Kimia Biosciences

CAS 401566-80-1

Chemistry, 1 End Use API, 23 Related Intermediates

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Also known as: 401566-80-1, Tert-butyl (2s,4s)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate, (2s,4s)-4-(4-(3-methyl-1-phenyl-1h-pyrazol-5-yl)-1-piperazinyl)-2-(3-thiazolidinylcarbonyl)-1-pyrrolidinecarboxylic acid tert-butyl ester, Schembl1335569, Bra56680, Cs-m1875

Molecular Formula

C₂₇H₃₈N₆O₃S

Molecular Weight

526.7 g/mol

InChI Key

PMBLBXYTGVIKEP-GOTSBHOMSA-N

1 2D Structure

CAS 401566-80-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

tert-butyl (2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate

2.1.2 InChI

InChI=1S/C27H38N6O3S/c1-20-16-24(33(28-20)21-8-6-5-7-9-21)30-12-10-29(11-13-30)22-17-23(25(34)31-14-15-37-19-31)32(18-22)26(35)36-27(2,3)4/h5-9,16,22-23H,10-15,17-19H2,1-4H3/t22-,23-/m0/s1

2.1.3 InChI Key

PMBLBXYTGVIKEP-GOTSBHOMSA-N

2.1.4 Canonical SMILES

CC1=NN(C(=C1)N2CCN(CC2)C3CC(N(C3)C(=O)OC(C)(C)C)C(=O)N4CCSC4)C5=CC=CC=C5

2.1.5 Isomeric SMILES

CC1=NN(C(=C1)N2CCN(CC2)[C@H]3C[C@H](N(C3)C(=O)OC(C)(C)C)C(=O)N4CCSC4)C5=CC=CC=C5

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 401566-80-1

2. Tert-butyl (2s,4s)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate

3. (2s,4s)-4-(4-(3-methyl-1-phenyl-1h-pyrazol-5-yl)-1-piperazinyl)-2-(3-thiazolidinylcarbonyl)-1-pyrrolidinecarboxylic Acid Tert-butyl Ester

4. Schembl1335569

5. Bra56680

6. Cs-m1875

7. Akos037650174

8. Cs-14399

9. C12365

10. (2s,4s)-4-[4-(3-methyl-1-phenyl-1h-pyrazol-5-yl)-1-piperazinyl]-2-(3-thiazolidinylcarbonyl)-1-pyrrolidinecarboxylicacidtert-butylester

11. (2s,4s)-4-[4-(3-methyl-1-phenyl-1h-pyrazole-5-yl)piperazine-1-yl]-2-(thiazolidine-3-ylcarbonyl)pyrrolidine-1-carboxylic Acid Tert-butyl Ester

12. 1-pyrrolidinecarboxylic Acid,4-[4-(3-methyl-1-phenyl-1h-pyrazol-5-yl)-1-piperazinyl]-2-(3-thiazolidinylcarbonyl)-,1,1-dimethylethyl Ester,(2s,4s)-

13. 3-{(2s,4s)-1-(1,1-dimethylethyloxycarbonyl)-4-[4-(3-methyl-1-phenyl-1h-pyrazol-5-yl)piperazin-1-yl]pyrrolidin-2-ylcarbonyl}thiazolidine

2.3 Create Date

2012-11-30

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₃₈N₆O₃S
Molecular Weight	526.7 g/mol
XLogP3	3.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Exact Mass	526.27261027 g/mol
Monoisotopic Mass	526.27261027 g/mol
Topological Polar Surface Area	99.4 Å²
Heavy Atom Count	37
Formal Charge	0
Complexity	811
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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1-(3-methyl-1-phenyl-1H-pyrazol-5-yl)piperazine

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CAS Number

401566-79-8

End Use API

Teneligliptin Hydrobromide

About the Company

Kimia Biosciences, established in 1993, is focused on manufacturing bulk drugs for various therapeutic se...

Kimia Biosciences, established in 1993, is focused on manufacturing bulk drugs for various therapeutic segments. With a strong emphasis on excellence and advanced technologies, Kimia aims to become a globally recognized company in both APIs and FDFs while upholding clean business practices. Kimia's state-of-the-art facilities at Village Bhondsi, Gurugram enable it to produce a wide range of APIs. Kimia also plans to establish its own facilities for lifestyle segments, adhering to international regulatory standards. Kimia aims to provide the best pharmaceutical products and support to consumers and healthcare professionals.

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