Shanghai Jinli Biotechnology

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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CAS Number

401564-36-1

End Use API

Teneligliptin Hydrobromide

About the Company

Founded in 2008, Shanghai Jinli Biotechnology Co., Ltd. is a scientific and technological industrial ente...

Founded in 2008, Shanghai Jinli Biotechnology Co., Ltd. is a scientific and technological industrial enterprise that specializes in the research and development, production, and sales of pharmaceutical intermediates and health care products, and has the right to self-export. The company is located in Jinshan Sub-district of Shanghai Chemical Industry Zone, adjacent to Shanghai Petrochemical in the west, Shanghai Chemical Industry Zone in the east, G15 and S4 expressway Tingwei highway exit, the transportation is very convenient and the geographical position is superior.

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