CAS 877399-51-4

1 2D Structure

CAS 877399-51-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

tert-butyl 4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-3-yl]pyrazol-1-yl]piperidine-1-carboxylate

2.1.2 InChI

InChI=1S/C26H30Cl2FN5O3/c1-15(22-19(27)5-6-20(29)23(22)28)36-21-11-16(12-31-24(21)30)17-13-32-34(14-17)18-7-9-33(10-8-18)25(35)37-26(2,3)4/h5-6,11-15,18H,7-10H2,1-4H3,(H2,30,31)/t15-/m1/s1

2.1.3 InChI Key

QDGJKKNXEBCNJI-OAHLLOKOSA-N

2.1.4 Canonical SMILES

CC(C1=C(C=CC(=C1Cl)F)Cl)OC2=C(N=CC(=C2)C3=CN(N=C3)C4CCN(CC4)C(=O)OC(C)(C)C)N

2.1.5 Isomeric SMILES

C[C@H](C1=C(C=CC(=C1Cl)F)Cl)OC2=C(N=CC(=C2)C3=CN(N=C3)C4CCN(CC4)C(=O)OC(C)(C)C)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 877399-51-4

2. Tert-butyl 4-[4-[6-amino-5-[(1r)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-3-yl]pyrazol-1-yl]piperidine-1-carboxylate

3. C26h30cl2fn5o3

4. Schembl1902039

5. Dtxsid70678513

6. Amy11137

7. Cs-m0269

8. Mfcd18207062

9. Zinc97950111

10. Akos022174972

11. Ds-7500

12. Ac-27052

13. Tert-butyl 4-(4-(6-amino-5-((r)-1-(2,6-dichloro-3-fluorophenyl)ethoxy)pyridin-3-yl)-1h-pyrazol-1-yl)piperidine-1-carboxylate

14. F30002

15. (r)-tert-butyl4-(4-(6-amino-5-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)pyridin-3-yl)-1h-pyrazol-1-yl)piperidine-1-carboxylate

16. 4-(4-{6-amino-5-[(r)-1-(2,6-dichloro-3-fluoro-phenyl)-ethoxy]-pyridin-3 -yl}-pyrazol-1-yl)-piperidine-1-carboxylic Acid Tert-butyl Ester

17. 4-(4-{6-amino-5-[(r)-1-(2,6-dichloro-3-fluoro-phenyl)-ethoxy]-pyridin-3-yl}-pyrazol-1-yl)-piperidine-1-carboxylic Acid Tert-butyl Ester

18. Tert-butyl 4-(4-{6-amino-5-[(1r)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-3-yl}-1h-pyrazol-1-yl)piperidine-1-carboxylate

2.3 Create Date

2010-11-29

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₃₀Cl₂FN₅O₃
Molecular Weight	550.4 g/mol
XLogP3	5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	7
Exact Mass	549.1709734 g/mol
Monoisotopic Mass	549.1709734 g/mol
Topological Polar Surface Area	95.5 Å²
Heavy Atom Count	37
Formal Charge	0
Complexity	769
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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