(1S,5R)-3-[5-[6-chloro-5-fluoro-7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

C27H22ClFN6O2 — CID 171589986

About (1S,5R)-3-[5-[6-chloro-5-fluoro-7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

(1S,5R)-3-[5-[6-chloro-5-fluoro-7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 171589986) has the molecular formula C27H22ClFN6O2 and a molecular weight of 516.96 g/mol. Its IUPAC name is (1S,5R)-3-[5-[6-chloro-5-fluoro-7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

• Compound Name: (1S,5R)-3-[5-[6-chloro-5-fluoro-7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
• PubChem CID: 171589986
• Molecular Formula: C27H22ClFN6O2
• Molecular Weight: 516.96 g/mol
• Exact Mass: 516.15
• IUPAC Name: (1S,5R)-3-[5-[6-chloro-5-fluoro-7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
• SMILES: Cc1c(Cl)c(F)cc2c(-c3cccc4nn(C)cc34)nn(-c3ccc(N4C[C@@H]5C(C(=O)O)[C@@H]5C4)nc3)c12
• InChI: InChI=1S/C27H22ClFN6O2/c1-13-24(28)20(29)8-16-25(15-4-3-5-21-17(15)10-33(2)31-21)32-35(26(13)16)14-6-7-22(30-9-14)34-11-18-19(12-34)23(18)27(36)37/h3-10,18-19,23H,11-12H2,1-2H3,(H,36,37)/t18-,19+,23?
• InChIKey: PZQPSJILASIQJB-LIMIJEPZSA-N
• XLogP: 4.84
• TPSA: 89.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.96
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[5-[6-chloro-5-fluoro-7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?

The IUPAC name of (1S,5R)-3-[5-[6-chloro-5-fluoro-7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (CID 171589986) is (1S,5R)-3-[5-[6-chloro-5-fluoro-7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.

What is the SMILES notation for (1S,5R)-3-[5-[6-chloro-5-fluoro-7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?

The canonical SMILES for (1S,5R)-3-[5-[6-chloro-5-fluoro-7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is Cc1c(Cl)c(F)cc2c(-c3cccc4nn(C)cc34)nn(-c3ccc(N4C[C@@H]5C(C(=O)O)[C@@H]5C4)nc3)c12.

What is the InChIKey of (1S,5R)-3-[5-[6-chloro-5-fluoro-7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?

The InChIKey is PZQPSJILASIQJB-LIMIJEPZSA-N. The full InChI is InChI=1S/C27H22ClFN6O2/c1-13-24(28)20(29)8-16-25(15-4-3-5-21-17(15)10-33(2)31-21)32-35(26(13)16)14-6-7-22(30-9-14)34-11-18-19(12-34)23(18)27(36)37/h3-10,18-19,23H,11-12H2,1-2H3,(H,36,37)/t18-,19+,23?.

What are the key properties of (1S,5R)-3-[5-[6-chloro-5-fluoro-7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?

(1S,5R)-3-[5-[6-chloro-5-fluoro-7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 516.96 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R)-3-[5-[6-chloro-5-fluoro-7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 171589986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).