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 171533517

IUPAC3-[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
SMILESCc1c(Cl)c(F)cc2c(-c3cccc4nn(C)cc34)nn(-c3ccc(N4CC5C(C4)C5C(=O)O)nc3)c12
InChIInChI=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)
InChIKeyPZQPSJILASIQJB-UHFFFAOYSA-N
MW516.96 g/mol
LogP4.84
Rot. Bonds4

About 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

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 171533517) has the molecular formula C27H22ClFN6O2 and a molecular weight of 516.96 g/mol. Its IUPAC name is 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 Name3-[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 CID171533517
Molecular FormulaC27H22ClFN6O2
Molecular Weight516.96 g/mol
Exact Mass516.15
IUPAC Name3-[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
SMILESCc1c(Cl)c(F)cc2c(-c3cccc4nn(C)cc34)nn(-c3ccc(N4CC5C(C4)C5C(=O)O)nc3)c12
InChIInChI=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)
InChIKeyPZQPSJILASIQJB-UHFFFAOYSA-N
XLogP4.84
TPSA89.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.96
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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 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 171533517) is 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 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 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(N4CC5C(C4)C5C(=O)O)nc3)c12.
What is the InChIKey of 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-UHFFFAOYSA-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).
What are the key properties of 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?
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 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 171533517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).