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

C27H22ClFN6O2 — CID 171600022

IUPAC(1R,5S)-3-[5-[3-(5-chloro-3-fluoro-2-methylindazol-4-yl)-7-methylindazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCc1cccc2c(-c3c(Cl)ccc4nn(C)c(F)c34)nn(-c3ccc(N4C[C@@H]5C(C(=O)O)[C@@H]5C4)nc3)c12
InChIInChI=1S/C27H22ClFN6O2/c1-13-4-3-5-15-24(22-18(28)7-8-19-23(22)26(29)33(2)31-19)32-35(25(13)15)14-6-9-20(30-10-14)34-11-16-17(12-34)21(16)27(36)37/h3-10,16-17,21H,11-12H2,1-2H3,(H,36,37)/t16-,17+,21?
InChIKeyKGYFSECSUWACHL-QRTHJKPMSA-N
MW516.96 g/mol
LogP4.84
Rot. Bonds4

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

(1R,5S)-3-[5-[3-(5-chloro-3-fluoro-2-methylindazol-4-yl)-7-methylindazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 171600022) has the molecular formula C27H22ClFN6O2 and a molecular weight of 516.96 g/mol. Its IUPAC name is (1R,5S)-3-[5-[3-(5-chloro-3-fluoro-2-methylindazol-4-yl)-7-methylindazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name(1R,5S)-3-[5-[3-(5-chloro-3-fluoro-2-methylindazol-4-yl)-7-methylindazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID171600022
Molecular FormulaC27H22ClFN6O2
Molecular Weight516.96 g/mol
Exact Mass516.15
IUPAC Name(1R,5S)-3-[5-[3-(5-chloro-3-fluoro-2-methylindazol-4-yl)-7-methylindazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCc1cccc2c(-c3c(Cl)ccc4nn(C)c(F)c34)nn(-c3ccc(N4C[C@@H]5C(C(=O)O)[C@@H]5C4)nc3)c12
InChIInChI=1S/C27H22ClFN6O2/c1-13-4-3-5-15-24(22-18(28)7-8-19-23(22)26(29)33(2)31-19)32-35(25(13)15)14-6-9-20(30-10-14)34-11-16-17(12-34)21(16)27(36)37/h3-10,16-17,21H,11-12H2,1-2H3,(H,36,37)/t16-,17+,21?
InChIKeyKGYFSECSUWACHL-QRTHJKPMSA-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 (1R,5S)-3-[5-[3-(5-chloro-3-fluoro-2-methylindazol-4-yl)-7-methylindazol-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 (1R,5S)-3-[5-[3-(5-chloro-3-fluoro-2-methylindazol-4-yl)-7-methylindazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of (1R,5S)-3-[5-[3-(5-chloro-3-fluoro-2-methylindazol-4-yl)-7-methylindazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (CID 171600022) is (1R,5S)-3-[5-[3-(5-chloro-3-fluoro-2-methylindazol-4-yl)-7-methylindazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for (1R,5S)-3-[5-[3-(5-chloro-3-fluoro-2-methylindazol-4-yl)-7-methylindazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for (1R,5S)-3-[5-[3-(5-chloro-3-fluoro-2-methylindazol-4-yl)-7-methylindazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is Cc1cccc2c(-c3c(Cl)ccc4nn(C)c(F)c34)nn(-c3ccc(N4C[C@@H]5C(C(=O)O)[C@@H]5C4)nc3)c12.
What is the InChIKey of (1R,5S)-3-[5-[3-(5-chloro-3-fluoro-2-methylindazol-4-yl)-7-methylindazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is KGYFSECSUWACHL-QRTHJKPMSA-N. The full InChI is InChI=1S/C27H22ClFN6O2/c1-13-4-3-5-15-24(22-18(28)7-8-19-23(22)26(29)33(2)31-19)32-35(25(13)15)14-6-9-20(30-10-14)34-11-16-17(12-34)21(16)27(36)37/h3-10,16-17,21H,11-12H2,1-2H3,(H,36,37)/t16-,17+,21?.
What are the key properties of (1R,5S)-3-[5-[3-(5-chloro-3-fluoro-2-methylindazol-4-yl)-7-methylindazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
(1R,5S)-3-[5-[3-(5-chloro-3-fluoro-2-methylindazol-4-yl)-7-methylindazol-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 (1R,5S)-3-[5-[3-(5-chloro-3-fluoro-2-methylindazol-4-yl)-7-methylindazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 171600022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).