1-[5-[6-chloro-5-fluoro-7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid

C27H24ClFN6O2 — CID 171533469

IUPAC1-[5-[6-chloro-5-fluoro-7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCc1c(Cl)c(F)cc2c(-c3cccc4nn(C)cc34)nn(-c3ccc(N4CCC(C(=O)O)CC4)nc3)c12
InChIInChI=1S/C27H24ClFN6O2/c1-15-24(28)21(29)12-19-25(18-4-3-5-22-20(18)14-33(2)31-22)32-35(26(15)19)17-6-7-23(30-13-17)34-10-8-16(9-11-34)27(36)37/h3-7,12-14,16H,8-11H2,1-2H3,(H,36,37)
InChIKeyJFAMUYAFNMEFCK-UHFFFAOYSA-N
MW518.98 g/mol
LogP5.38
Rot. Bonds4

About 1-[5-[6-chloro-5-fluoro-7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid

1-[5-[6-chloro-5-fluoro-7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 171533469) has the molecular formula C27H24ClFN6O2 and a molecular weight of 518.98 g/mol. Its IUPAC name is 1-[5-[6-chloro-5-fluoro-7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-[6-chloro-5-fluoro-7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid
PubChem CID171533469
Molecular FormulaC27H24ClFN6O2
Molecular Weight518.98 g/mol
Exact Mass518.16
IUPAC Name1-[5-[6-chloro-5-fluoro-7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCc1c(Cl)c(F)cc2c(-c3cccc4nn(C)cc34)nn(-c3ccc(N4CCC(C(=O)O)CC4)nc3)c12
InChIInChI=1S/C27H24ClFN6O2/c1-15-24(28)21(29)12-19-25(18-4-3-5-22-20(18)14-33(2)31-22)32-35(26(15)19)17-6-7-23(30-13-17)34-10-8-16(9-11-34)27(36)37/h3-7,12-14,16H,8-11H2,1-2H3,(H,36,37)
InChIKeyJFAMUYAFNMEFCK-UHFFFAOYSA-N
XLogP5.38
TPSA89.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.98
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[6-chloro-5-fluoro-7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[5-[6-chloro-5-fluoro-7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid (CID 171533469) is 1-[5-[6-chloro-5-fluoro-7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-[6-chloro-5-fluoro-7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-[6-chloro-5-fluoro-7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid is Cc1c(Cl)c(F)cc2c(-c3cccc4nn(C)cc34)nn(-c3ccc(N4CCC(C(=O)O)CC4)nc3)c12.
What is the InChIKey of 1-[5-[6-chloro-5-fluoro-7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid?
The InChIKey is JFAMUYAFNMEFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClFN6O2/c1-15-24(28)21(29)12-19-25(18-4-3-5-22-20(18)14-33(2)31-22)32-35(26(15)19)17-6-7-23(30-13-17)34-10-8-16(9-11-34)27(36)37/h3-7,12-14,16H,8-11H2,1-2H3,(H,36,37).
What are the key properties of 1-[5-[6-chloro-5-fluoro-7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid?
1-[5-[6-chloro-5-fluoro-7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 518.98 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[6-chloro-5-fluoro-7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 171533469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).