5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indole-7-carboxylic acid

C29H27F2N5O2 — CID 175222175

IUPAC5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indole-7-carboxylic acid
SMILESCc1nnn(C)c1-c1cnc2c3ccc(C(=O)O)cc3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C29H27F2N5O2/c1-17-26(35(2)34-33-17)21-15-24-25(32-16-21)22-9-8-20(28(37)38)14-23(22)36(24)27(18-6-4-3-5-7-18)19-10-12-29(30,31)13-11-19/h3-9,14-16,19,27H,10-13H2,1-2H3,(H,37,38)
InChIKeyCSZROMMQQOVIQK-UHFFFAOYSA-N
MW515.56 g/mol
LogP6.41
Rot. Bonds5

About 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indole-7-carboxylic acid

5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indole-7-carboxylic acid (PubChem CID 175222175) has the molecular formula C29H27F2N5O2 and a molecular weight of 515.56 g/mol. Its IUPAC name is 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indole-7-carboxylic acid.

Molecular Properties

Compound Name5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indole-7-carboxylic acid
PubChem CID175222175
Molecular FormulaC29H27F2N5O2
Molecular Weight515.56 g/mol
Exact Mass515.21
IUPAC Name5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indole-7-carboxylic acid
SMILESCc1nnn(C)c1-c1cnc2c3ccc(C(=O)O)cc3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C29H27F2N5O2/c1-17-26(35(2)34-33-17)21-15-24-25(32-16-21)22-9-8-20(28(37)38)14-23(22)36(24)27(18-6-4-3-5-7-18)19-10-12-29(30,31)13-11-19/h3-9,14-16,19,27H,10-13H2,1-2H3,(H,37,38)
InChIKeyCSZROMMQQOVIQK-UHFFFAOYSA-N
XLogP6.41
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.56
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indole-7-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indole-7-carboxylic acid?
The IUPAC name of 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indole-7-carboxylic acid (CID 175222175) is 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indole-7-carboxylic acid.
What is the SMILES notation for 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indole-7-carboxylic acid?
The canonical SMILES for 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indole-7-carboxylic acid is Cc1nnn(C)c1-c1cnc2c3ccc(C(=O)O)cc3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1.
What is the InChIKey of 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indole-7-carboxylic acid?
The InChIKey is CSZROMMQQOVIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N5O2/c1-17-26(35(2)34-33-17)21-15-24-25(32-16-21)22-9-8-20(28(37)38)14-23(22)36(24)27(18-6-4-3-5-7-18)19-10-12-29(30,31)13-11-19/h3-9,14-16,19,27H,10-13H2,1-2H3,(H,37,38).
What are the key properties of 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indole-7-carboxylic acid?
5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indole-7-carboxylic acid has a molecular weight of 515.56 g/mol, XLogP of 6.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indole-7-carboxylic acid is sourced from PubChem (CID 175222175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).