5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyltriazol-4-yl)-6,7-difluoro-9-methylsulfonylpyrido[3,2-b]indole

C29H27F4N5O2S — CID 121422482

About 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyltriazol-4-yl)-6,7-difluoro-9-methylsulfonylpyrido[3,2-b]indole

5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyltriazol-4-yl)-6,7-difluoro-9-methylsulfonylpyrido[3,2-b]indole (PubChem CID 121422482) has the molecular formula C29H27F4N5O2S and a molecular weight of 585.63 g/mol. Its IUPAC name is 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyltriazol-4-yl)-6,7-difluoro-9-methylsulfonylpyrido[3,2-b]indole.

Molecular Properties

• Compound Name: 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyltriazol-4-yl)-6,7-difluoro-9-methylsulfonylpyrido[3,2-b]indole
• PubChem CID: 121422482
• Molecular Formula: C29H27F4N5O2S
• Molecular Weight: 585.63 g/mol
• Exact Mass: 585.18
• IUPAC Name: 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyltriazol-4-yl)-6,7-difluoro-9-methylsulfonylpyrido[3,2-b]indole
• SMILES: Cc1nnn(C)c1-c1cnc2c3c(S(C)(=O)=O)cc(F)c(F)c3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1
• InChI: InChI=1S/C29H27F4N5O2S/c1-16-26(37(2)36-35-16)19-13-21-25(34-15-19)23-22(41(3,39)40)14-20(30)24(31)28(23)38(21)27(17-7-5-4-6-8-17)18-9-11-29(32,33)12-10-18/h4-8,13-15,18,27H,9-12H2,1-3H3
• InChIKey: AFBUWCSZVYNDMX-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 82.67 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.63
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyltriazol-4-yl)-6,7-difluoro-9-methylsulfonylpyrido[3,2-b]indole?

The IUPAC name of 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyltriazol-4-yl)-6,7-difluoro-9-methylsulfonylpyrido[3,2-b]indole (CID 121422482) is 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyltriazol-4-yl)-6,7-difluoro-9-methylsulfonylpyrido[3,2-b]indole.

What is the SMILES notation for 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyltriazol-4-yl)-6,7-difluoro-9-methylsulfonylpyrido[3,2-b]indole?

The canonical SMILES for 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyltriazol-4-yl)-6,7-difluoro-9-methylsulfonylpyrido[3,2-b]indole is Cc1nnn(C)c1-c1cnc2c3c(S(C)(=O)=O)cc(F)c(F)c3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1.

What is the InChIKey of 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyltriazol-4-yl)-6,7-difluoro-9-methylsulfonylpyrido[3,2-b]indole?

The InChIKey is AFBUWCSZVYNDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F4N5O2S/c1-16-26(37(2)36-35-16)19-13-21-25(34-15-19)23-22(41(3,39)40)14-20(30)24(31)28(23)38(21)27(17-7-5-4-6-8-17)18-9-11-29(32,33)12-10-18/h4-8,13-15,18,27H,9-12H2,1-3H3.

What are the key properties of 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyltriazol-4-yl)-6,7-difluoro-9-methylsulfonylpyrido[3,2-b]indole?

5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyltriazol-4-yl)-6,7-difluoro-9-methylsulfonylpyrido[3,2-b]indole has a molecular weight of 585.63 g/mol, XLogP of 6.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyltriazol-4-yl)-6,7-difluoro-9-methylsulfonylpyrido[3,2-b]indole is sourced from PubChem (CID 121422482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).