5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethyltriazol-4-yl)-6-methylpyrido[3,2-b]indole

C34H36F4N6 — CID 138374972

About 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethyltriazol-4-yl)-6-methylpyrido[3,2-b]indole

5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethyltriazol-4-yl)-6-methylpyrido[3,2-b]indole (PubChem CID 138374972) has the molecular formula C34H36F4N6 and a molecular weight of 604.70 g/mol. Its IUPAC name is 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethyltriazol-4-yl)-6-methylpyrido[3,2-b]indole.

Molecular Properties

• Compound Name: 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethyltriazol-4-yl)-6-methylpyrido[3,2-b]indole
• PubChem CID: 138374972
• Molecular Formula: C34H36F4N6
• Molecular Weight: 604.70 g/mol
• Exact Mass: 604.29
• IUPAC Name: 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethyltriazol-4-yl)-6-methylpyrido[3,2-b]indole
• SMILES: Cc1nnn(C)c1-c1cnc2c3c(N4CCC(F)(F)CC4)ccc(C)c3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1
• InChI: InChI=1S/C34H36F4N6/c1-21-9-10-26(43-17-15-34(37,38)16-18-43)28-29-27(19-25(20-39-29)31-22(2)40-41-42(31)3)44(30(21)28)32(23-7-5-4-6-8-23)24-11-13-33(35,36)14-12-24/h4-10,19-20,24,32H,11-18H2,1-3H3
• InChIKey: APWOWZOAOVVPFF-UHFFFAOYSA-N
• XLogP: 8.25
• TPSA: 51.77 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.70
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethyltriazol-4-yl)-6-methylpyrido[3,2-b]indole?

The IUPAC name of 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethyltriazol-4-yl)-6-methylpyrido[3,2-b]indole (CID 138374972) is 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethyltriazol-4-yl)-6-methylpyrido[3,2-b]indole.

What is the SMILES notation for 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethyltriazol-4-yl)-6-methylpyrido[3,2-b]indole?

The canonical SMILES for 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethyltriazol-4-yl)-6-methylpyrido[3,2-b]indole is Cc1nnn(C)c1-c1cnc2c3c(N4CCC(F)(F)CC4)ccc(C)c3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1.

What is the InChIKey of 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethyltriazol-4-yl)-6-methylpyrido[3,2-b]indole?

The InChIKey is APWOWZOAOVVPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F4N6/c1-21-9-10-26(43-17-15-34(37,38)16-18-43)28-29-27(19-25(20-39-29)31-22(2)40-41-42(31)3)44(30(21)28)32(23-7-5-4-6-8-23)24-11-13-33(35,36)14-12-24/h4-10,19-20,24,32H,11-18H2,1-3H3.

What are the key properties of 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethyltriazol-4-yl)-6-methylpyrido[3,2-b]indole?

5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethyltriazol-4-yl)-6-methylpyrido[3,2-b]indole has a molecular weight of 604.70 g/mol, XLogP of 8.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethyltriazol-4-yl)-6-methylpyrido[3,2-b]indole is sourced from PubChem (CID 138374972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).