5-[(4,4-difluorocyclohexyl)-(3-fluoro-2-pyridinyl)methyl]-3-(3,5-dimethyltriazol-4-yl)-7-methylsulfonylpyrido[3,2-b]indole

C56H54F6N12O4S2 — CID 159461194

About 5-[(4,4-difluorocyclohexyl)-(3-fluoro-2-pyridinyl)methyl]-3-(3,5-dimethyltriazol-4-yl)-7-methylsulfonylpyrido[3,2-b]indole

5-[(4,4-difluorocyclohexyl)-(3-fluoro-2-pyridinyl)methyl]-3-(3,5-dimethyltriazol-4-yl)-7-methylsulfonylpyrido[3,2-b]indole (PubChem CID 159461194) has the molecular formula C56H54F6N12O4S2 and a molecular weight of 1137.25 g/mol. Its IUPAC name is 5-[(4,4-difluorocyclohexyl)-(3-fluoro-2-pyridinyl)methyl]-3-(3,5-dimethyltriazol-4-yl)-7-methylsulfonylpyrido[3,2-b]indole.

Molecular Properties

• Compound Name: 5-[(4,4-difluorocyclohexyl)-(3-fluoro-2-pyridinyl)methyl]-3-(3,5-dimethyltriazol-4-yl)-7-methylsulfonylpyrido[3,2-b]indole
• PubChem CID: 159461194
• Molecular Formula: C56H54F6N12O4S2
• Molecular Weight: 1137.25 g/mol
• Exact Mass: 1136.37
• IUPAC Name: 5-[(4,4-difluorocyclohexyl)-(3-fluoro-2-pyridinyl)methyl]-3-(3,5-dimethyltriazol-4-yl)-7-methylsulfonylpyrido[3,2-b]indole
• SMILES: Cc1nnn(C)c1-c1cnc2c3ccc(S(C)(=O)=O)cc3n(C(c3ncccc3F)C3CCC(F)(F)CC3)c2c1.Cc1nnn(C)c1-c1cnc2c3ccc(S(C)(=O)=O)cc3n(C(c3ncccc3F)C3CCC(F)(F)CC3)c2c1
• InChI: InChI=1S/2C28H27F3N6O2S/c2*1-16-26(36(2)35-34-16)18-13-23-24(33-15-18)20-7-6-19(40(3,38)39)14-22(20)37(23)27(25-21(29)5-4-12-32-25)17-8-10-28(30,31)11-9-17/h2*4-7,12-15,17,27H,8-11H2,1-3H3
• InChIKey: LUPNQKNPWKTYSJ-UHFFFAOYSA-N
• XLogP: 11.29
• TPSA: 191.12 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1137.25
LogP ≤ 5	11.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 5-[(4,4-difluorocyclohexyl)-(3-fluoro-2-pyridinyl)methyl]-3-(3,5-dimethyltriazol-4-yl)-7-methylsulfonylpyrido[3,2-b]indole?

The IUPAC name of 5-[(4,4-difluorocyclohexyl)-(3-fluoro-2-pyridinyl)methyl]-3-(3,5-dimethyltriazol-4-yl)-7-methylsulfonylpyrido[3,2-b]indole (CID 159461194) is 5-[(4,4-difluorocyclohexyl)-(3-fluoro-2-pyridinyl)methyl]-3-(3,5-dimethyltriazol-4-yl)-7-methylsulfonylpyrido[3,2-b]indole.

What is the SMILES notation for 5-[(4,4-difluorocyclohexyl)-(3-fluoro-2-pyridinyl)methyl]-3-(3,5-dimethyltriazol-4-yl)-7-methylsulfonylpyrido[3,2-b]indole?

The canonical SMILES for 5-[(4,4-difluorocyclohexyl)-(3-fluoro-2-pyridinyl)methyl]-3-(3,5-dimethyltriazol-4-yl)-7-methylsulfonylpyrido[3,2-b]indole is Cc1nnn(C)c1-c1cnc2c3ccc(S(C)(=O)=O)cc3n(C(c3ncccc3F)C3CCC(F)(F)CC3)c2c1.Cc1nnn(C)c1-c1cnc2c3ccc(S(C)(=O)=O)cc3n(C(c3ncccc3F)C3CCC(F)(F)CC3)c2c1.

What is the InChIKey of 5-[(4,4-difluorocyclohexyl)-(3-fluoro-2-pyridinyl)methyl]-3-(3,5-dimethyltriazol-4-yl)-7-methylsulfonylpyrido[3,2-b]indole?

The InChIKey is LUPNQKNPWKTYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H27F3N6O2S/c2*1-16-26(36(2)35-34-16)18-13-23-24(33-15-18)20-7-6-19(40(3,38)39)14-22(20)37(23)27(25-21(29)5-4-12-32-25)17-8-10-28(30,31)11-9-17/h2*4-7,12-15,17,27H,8-11H2,1-3H3.

What are the key properties of 5-[(4,4-difluorocyclohexyl)-(3-fluoro-2-pyridinyl)methyl]-3-(3,5-dimethyltriazol-4-yl)-7-methylsulfonylpyrido[3,2-b]indole?

5-[(4,4-difluorocyclohexyl)-(3-fluoro-2-pyridinyl)methyl]-3-(3,5-dimethyltriazol-4-yl)-7-methylsulfonylpyrido[3,2-b]indole has a molecular weight of 1137.25 g/mol, XLogP of 11.29, 10 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4,4-difluorocyclohexyl)-(3-fluoro-2-pyridinyl)methyl]-3-(3,5-dimethyltriazol-4-yl)-7-methylsulfonylpyrido[3,2-b]indole is sourced from PubChem (CID 159461194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).