9-(2,2-difluoroethoxy)-3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole

C29H29F3N6O4S — CID 121422513

About 9-(2,2-difluoroethoxy)-3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole

9-(2,2-difluoroethoxy)-3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole (PubChem CID 121422513) has the molecular formula C29H29F3N6O4S and a molecular weight of 614.65 g/mol. Its IUPAC name is 9-(2,2-difluoroethoxy)-3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole.

Molecular Properties

• Compound Name: 9-(2,2-difluoroethoxy)-3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole
• PubChem CID: 121422513
• Molecular Formula: C29H29F3N6O4S
• Molecular Weight: 614.65 g/mol
• Exact Mass: 614.19
• IUPAC Name: 9-(2,2-difluoroethoxy)-3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole
• SMILES: Cc1nnn(C)c1-c1cnc2c3c(OCC(F)F)ccc(S(C)(=O)=O)c3n(C(c3ncccc3F)C3CCOCC3)c2c1
• InChI: InChI=1S/C29H29F3N6O4S/c1-16-27(37(2)36-35-16)18-13-20-26(34-14-18)24-21(42-15-23(31)32)6-7-22(43(3,39)40)29(24)38(20)28(17-8-11-41-12-9-17)25-19(30)5-4-10-33-25/h4-7,10,13-14,17,23,28H,8-9,11-12,15H2,1-3H3
• InChIKey: QQTAMQXGIHGXDH-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 114.02 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.65
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 9-(2,2-difluoroethoxy)-3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole?

The IUPAC name of 9-(2,2-difluoroethoxy)-3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole (CID 121422513) is 9-(2,2-difluoroethoxy)-3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole.

What is the SMILES notation for 9-(2,2-difluoroethoxy)-3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole?

The canonical SMILES for 9-(2,2-difluoroethoxy)-3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole is Cc1nnn(C)c1-c1cnc2c3c(OCC(F)F)ccc(S(C)(=O)=O)c3n(C(c3ncccc3F)C3CCOCC3)c2c1.

What is the InChIKey of 9-(2,2-difluoroethoxy)-3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole?

The InChIKey is QQTAMQXGIHGXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N6O4S/c1-16-27(37(2)36-35-16)18-13-20-26(34-14-18)24-21(42-15-23(31)32)6-7-22(43(3,39)40)29(24)38(20)28(17-8-11-41-12-9-17)25-19(30)5-4-10-33-25/h4-7,10,13-14,17,23,28H,8-9,11-12,15H2,1-3H3.

What are the key properties of 9-(2,2-difluoroethoxy)-3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole?

9-(2,2-difluoroethoxy)-3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole has a molecular weight of 614.65 g/mol, XLogP of 4.89, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(2,2-difluoroethoxy)-3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole is sourced from PubChem (CID 121422513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).