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

C30H31F3N6O4S — CID 121422514

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

9-(2,2-difluoropropoxy)-3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole (PubChem CID 121422514) has the molecular formula C30H31F3N6O4S and a molecular weight of 628.68 g/mol. Its IUPAC name is 9-(2,2-difluoropropoxy)-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-difluoropropoxy)-3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole
• PubChem CID: 121422514
• Molecular Formula: C30H31F3N6O4S
• Molecular Weight: 628.68 g/mol
• Exact Mass: 628.21
• IUPAC Name: 9-(2,2-difluoropropoxy)-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(C)(F)F)ccc(S(C)(=O)=O)c3n(C(c3ncccc3F)C3CCOCC3)c2c1
• InChI: InChI=1S/C30H31F3N6O4S/c1-17-27(38(3)37-36-17)19-14-21-26(35-15-19)24-22(43-16-30(2,32)33)7-8-23(44(4,40)41)29(24)39(21)28(18-9-12-42-13-10-18)25-20(31)6-5-11-34-25/h5-8,11,14-15,18,28H,9-10,12-13,16H2,1-4H3
• InChIKey: DMUAWDLERZBDMJ-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 114.02 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.68
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 9-(2,2-difluoropropoxy)-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-difluoropropoxy)-3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole (CID 121422514) is 9-(2,2-difluoropropoxy)-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-difluoropropoxy)-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-difluoropropoxy)-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(C)(F)F)ccc(S(C)(=O)=O)c3n(C(c3ncccc3F)C3CCOCC3)c2c1.

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

The InChIKey is DMUAWDLERZBDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N6O4S/c1-17-27(38(3)37-36-17)19-14-21-26(35-15-19)24-22(43-16-30(2,32)33)7-8-23(44(4,40)41)29(24)39(21)28(18-9-12-42-13-10-18)25-20(31)6-5-11-34-25/h5-8,11,14-15,18,28H,9-10,12-13,16H2,1-4H3.

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

9-(2,2-difluoropropoxy)-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 628.68 g/mol, XLogP of 5.28, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(2,2-difluoropropoxy)-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 121422514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).