7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole

C31H32F3N7O — CID 138374969

About 7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole

7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole (PubChem CID 138374969) has the molecular formula C31H32F3N7O and a molecular weight of 575.64 g/mol. Its IUPAC name is 7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole.

Molecular Properties

• Compound Name: 7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole
• PubChem CID: 138374969
• Molecular Formula: C31H32F3N7O
• Molecular Weight: 575.64 g/mol
• Exact Mass: 575.26
• IUPAC Name: 7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole
• SMILES: Cc1nnn(C)c1-c1cnc2c3ccc(N4CCC(F)(F)CC4)cc3n(C(c3ncccc3F)C3CCOCC3)c2c1
• InChI: InChI=1S/C31H32F3N7O/c1-19-29(39(2)38-37-19)21-16-26-27(36-18-21)23-6-5-22(40-12-9-31(33,34)10-13-40)17-25(23)41(26)30(20-7-14-42-15-8-20)28-24(32)4-3-11-35-28/h3-6,11,16-18,20,30H,7-10,12-15H2,1-2H3
• InChIKey: WBXXXAKXPHKBOW-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 73.89 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.64
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole?

The IUPAC name of 7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole (CID 138374969) is 7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole.

What is the SMILES notation for 7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole?

The canonical SMILES for 7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole is Cc1nnn(C)c1-c1cnc2c3ccc(N4CCC(F)(F)CC4)cc3n(C(c3ncccc3F)C3CCOCC3)c2c1.

What is the InChIKey of 7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole?

The InChIKey is WBXXXAKXPHKBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N7O/c1-19-29(39(2)38-37-19)21-16-26-27(36-18-21)23-6-5-22(40-12-9-31(33,34)10-13-40)17-25(23)41(26)30(20-7-14-42-15-8-20)28-24(32)4-3-11-35-28/h3-6,11,16-18,20,30H,7-10,12-15H2,1-2H3.

What are the key properties of 7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole?

7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole has a molecular weight of 575.64 g/mol, XLogP of 6.08, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole is sourced from PubChem (CID 138374969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).