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

C32H34F2N6O — CID 122689914

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

7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole (PubChem CID 122689914) has the molecular formula C32H34F2N6O and a molecular weight of 556.66 g/mol. Its IUPAC name is 7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole.

Molecular Properties

• Compound Name: 7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
• PubChem CID: 122689914
• Molecular Formula: C32H34F2N6O
• Molecular Weight: 556.66 g/mol
• Exact Mass: 556.28
• IUPAC Name: 7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
• SMILES: Cc1nnn(C)c1-c1cnc2c3ccc(N4CCC(F)(F)CC4)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
• InChI: InChI=1S/C32H34F2N6O/c1-21-30(38(2)37-36-21)24-18-28-29(35-20-24)26-9-8-25(39-14-12-32(33,34)13-15-39)19-27(26)40(28)31(22-6-4-3-5-7-22)23-10-16-41-17-11-23/h3-9,18-20,23,31H,10-17H2,1-2H3/t31-/m1/s1
• InChIKey: HXKQWBDIAXQTLS-WJOKGBTCSA-N
• XLogP: 6.54
• TPSA: 61.00 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.66
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole (CID 122689914) is 7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)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-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole?

The canonical SMILES for 7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole is Cc1nnn(C)c1-c1cnc2c3ccc(N4CCC(F)(F)CC4)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1.

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

The InChIKey is HXKQWBDIAXQTLS-WJOKGBTCSA-N. The full InChI is InChI=1S/C32H34F2N6O/c1-21-30(38(2)37-36-21)24-18-28-29(35-20-24)26-9-8-25(39-14-12-32(33,34)13-15-39)19-27(26)40(28)31(22-6-4-3-5-7-22)23-10-16-41-17-11-23/h3-9,18-20,23,31H,10-17H2,1-2H3/t31-/m1/s1.

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

7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole has a molecular weight of 556.66 g/mol, XLogP of 6.54, 5 rotatable bonds, 0 hydrogen bond donors, and 7 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-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole is sourced from PubChem (CID 122689914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).