7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethylimidazol-4-yl)-6-fluoro-5-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole;7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethylimidazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole

C65H66F7N11O2 — CID 158580326

About 7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethylimidazol-4-yl)-6-fluoro-5-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole;7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethylimidazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole

7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethylimidazol-4-yl)-6-fluoro-5-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole;7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethylimidazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole (PubChem CID 158580326) has the molecular formula C65H66F7N11O2 and a molecular weight of 1166.30 g/mol. Its IUPAC name is 7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethylimidazol-4-yl)-6-fluoro-5-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole;7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethylimidazol-4-yl)-6-fluoro-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-dimethylimidazol-4-yl)-6-fluoro-5-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole;7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethylimidazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
• PubChem CID: 158580326
• Molecular Formula: C65H66F7N11O2
• Molecular Weight: 1166.30 g/mol
• Exact Mass: 1165.53
• IUPAC Name: 7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethylimidazol-4-yl)-6-fluoro-5-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole;7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethylimidazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
• SMILES: Cc1ncn(C)c1-c1cnc2c3ccc(N4CCC(F)(F)CC4)c(F)c3n(C(c3ncccc3F)C3CCOCC3)c2c1.Cc1ncn(C)c1-c1cnc2c3ccc(N4CCC(F)(F)CC4)c(F)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1
• InChI: InChI=1S/C33H34F3N5O.C32H32F4N6O/c1-21-30(39(2)20-38-21)24-18-27-29(37-19-24)25-8-9-26(40-14-12-33(35,36)13-15-40)28(34)32(25)41(27)31(22-6-4-3-5-7-22)23-10-16-42-17-11-23;1-19-29(40(2)18-39-19)21-16-25-27(38-17-21)22-5-6-24(41-12-9-32(35,36)10-13-41)26(34)31(22)42(25)30(20-7-14-43-15-8-20)28-23(33)4-3-11-37-28/h3-9,18-20,23,31H,10-17H2,1-2H3;3-6,11,16-18,20,30H,7-10,12-15H2,1-2H3/t31-;/m1./s1
• InChIKey: HTEFUDZCIOBVQS-JSSVAETHSA-N
• XLogP: 14.11
• TPSA: 109.11 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1166.30
LogP ≤ 5	14.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethylimidazol-4-yl)-6-fluoro-5-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole;7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethylimidazol-4-yl)-6-fluoro-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-dimethylimidazol-4-yl)-6-fluoro-5-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole;7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethylimidazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole (CID 158580326) is 7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethylimidazol-4-yl)-6-fluoro-5-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole;7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethylimidazol-4-yl)-6-fluoro-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-dimethylimidazol-4-yl)-6-fluoro-5-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole;7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethylimidazol-4-yl)-6-fluoro-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-dimethylimidazol-4-yl)-6-fluoro-5-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole;7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethylimidazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole is Cc1ncn(C)c1-c1cnc2c3ccc(N4CCC(F)(F)CC4)c(F)c3n(C(c3ncccc3F)C3CCOCC3)c2c1.Cc1ncn(C)c1-c1cnc2c3ccc(N4CCC(F)(F)CC4)c(F)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1.

What is the InChIKey of 7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethylimidazol-4-yl)-6-fluoro-5-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole;7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethylimidazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole?

The InChIKey is HTEFUDZCIOBVQS-JSSVAETHSA-N. The full InChI is InChI=1S/C33H34F3N5O.C32H32F4N6O/c1-21-30(39(2)20-38-21)24-18-27-29(37-19-24)25-8-9-26(40-14-12-33(35,36)13-15-40)28(34)32(25)41(27)31(22-6-4-3-5-7-22)23-10-16-42-17-11-23;1-19-29(40(2)18-39-19)21-16-25-27(38-17-21)22-5-6-24(41-12-9-32(35,36)10-13-41)26(34)31(22)42(25)30(20-7-14-43-15-8-20)28-23(33)4-3-11-37-28/h3-9,18-20,23,31H,10-17H2,1-2H3;3-6,11,16-18,20,30H,7-10,12-15H2,1-2H3/t31-;/m1./s1.

What are the key properties of 7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethylimidazol-4-yl)-6-fluoro-5-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole;7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethylimidazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole?

7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethylimidazol-4-yl)-6-fluoro-5-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole;7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethylimidazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole has a molecular weight of 1166.30 g/mol, XLogP of 14.11, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethylimidazol-4-yl)-6-fluoro-5-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole;7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethylimidazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole is sourced from PubChem (CID 158580326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).