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

C₆₄H₆₆F₆N₁₂O₂ — CID 157070982

About 7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethylimidazol-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-dimethylimidazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole (PubChem CID 157070982) has the molecular formula C₆₄H₆₆F₆N₁₂O₂ and a molecular weight of 1149.30 g/mol. Its IUPAC name is 7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethylimidazol-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-dimethylimidazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole
• PubChem CID: 157070982
• Molecular Formula: C₆₄H₆₆F₆N₁₂O₂
• Molecular Weight: 1149.30 g/mol
• Exact Mass: 1148.53
• IUPAC Name: 7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethylimidazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole
• SMILES: Cc1ncn(C)c1-c1cnc2c3ccc(N4CCC(F)(F)CC4)cc3n(C(c3ncccc3F)C3CCOCC3)c2c1.Cc1ncn(C)c1-c1cnc2c3ccc(N4CCC(F)(F)CC4)cc3n(C(c3ncccc3F)C3CCOCC3)c2c1
• InChI: InChI=1S/2C32H33F3N6O/c2*1-20-30(39(2)19-38-20)22-16-27-28(37-18-22)24-6-5-23(40-12-9-32(34,35)10-13-40)17-26(24)41(27)31(21-7-14-42-15-8-21)29-25(33)4-3-11-36-29/h2*3-6,11,16-19,21,31H,7-10,12-15H2,1-2H3
• InChIKey: ACKSJSXKECJBDE-UHFFFAOYSA-N
• XLogP: 13.37
• TPSA: 122.00 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1149.30
LogP ≤ 5	13.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethylimidazol-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-dimethylimidazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole (CID 157070982) is 7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethylimidazol-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-dimethylimidazol-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-dimethylimidazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole is Cc1ncn(C)c1-c1cnc2c3ccc(N4CCC(F)(F)CC4)cc3n(C(c3ncccc3F)C3CCOCC3)c2c1.Cc1ncn(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-dimethylimidazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole?

The InChIKey is ACKSJSXKECJBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C32H33F3N6O/c2*1-20-30(39(2)19-38-20)22-16-27-28(37-18-22)24-6-5-23(40-12-9-32(34,35)10-13-40)17-26(24)41(27)31(21-7-14-42-15-8-21)29-25(33)4-3-11-36-29/h2*3-6,11,16-19,21,31H,7-10,12-15H2,1-2H3.

What are the key properties of 7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethylimidazol-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-dimethylimidazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole has a molecular weight of 1149.30 g/mol, XLogP of 13.37, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethylimidazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole is sourced from PubChem (CID 157070982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157070982 — identifiers, structure, computed properties (public domain)

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