N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-methyl-6-oxopyridine-2-carboxamide

C26H32F4N4O3 — CID 138671522

About N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-methyl-6-oxopyridine-2-carboxamide

N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-methyl-6-oxopyridine-2-carboxamide (PubChem CID 138671522) has the molecular formula C26H32F4N4O3 and a molecular weight of 524.56 g/mol. Its IUPAC name is N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-methyl-6-oxopyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-methyl-6-oxopyridine-2-carboxamide
• PubChem CID: 138671522
• Molecular Formula: C26H32F4N4O3
• Molecular Weight: 524.56 g/mol
• Exact Mass: 524.24
• IUPAC Name: N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-methyl-6-oxopyridine-2-carboxamide
• SMILES: Cn1c(C(=O)NC2CCC(F)(CCN3CCc4ccc(OCC(F)(F)F)nc4CC3)CC2)cccc1=O
• InChI: InChI=1S/C26H32F4N4O3/c1-33-21(3-2-4-23(33)35)24(36)31-19-7-11-25(27,12-8-19)13-16-34-14-9-18-5-6-22(32-20(18)10-15-34)37-17-26(28,29)30/h2-6,19H,7-17H2,1H3,(H,31,36)
• InChIKey: SMKBJUWMOGGJNZ-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.56
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-methyl-6-oxopyridine-2-carboxamide?

The IUPAC name of N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-methyl-6-oxopyridine-2-carboxamide (CID 138671522) is N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-methyl-6-oxopyridine-2-carboxamide.

What is the SMILES notation for N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-methyl-6-oxopyridine-2-carboxamide?

The canonical SMILES for N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-methyl-6-oxopyridine-2-carboxamide is Cn1c(C(=O)NC2CCC(F)(CCN3CCc4ccc(OCC(F)(F)F)nc4CC3)CC2)cccc1=O.

What is the InChIKey of N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-methyl-6-oxopyridine-2-carboxamide?

The InChIKey is SMKBJUWMOGGJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F4N4O3/c1-33-21(3-2-4-23(33)35)24(36)31-19-7-11-25(27,12-8-19)13-16-34-14-9-18-5-6-22(32-20(18)10-15-34)37-17-26(28,29)30/h2-6,19H,7-17H2,1H3,(H,31,36).

What are the key properties of N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-methyl-6-oxopyridine-2-carboxamide?

N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-methyl-6-oxopyridine-2-carboxamide has a molecular weight of 524.56 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-methyl-6-oxopyridine-2-carboxamide is sourced from PubChem (CID 138671522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).