N-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(3-fluoro-1-methylpyrazol-4-yl)acetamide

C26H36F3N5O2 — CID 155347565

About N-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(3-fluoro-1-methylpyrazol-4-yl)acetamide

N-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(3-fluoro-1-methylpyrazol-4-yl)acetamide (PubChem CID 155347565) has the molecular formula C26H36F3N5O2 and a molecular weight of 507.60 g/mol. Its IUPAC name is N-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(3-fluoro-1-methylpyrazol-4-yl)acetamide.

Molecular Properties

• Compound Name: N-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(3-fluoro-1-methylpyrazol-4-yl)acetamide
• PubChem CID: 155347565
• Molecular Formula: C26H36F3N5O2
• Molecular Weight: 507.60 g/mol
• Exact Mass: 507.28
• IUPAC Name: N-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(3-fluoro-1-methylpyrazol-4-yl)acetamide
• SMILES: Cn1cc(CC(=O)NC2CCC(CCN3CCc4ccc(OCC(C)(F)F)nc4CC3)CC2)c(F)n1
• InChI: InChI=1S/C26H36F3N5O2/c1-26(28,29)17-36-24-8-5-19-10-13-34(14-11-22(19)31-24)12-9-18-3-6-21(7-4-18)30-23(35)15-20-16-33(2)32-25(20)27/h5,8,16,18,21H,3-4,6-7,9-15,17H2,1-2H3,(H,30,35)
• InChIKey: HXNHAXALZSRROC-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.60
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(3-fluoro-1-methylpyrazol-4-yl)acetamide (CID 155347565) is N-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(3-fluoro-1-methylpyrazol-4-yl)acetamide.

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

The canonical SMILES for N-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(3-fluoro-1-methylpyrazol-4-yl)acetamide is Cn1cc(CC(=O)NC2CCC(CCN3CCc4ccc(OCC(C)(F)F)nc4CC3)CC2)c(F)n1.

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

The InChIKey is HXNHAXALZSRROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F3N5O2/c1-26(28,29)17-36-24-8-5-19-10-13-34(14-11-22(19)31-24)12-9-18-3-6-21(7-4-18)30-23(35)15-20-16-33(2)32-25(20)27/h5,8,16,18,21H,3-4,6-7,9-15,17H2,1-2H3,(H,30,35).

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

N-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(3-fluoro-1-methylpyrazol-4-yl)acetamide has a molecular weight of 507.60 g/mol, XLogP of 3.70, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(3-fluoro-1-methylpyrazol-4-yl)acetamide is sourced from PubChem (CID 155347565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).