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

C27H37F3N4O2 — CID 159889327

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

1-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(3-fluoro-1-methylpyrazol-4-yl)propan-2-one (PubChem CID 159889327) has the molecular formula C27H37F3N4O2 and a molecular weight of 506.61 g/mol. Its IUPAC name is 1-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(3-fluoro-1-methylpyrazol-4-yl)propan-2-one.

Molecular Properties

• Compound Name: 1-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(3-fluoro-1-methylpyrazol-4-yl)propan-2-one
• PubChem CID: 159889327
• Molecular Formula: C27H37F3N4O2
• Molecular Weight: 506.61 g/mol
• Exact Mass: 506.29
• IUPAC Name: 1-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(3-fluoro-1-methylpyrazol-4-yl)propan-2-one
• SMILES: Cn1cc(CC(=O)CC2CCC(CCN3CCc4ccc(OCC(C)(F)F)nc4CC3)CC2)c(F)n1
• InChI: InChI=1S/C27H37F3N4O2/c1-27(29,30)18-36-25-8-7-21-10-13-34(14-11-24(21)31-25)12-9-19-3-5-20(6-4-19)15-23(35)16-22-17-33(2)32-26(22)28/h7-8,17,19-20H,3-6,9-16,18H2,1-2H3
• InChIKey: NUNSHOQMWBQTAE-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 60.25 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.61
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(3-fluoro-1-methylpyrazol-4-yl)propan-2-one (CID 159889327) is 1-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(3-fluoro-1-methylpyrazol-4-yl)propan-2-one.

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

The canonical SMILES for 1-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(3-fluoro-1-methylpyrazol-4-yl)propan-2-one is Cn1cc(CC(=O)CC2CCC(CCN3CCc4ccc(OCC(C)(F)F)nc4CC3)CC2)c(F)n1.

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

The InChIKey is NUNSHOQMWBQTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37F3N4O2/c1-27(29,30)18-36-25-8-7-21-10-13-34(14-11-24(21)31-25)12-9-19-3-5-20(6-4-19)15-23(35)16-22-17-33(2)32-26(22)28/h7-8,17,19-20H,3-6,9-16,18H2,1-2H3.

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

1-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(3-fluoro-1-methylpyrazol-4-yl)propan-2-one has a molecular weight of 506.61 g/mol, XLogP of 4.79, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(3-fluoro-1-methylpyrazol-4-yl)propan-2-one is sourced from PubChem (CID 159889327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).