2-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-(2-methylimidazo[1,2-a]pyridin-5-yl)ethanone

C29H34F4N4O2 — CID 159537803

About 2-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-(2-methylimidazo[1,2-a]pyridin-5-yl)ethanone

2-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-(2-methylimidazo[1,2-a]pyridin-5-yl)ethanone (PubChem CID 159537803) has the molecular formula C29H34F4N4O2 and a molecular weight of 546.61 g/mol. Its IUPAC name is 2-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-(2-methylimidazo[1,2-a]pyridin-5-yl)ethanone.

Molecular Properties

• Compound Name: 2-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-(2-methylimidazo[1,2-a]pyridin-5-yl)ethanone
• PubChem CID: 159537803
• Molecular Formula: C29H34F4N4O2
• Molecular Weight: 546.61 g/mol
• Exact Mass: 546.26
• IUPAC Name: 2-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-(2-methylimidazo[1,2-a]pyridin-5-yl)ethanone
• SMILES: Cc1cn2c(C(=O)CC3CCC(F)(CCN4CCc5ccc(OCC(F)(F)F)nc5CC4)CC3)cccc2n1
• InChI: InChI=1S/C29H34F4N4O2/c1-20-18-37-24(3-2-4-26(37)34-20)25(38)17-21-7-11-28(30,12-8-21)13-16-36-14-9-22-5-6-27(35-23(22)10-15-36)39-19-29(31,32)33/h2-6,18,21H,7-17,19H2,1H3
• InChIKey: MDUWNQAOOQQVFL-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 59.73 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.61
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-(2-methylimidazo[1,2-a]pyridin-5-yl)ethanone?

The IUPAC name of 2-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-(2-methylimidazo[1,2-a]pyridin-5-yl)ethanone (CID 159537803) is 2-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-(2-methylimidazo[1,2-a]pyridin-5-yl)ethanone.

What is the SMILES notation for 2-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-(2-methylimidazo[1,2-a]pyridin-5-yl)ethanone?

The canonical SMILES for 2-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-(2-methylimidazo[1,2-a]pyridin-5-yl)ethanone is Cc1cn2c(C(=O)CC3CCC(F)(CCN4CCc5ccc(OCC(F)(F)F)nc5CC4)CC3)cccc2n1.

What is the InChIKey of 2-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-(2-methylimidazo[1,2-a]pyridin-5-yl)ethanone?

The InChIKey is MDUWNQAOOQQVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F4N4O2/c1-20-18-37-24(3-2-4-26(37)34-20)25(38)17-21-7-11-28(30,12-8-21)13-16-36-14-9-22-5-6-27(35-23(22)10-15-36)39-19-29(31,32)33/h2-6,18,21H,7-17,19H2,1H3.

What are the key properties of 2-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-(2-methylimidazo[1,2-a]pyridin-5-yl)ethanone?

2-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-(2-methylimidazo[1,2-a]pyridin-5-yl)ethanone has a molecular weight of 546.61 g/mol, XLogP of 5.94, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-(2-methylimidazo[1,2-a]pyridin-5-yl)ethanone is sourced from PubChem (CID 159537803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).