2-cyclopropyl-1-[4-[7-[(1S)-1-cyclopropyl-1-hydroxyethyl]imidazo[1,2-a]pyridin-3-yl]-2-(difluoromethoxy)-6-methoxyphenyl]ethanone

C25H26F2N2O4 — CID 167621196

About 2-cyclopropyl-1-[4-[7-[(1S)-1-cyclopropyl-1-hydroxyethyl]imidazo[1,2-a]pyridin-3-yl]-2-(difluoromethoxy)-6-methoxyphenyl]ethanone

2-cyclopropyl-1-[4-[7-[(1S)-1-cyclopropyl-1-hydroxyethyl]imidazo[1,2-a]pyridin-3-yl]-2-(difluoromethoxy)-6-methoxyphenyl]ethanone (PubChem CID 167621196) has the molecular formula C25H26F2N2O4 and a molecular weight of 456.49 g/mol. Its IUPAC name is 2-cyclopropyl-1-[4-[7-[(1S)-1-cyclopropyl-1-hydroxyethyl]imidazo[1,2-a]pyridin-3-yl]-2-(difluoromethoxy)-6-methoxyphenyl]ethanone.

Molecular Properties

• Compound Name: 2-cyclopropyl-1-[4-[7-[(1S)-1-cyclopropyl-1-hydroxyethyl]imidazo[1,2-a]pyridin-3-yl]-2-(difluoromethoxy)-6-methoxyphenyl]ethanone
• PubChem CID: 167621196
• Molecular Formula: C25H26F2N2O4
• Molecular Weight: 456.49 g/mol
• Exact Mass: 456.19
• IUPAC Name: 2-cyclopropyl-1-[4-[7-[(1S)-1-cyclopropyl-1-hydroxyethyl]imidazo[1,2-a]pyridin-3-yl]-2-(difluoromethoxy)-6-methoxyphenyl]ethanone
• SMILES: COc1cc(-c2cnc3cc([C@@](C)(O)C4CC4)ccn23)cc(OC(F)F)c1C(=O)CC1CC1
• InChI: InChI=1S/C25H26F2N2O4/c1-25(31,16-5-6-16)17-7-8-29-18(13-28-22(29)12-17)15-10-20(32-2)23(19(30)9-14-3-4-14)21(11-15)33-24(26)27/h7-8,10-14,16,24,31H,3-6,9H2,1-2H3/t25-/m0/s1
• InChIKey: MLPWMQRLFFWWBQ-VWLOTQADSA-N
• XLogP: 5.21
• TPSA: 73.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.49
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1-[4-[7-[(1S)-1-cyclopropyl-1-hydroxyethyl]imidazo[1,2-a]pyridin-3-yl]-2-(difluoromethoxy)-6-methoxyphenyl]ethanone?

The IUPAC name of 2-cyclopropyl-1-[4-[7-[(1S)-1-cyclopropyl-1-hydroxyethyl]imidazo[1,2-a]pyridin-3-yl]-2-(difluoromethoxy)-6-methoxyphenyl]ethanone (CID 167621196) is 2-cyclopropyl-1-[4-[7-[(1S)-1-cyclopropyl-1-hydroxyethyl]imidazo[1,2-a]pyridin-3-yl]-2-(difluoromethoxy)-6-methoxyphenyl]ethanone.

What is the SMILES notation for 2-cyclopropyl-1-[4-[7-[(1S)-1-cyclopropyl-1-hydroxyethyl]imidazo[1,2-a]pyridin-3-yl]-2-(difluoromethoxy)-6-methoxyphenyl]ethanone?

The canonical SMILES for 2-cyclopropyl-1-[4-[7-[(1S)-1-cyclopropyl-1-hydroxyethyl]imidazo[1,2-a]pyridin-3-yl]-2-(difluoromethoxy)-6-methoxyphenyl]ethanone is COc1cc(-c2cnc3cc([C@@](C)(O)C4CC4)ccn23)cc(OC(F)F)c1C(=O)CC1CC1.

What is the InChIKey of 2-cyclopropyl-1-[4-[7-[(1S)-1-cyclopropyl-1-hydroxyethyl]imidazo[1,2-a]pyridin-3-yl]-2-(difluoromethoxy)-6-methoxyphenyl]ethanone?

The InChIKey is MLPWMQRLFFWWBQ-VWLOTQADSA-N. The full InChI is InChI=1S/C25H26F2N2O4/c1-25(31,16-5-6-16)17-7-8-29-18(13-28-22(29)12-17)15-10-20(32-2)23(19(30)9-14-3-4-14)21(11-15)33-24(26)27/h7-8,10-14,16,24,31H,3-6,9H2,1-2H3/t25-/m0/s1.

What are the key properties of 2-cyclopropyl-1-[4-[7-[(1S)-1-cyclopropyl-1-hydroxyethyl]imidazo[1,2-a]pyridin-3-yl]-2-(difluoromethoxy)-6-methoxyphenyl]ethanone?

2-cyclopropyl-1-[4-[7-[(1S)-1-cyclopropyl-1-hydroxyethyl]imidazo[1,2-a]pyridin-3-yl]-2-(difluoromethoxy)-6-methoxyphenyl]ethanone has a molecular weight of 456.49 g/mol, XLogP of 5.21, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-1-[4-[7-[(1S)-1-cyclopropyl-1-hydroxyethyl]imidazo[1,2-a]pyridin-3-yl]-2-(difluoromethoxy)-6-methoxyphenyl]ethanone is sourced from PubChem (CID 167621196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).