2-cyclopropyl-1-[2-(difluoromethoxy)-6-methoxy-4-[7-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methoxy]imidazo[1,2-a]pyridin-3-yl]phenyl]ethanone

C28H33F2N3O4 — CID 167640092

About 2-cyclopropyl-1-[2-(difluoromethoxy)-6-methoxy-4-[7-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methoxy]imidazo[1,2-a]pyridin-3-yl]phenyl]ethanone

2-cyclopropyl-1-[2-(difluoromethoxy)-6-methoxy-4-[7-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methoxy]imidazo[1,2-a]pyridin-3-yl]phenyl]ethanone (PubChem CID 167640092) has the molecular formula C28H33F2N3O4 and a molecular weight of 513.59 g/mol. Its IUPAC name is 2-cyclopropyl-1-[2-(difluoromethoxy)-6-methoxy-4-[7-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methoxy]imidazo[1,2-a]pyridin-3-yl]phenyl]ethanone.

Molecular Properties

• Compound Name: 2-cyclopropyl-1-[2-(difluoromethoxy)-6-methoxy-4-[7-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methoxy]imidazo[1,2-a]pyridin-3-yl]phenyl]ethanone
• PubChem CID: 167640092
• Molecular Formula: C28H33F2N3O4
• Molecular Weight: 513.59 g/mol
• Exact Mass: 513.24
• IUPAC Name: 2-cyclopropyl-1-[2-(difluoromethoxy)-6-methoxy-4-[7-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methoxy]imidazo[1,2-a]pyridin-3-yl]phenyl]ethanone
• SMILES: COc1cc(-c2cnc3cc(OC[C@H]4CCN(C(C)C)C4)ccn23)cc(OC(F)F)c1C(=O)CC1CC1
• InChI: InChI=1S/C28H33F2N3O4/c1-17(2)32-8-6-19(15-32)16-36-21-7-9-33-22(14-31-26(33)13-21)20-11-24(35-3)27(23(34)10-18-4-5-18)25(12-20)37-28(29)30/h7,9,11-14,17-19,28H,4-6,8,10,15-16H2,1-3H3/t19-/m0/s1
• InChIKey: PAYLKCHXFGBFAP-IBGZPJMESA-N
• XLogP: 5.70
• TPSA: 65.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.59
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-cyclopropyl-1-[2-(difluoromethoxy)-6-methoxy-4-[7-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methoxy]imidazo[1,2-a]pyridin-3-yl]phenyl]ethanone (CID 167640092) is 2-cyclopropyl-1-[2-(difluoromethoxy)-6-methoxy-4-[7-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methoxy]imidazo[1,2-a]pyridin-3-yl]phenyl]ethanone.

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

The canonical SMILES for 2-cyclopropyl-1-[2-(difluoromethoxy)-6-methoxy-4-[7-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methoxy]imidazo[1,2-a]pyridin-3-yl]phenyl]ethanone is COc1cc(-c2cnc3cc(OC[C@H]4CCN(C(C)C)C4)ccn23)cc(OC(F)F)c1C(=O)CC1CC1.

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

The InChIKey is PAYLKCHXFGBFAP-IBGZPJMESA-N. The full InChI is InChI=1S/C28H33F2N3O4/c1-17(2)32-8-6-19(15-32)16-36-21-7-9-33-22(14-31-26(33)13-21)20-11-24(35-3)27(23(34)10-18-4-5-18)25(12-20)37-28(29)30/h7,9,11-14,17-19,28H,4-6,8,10,15-16H2,1-3H3/t19-/m0/s1.

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

2-cyclopropyl-1-[2-(difluoromethoxy)-6-methoxy-4-[7-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methoxy]imidazo[1,2-a]pyridin-3-yl]phenyl]ethanone has a molecular weight of 513.59 g/mol, XLogP of 5.70, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-1-[2-(difluoromethoxy)-6-methoxy-4-[7-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methoxy]imidazo[1,2-a]pyridin-3-yl]phenyl]ethanone is sourced from PubChem (CID 167640092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).