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

C27H31F2N3O5 — CID 167691597

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

2-cyclopropyl-1-[2-(difluoromethoxy)-4-[7-[3-(3-hydroxypyrrolidin-1-yl)propoxy]imidazo[1,2-a]pyridin-3-yl]-6-methoxyphenyl]ethanone (PubChem CID 167691597) has the molecular formula C27H31F2N3O5 and a molecular weight of 515.56 g/mol. Its IUPAC name is 2-cyclopropyl-1-[2-(difluoromethoxy)-4-[7-[3-(3-hydroxypyrrolidin-1-yl)propoxy]imidazo[1,2-a]pyridin-3-yl]-6-methoxyphenyl]ethanone.

Molecular Properties

• Compound Name: 2-cyclopropyl-1-[2-(difluoromethoxy)-4-[7-[3-(3-hydroxypyrrolidin-1-yl)propoxy]imidazo[1,2-a]pyridin-3-yl]-6-methoxyphenyl]ethanone
• PubChem CID: 167691597
• Molecular Formula: C27H31F2N3O5
• Molecular Weight: 515.56 g/mol
• Exact Mass: 515.22
• IUPAC Name: 2-cyclopropyl-1-[2-(difluoromethoxy)-4-[7-[3-(3-hydroxypyrrolidin-1-yl)propoxy]imidazo[1,2-a]pyridin-3-yl]-6-methoxyphenyl]ethanone
• SMILES: COc1cc(-c2cnc3cc(OCCCN4CCC(O)C4)ccn23)cc(OC(F)F)c1C(=O)CC1CC1
• InChI: InChI=1S/C27H31F2N3O5/c1-35-23-12-18(13-24(37-27(28)29)26(23)22(34)11-17-3-4-17)21-15-30-25-14-20(6-9-32(21)25)36-10-2-7-31-8-5-19(33)16-31/h6,9,12-15,17,19,27,33H,2-5,7-8,10-11,16H2,1H3
• InChIKey: XAJMJAFNMYLWDP-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 85.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.56
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-cyclopropyl-1-[2-(difluoromethoxy)-4-[7-[3-(3-hydroxypyrrolidin-1-yl)propoxy]imidazo[1,2-a]pyridin-3-yl]-6-methoxyphenyl]ethanone (CID 167691597) is 2-cyclopropyl-1-[2-(difluoromethoxy)-4-[7-[3-(3-hydroxypyrrolidin-1-yl)propoxy]imidazo[1,2-a]pyridin-3-yl]-6-methoxyphenyl]ethanone.

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

The canonical SMILES for 2-cyclopropyl-1-[2-(difluoromethoxy)-4-[7-[3-(3-hydroxypyrrolidin-1-yl)propoxy]imidazo[1,2-a]pyridin-3-yl]-6-methoxyphenyl]ethanone is COc1cc(-c2cnc3cc(OCCCN4CCC(O)C4)ccn23)cc(OC(F)F)c1C(=O)CC1CC1.

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

The InChIKey is XAJMJAFNMYLWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N3O5/c1-35-23-12-18(13-24(37-27(28)29)26(23)22(34)11-17-3-4-17)21-15-30-25-14-20(6-9-32(21)25)36-10-2-7-31-8-5-19(33)16-31/h6,9,12-15,17,19,27,33H,2-5,7-8,10-11,16H2,1H3.

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

2-cyclopropyl-1-[2-(difluoromethoxy)-4-[7-[3-(3-hydroxypyrrolidin-1-yl)propoxy]imidazo[1,2-a]pyridin-3-yl]-6-methoxyphenyl]ethanone has a molecular weight of 515.56 g/mol, XLogP of 4.43, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-1-[2-(difluoromethoxy)-4-[7-[3-(3-hydroxypyrrolidin-1-yl)propoxy]imidazo[1,2-a]pyridin-3-yl]-6-methoxyphenyl]ethanone is sourced from PubChem (CID 167691597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).