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

C29H35F2N3O6S — CID 167563460

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

2-cyclopropyl-1-[2-(difluoromethoxy)-6-methoxy-4-[7-[3-(4-methylsulfonylpiperidin-1-yl)propoxy]imidazo[1,2-a]pyridin-3-yl]phenyl]ethanone (PubChem CID 167563460) has the molecular formula C29H35F2N3O6S and a molecular weight of 591.68 g/mol. Its IUPAC name is 2-cyclopropyl-1-[2-(difluoromethoxy)-6-methoxy-4-[7-[3-(4-methylsulfonylpiperidin-1-yl)propoxy]imidazo[1,2-a]pyridin-3-yl]phenyl]ethanone.

Molecular Properties

• Compound Name: 2-cyclopropyl-1-[2-(difluoromethoxy)-6-methoxy-4-[7-[3-(4-methylsulfonylpiperidin-1-yl)propoxy]imidazo[1,2-a]pyridin-3-yl]phenyl]ethanone
• PubChem CID: 167563460
• Molecular Formula: C29H35F2N3O6S
• Molecular Weight: 591.68 g/mol
• Exact Mass: 591.22
• IUPAC Name: 2-cyclopropyl-1-[2-(difluoromethoxy)-6-methoxy-4-[7-[3-(4-methylsulfonylpiperidin-1-yl)propoxy]imidazo[1,2-a]pyridin-3-yl]phenyl]ethanone
• SMILES: COc1cc(-c2cnc3cc(OCCCN4CCC(S(C)(=O)=O)CC4)ccn23)cc(OC(F)F)c1C(=O)CC1CC1
• InChI: InChI=1S/C29H35F2N3O6S/c1-38-25-15-20(16-26(40-29(30)31)28(25)24(35)14-19-4-5-19)23-18-32-27-17-21(6-12-34(23)27)39-13-3-9-33-10-7-22(8-11-33)41(2,36)37/h6,12,15-19,22,29H,3-5,7-11,13-14H2,1-2H3
• InChIKey: DYVFLANYSIRFHF-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 99.44 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.68
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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)-6-methoxy-4-[7-[3-(4-methylsulfonylpiperidin-1-yl)propoxy]imidazo[1,2-a]pyridin-3-yl]phenyl]ethanone?

The IUPAC name of 2-cyclopropyl-1-[2-(difluoromethoxy)-6-methoxy-4-[7-[3-(4-methylsulfonylpiperidin-1-yl)propoxy]imidazo[1,2-a]pyridin-3-yl]phenyl]ethanone (CID 167563460) is 2-cyclopropyl-1-[2-(difluoromethoxy)-6-methoxy-4-[7-[3-(4-methylsulfonylpiperidin-1-yl)propoxy]imidazo[1,2-a]pyridin-3-yl]phenyl]ethanone.

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

The canonical SMILES for 2-cyclopropyl-1-[2-(difluoromethoxy)-6-methoxy-4-[7-[3-(4-methylsulfonylpiperidin-1-yl)propoxy]imidazo[1,2-a]pyridin-3-yl]phenyl]ethanone is COc1cc(-c2cnc3cc(OCCCN4CCC(S(C)(=O)=O)CC4)ccn23)cc(OC(F)F)c1C(=O)CC1CC1.

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

The InChIKey is DYVFLANYSIRFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F2N3O6S/c1-38-25-15-20(16-26(40-29(30)31)28(25)24(35)14-19-4-5-19)23-18-32-27-17-21(6-12-34(23)27)39-13-3-9-33-10-7-22(8-11-33)41(2,36)37/h6,12,15-19,22,29H,3-5,7-11,13-14H2,1-2H3.

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

2-cyclopropyl-1-[2-(difluoromethoxy)-6-methoxy-4-[7-[3-(4-methylsulfonylpiperidin-1-yl)propoxy]imidazo[1,2-a]pyridin-3-yl]phenyl]ethanone has a molecular weight of 591.68 g/mol, XLogP of 4.87, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-1-[2-(difluoromethoxy)-6-methoxy-4-[7-[3-(4-methylsulfonylpiperidin-1-yl)propoxy]imidazo[1,2-a]pyridin-3-yl]phenyl]ethanone is sourced from PubChem (CID 167563460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).