1-[3-[7-[(Z)-C-cyclobutyl-N-methoxycarbonimidoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5-difluorohexan-2-one

C25H27F2N3O2 — CID 58081496

About 1-[3-[7-[(Z)-C-cyclobutyl-N-methoxycarbonimidoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5-difluorohexan-2-one

1-[3-[7-[(Z)-C-cyclobutyl-N-methoxycarbonimidoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5-difluorohexan-2-one (PubChem CID 58081496) has the molecular formula C25H27F2N3O2 and a molecular weight of 439.51 g/mol. Its IUPAC name is 1-[3-[7-[(Z)-C-cyclobutyl-N-methoxycarbonimidoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5-difluorohexan-2-one.

Molecular Properties

• Compound Name: 1-[3-[7-[(Z)-C-cyclobutyl-N-methoxycarbonimidoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5-difluorohexan-2-one
• PubChem CID: 58081496
• Molecular Formula: C25H27F2N3O2
• Molecular Weight: 439.51 g/mol
• Exact Mass: 439.21
• IUPAC Name: 1-[3-[7-[(Z)-C-cyclobutyl-N-methoxycarbonimidoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5-difluorohexan-2-one
• SMILES: CO/N=C(\c1ccn2c(-c3cccc(CC(=O)CCC(C)(F)F)c3)cnc2c1)C1CCC1
• InChI: InChI=1S/C25H27F2N3O2/c1-25(26,27)11-9-21(31)14-17-5-3-8-19(13-17)22-16-28-23-15-20(10-12-30(22)23)24(29-32-2)18-6-4-7-18/h3,5,8,10,12-13,15-16,18H,4,6-7,9,11,14H2,1-2H3/b29-24-
• InChIKey: NXLBSMLPVHSMCD-OLFWJLLRSA-N
• XLogP: 5.70
• TPSA: 55.96 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.51
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-[(Z)-C-cyclobutyl-N-methoxycarbonimidoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5-difluorohexan-2-one?

The IUPAC name of 1-[3-[7-[(Z)-C-cyclobutyl-N-methoxycarbonimidoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5-difluorohexan-2-one (CID 58081496) is 1-[3-[7-[(Z)-C-cyclobutyl-N-methoxycarbonimidoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5-difluorohexan-2-one.

What is the SMILES notation for 1-[3-[7-[(Z)-C-cyclobutyl-N-methoxycarbonimidoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5-difluorohexan-2-one?

The canonical SMILES for 1-[3-[7-[(Z)-C-cyclobutyl-N-methoxycarbonimidoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5-difluorohexan-2-one is CO/N=C(\c1ccn2c(-c3cccc(CC(=O)CCC(C)(F)F)c3)cnc2c1)C1CCC1.

What is the InChIKey of 1-[3-[7-[(Z)-C-cyclobutyl-N-methoxycarbonimidoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5-difluorohexan-2-one?

The InChIKey is NXLBSMLPVHSMCD-OLFWJLLRSA-N. The full InChI is InChI=1S/C25H27F2N3O2/c1-25(26,27)11-9-21(31)14-17-5-3-8-19(13-17)22-16-28-23-15-20(10-12-30(22)23)24(29-32-2)18-6-4-7-18/h3,5,8,10,12-13,15-16,18H,4,6-7,9,11,14H2,1-2H3/b29-24-.

What are the key properties of 1-[3-[7-[(Z)-C-cyclobutyl-N-methoxycarbonimidoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5-difluorohexan-2-one?

1-[3-[7-[(Z)-C-cyclobutyl-N-methoxycarbonimidoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5-difluorohexan-2-one has a molecular weight of 439.51 g/mol, XLogP of 5.70, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[7-[(Z)-C-cyclobutyl-N-methoxycarbonimidoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5-difluorohexan-2-one is sourced from PubChem (CID 58081496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).