1-[3-[7-[3-(4-but-3-ynylpiperazin-1-yl)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5-difluorohexan-2-one

C31H37F2N5O2 — CID 162157686

About 1-[3-[7-[3-(4-but-3-ynylpiperazin-1-yl)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5-difluorohexan-2-one

1-[3-[7-[3-(4-but-3-ynylpiperazin-1-yl)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5-difluorohexan-2-one (PubChem CID 162157686) has the molecular formula C31H37F2N5O2 and a molecular weight of 549.67 g/mol. Its IUPAC name is 1-[3-[7-[3-(4-but-3-ynylpiperazin-1-yl)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5-difluorohexan-2-one.

Molecular Properties

• Compound Name: 1-[3-[7-[3-(4-but-3-ynylpiperazin-1-yl)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5-difluorohexan-2-one
• PubChem CID: 162157686
• Molecular Formula: C31H37F2N5O2
• Molecular Weight: 549.67 g/mol
• Exact Mass: 549.29
• IUPAC Name: 1-[3-[7-[3-(4-but-3-ynylpiperazin-1-yl)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5-difluorohexan-2-one
• SMILES: C#CCCN1CCN(CCCON=Cc2ccn3c(-c4cccc(CC(=O)CCC(C)(F)F)c4)cnc3c2)CC1
• InChI: InChI=1S/C31H37F2N5O2/c1-3-4-12-36-15-17-37(18-16-36)13-6-19-40-35-23-26-10-14-38-29(24-34-30(38)22-26)27-8-5-7-25(20-27)21-28(39)9-11-31(2,32)33/h1,5,7-8,10,14,20,22-24H,4,6,9,11-13,15-19,21H2,2H3
• InChIKey: DMRISQKCSCLCHX-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 62.44 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.67
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-[3-(4-but-3-ynylpiperazin-1-yl)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5-difluorohexan-2-one?

The IUPAC name of 1-[3-[7-[3-(4-but-3-ynylpiperazin-1-yl)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5-difluorohexan-2-one (CID 162157686) is 1-[3-[7-[3-(4-but-3-ynylpiperazin-1-yl)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5-difluorohexan-2-one.

What is the SMILES notation for 1-[3-[7-[3-(4-but-3-ynylpiperazin-1-yl)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5-difluorohexan-2-one?

The canonical SMILES for 1-[3-[7-[3-(4-but-3-ynylpiperazin-1-yl)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5-difluorohexan-2-one is C#CCCN1CCN(CCCON=Cc2ccn3c(-c4cccc(CC(=O)CCC(C)(F)F)c4)cnc3c2)CC1.

What is the InChIKey of 1-[3-[7-[3-(4-but-3-ynylpiperazin-1-yl)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5-difluorohexan-2-one?

The InChIKey is DMRISQKCSCLCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F2N5O2/c1-3-4-12-36-15-17-37(18-16-36)13-6-19-40-35-23-26-10-14-38-29(24-34-30(38)22-26)27-8-5-7-25(20-27)21-28(39)9-11-31(2,32)33/h1,5,7-8,10,14,20,22-24H,4,6,9,11-13,15-19,21H2,2H3.

What are the key properties of 1-[3-[7-[3-(4-but-3-ynylpiperazin-1-yl)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5-difluorohexan-2-one?

1-[3-[7-[3-(4-but-3-ynylpiperazin-1-yl)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5-difluorohexan-2-one has a molecular weight of 549.67 g/mol, XLogP of 4.93, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[7-[3-(4-but-3-ynylpiperazin-1-yl)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5-difluorohexan-2-one is sourced from PubChem (CID 162157686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).