2-[4-[(1-but-2-ynylimidazol-2-yl)methyl]cyclohexen-1-yl]-6-[(4-chloro-2-fluorophenyl)methoxy]pyridine

C26H25ClFN3O — CID 175490840

About 2-[4-[(1-but-2-ynylimidazol-2-yl)methyl]cyclohexen-1-yl]-6-[(4-chloro-2-fluorophenyl)methoxy]pyridine

2-[4-[(1-but-2-ynylimidazol-2-yl)methyl]cyclohexen-1-yl]-6-[(4-chloro-2-fluorophenyl)methoxy]pyridine (PubChem CID 175490840) has the molecular formula C26H25ClFN3O and a molecular weight of 449.96 g/mol. Its IUPAC name is 2-[4-[(1-but-2-ynylimidazol-2-yl)methyl]cyclohexen-1-yl]-6-[(4-chloro-2-fluorophenyl)methoxy]pyridine.

Molecular Properties

• Compound Name: 2-[4-[(1-but-2-ynylimidazol-2-yl)methyl]cyclohexen-1-yl]-6-[(4-chloro-2-fluorophenyl)methoxy]pyridine
• PubChem CID: 175490840
• Molecular Formula: C26H25ClFN3O
• Molecular Weight: 449.96 g/mol
• Exact Mass: 449.17
• IUPAC Name: 2-[4-[(1-but-2-ynylimidazol-2-yl)methyl]cyclohexen-1-yl]-6-[(4-chloro-2-fluorophenyl)methoxy]pyridine
• SMILES: CC#CCn1ccnc1CC1CC=C(c2cccc(OCc3ccc(Cl)cc3F)n2)CC1
• InChI: InChI=1S/C26H25ClFN3O/c1-2-3-14-31-15-13-29-25(31)16-19-7-9-20(10-8-19)24-5-4-6-26(30-24)32-18-21-11-12-22(27)17-23(21)28/h4-6,9,11-13,15,17,19H,7-8,10,14,16,18H2,1H3
• InChIKey: IKPAEJYASGDUGZ-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 39.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.96
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-but-2-ynylimidazol-2-yl)methyl]cyclohexen-1-yl]-6-[(4-chloro-2-fluorophenyl)methoxy]pyridine?

The IUPAC name of 2-[4-[(1-but-2-ynylimidazol-2-yl)methyl]cyclohexen-1-yl]-6-[(4-chloro-2-fluorophenyl)methoxy]pyridine (CID 175490840) is 2-[4-[(1-but-2-ynylimidazol-2-yl)methyl]cyclohexen-1-yl]-6-[(4-chloro-2-fluorophenyl)methoxy]pyridine.

What is the SMILES notation for 2-[4-[(1-but-2-ynylimidazol-2-yl)methyl]cyclohexen-1-yl]-6-[(4-chloro-2-fluorophenyl)methoxy]pyridine?

The canonical SMILES for 2-[4-[(1-but-2-ynylimidazol-2-yl)methyl]cyclohexen-1-yl]-6-[(4-chloro-2-fluorophenyl)methoxy]pyridine is CC#CCn1ccnc1CC1CC=C(c2cccc(OCc3ccc(Cl)cc3F)n2)CC1.

What is the InChIKey of 2-[4-[(1-but-2-ynylimidazol-2-yl)methyl]cyclohexen-1-yl]-6-[(4-chloro-2-fluorophenyl)methoxy]pyridine?

The InChIKey is IKPAEJYASGDUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN3O/c1-2-3-14-31-15-13-29-25(31)16-19-7-9-20(10-8-19)24-5-4-6-26(30-24)32-18-21-11-12-22(27)17-23(21)28/h4-6,9,11-13,15,17,19H,7-8,10,14,16,18H2,1H3.

What are the key properties of 2-[4-[(1-but-2-ynylimidazol-2-yl)methyl]cyclohexen-1-yl]-6-[(4-chloro-2-fluorophenyl)methoxy]pyridine?

2-[4-[(1-but-2-ynylimidazol-2-yl)methyl]cyclohexen-1-yl]-6-[(4-chloro-2-fluorophenyl)methoxy]pyridine has a molecular weight of 449.96 g/mol, XLogP of 6.10, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(1-but-2-ynylimidazol-2-yl)methyl]cyclohexen-1-yl]-6-[(4-chloro-2-fluorophenyl)methoxy]pyridine is sourced from PubChem (CID 175490840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).