[2-fluoro-3-[3-[4-(1-hydroxyethenyl)-5-[2-(1-methyltriazol-4-yl)ethyl]pyrazol-1-yl]phenyl]phenyl]-(2-propylpiperidin-1-yl)methanone

C31H35FN6O2 — CID 129025406

About [2-fluoro-3-[3-[4-(1-hydroxyethenyl)-5-[2-(1-methyltriazol-4-yl)ethyl]pyrazol-1-yl]phenyl]phenyl]-(2-propylpiperidin-1-yl)methanone

[2-fluoro-3-[3-[4-(1-hydroxyethenyl)-5-[2-(1-methyltriazol-4-yl)ethyl]pyrazol-1-yl]phenyl]phenyl]-(2-propylpiperidin-1-yl)methanone (PubChem CID 129025406) has the molecular formula C31H35FN6O2 and a molecular weight of 542.66 g/mol. Its IUPAC name is [2-fluoro-3-[3-[4-(1-hydroxyethenyl)-5-[2-(1-methyltriazol-4-yl)ethyl]pyrazol-1-yl]phenyl]phenyl]-(2-propylpiperidin-1-yl)methanone.

Molecular Properties

• Compound Name: [2-fluoro-3-[3-[4-(1-hydroxyethenyl)-5-[2-(1-methyltriazol-4-yl)ethyl]pyrazol-1-yl]phenyl]phenyl]-(2-propylpiperidin-1-yl)methanone
• PubChem CID: 129025406
• Molecular Formula: C31H35FN6O2
• Molecular Weight: 542.66 g/mol
• Exact Mass: 542.28
• IUPAC Name: [2-fluoro-3-[3-[4-(1-hydroxyethenyl)-5-[2-(1-methyltriazol-4-yl)ethyl]pyrazol-1-yl]phenyl]phenyl]-(2-propylpiperidin-1-yl)methanone
• SMILES: C=C(O)c1cnn(-c2cccc(-c3cccc(C(=O)N4CCCCC4CCC)c3F)c2)c1CCc1cn(C)nn1
• InChI: InChI=1S/C31H35FN6O2/c1-4-9-24-11-5-6-17-37(24)31(40)27-14-8-13-26(30(27)32)22-10-7-12-25(18-22)38-29(28(19-33-38)21(2)39)16-15-23-20-36(3)35-34-23/h7-8,10,12-14,18-20,24,39H,2,4-6,9,11,15-17H2,1,3H3
• InChIKey: ZLWHWOHGKSPKAU-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 89.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.66
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-[3-[4-(1-hydroxyethenyl)-5-[2-(1-methyltriazol-4-yl)ethyl]pyrazol-1-yl]phenyl]phenyl]-(2-propylpiperidin-1-yl)methanone?

The IUPAC name of [2-fluoro-3-[3-[4-(1-hydroxyethenyl)-5-[2-(1-methyltriazol-4-yl)ethyl]pyrazol-1-yl]phenyl]phenyl]-(2-propylpiperidin-1-yl)methanone (CID 129025406) is [2-fluoro-3-[3-[4-(1-hydroxyethenyl)-5-[2-(1-methyltriazol-4-yl)ethyl]pyrazol-1-yl]phenyl]phenyl]-(2-propylpiperidin-1-yl)methanone.

What is the SMILES notation for [2-fluoro-3-[3-[4-(1-hydroxyethenyl)-5-[2-(1-methyltriazol-4-yl)ethyl]pyrazol-1-yl]phenyl]phenyl]-(2-propylpiperidin-1-yl)methanone?

The canonical SMILES for [2-fluoro-3-[3-[4-(1-hydroxyethenyl)-5-[2-(1-methyltriazol-4-yl)ethyl]pyrazol-1-yl]phenyl]phenyl]-(2-propylpiperidin-1-yl)methanone is C=C(O)c1cnn(-c2cccc(-c3cccc(C(=O)N4CCCCC4CCC)c3F)c2)c1CCc1cn(C)nn1.

What is the InChIKey of [2-fluoro-3-[3-[4-(1-hydroxyethenyl)-5-[2-(1-methyltriazol-4-yl)ethyl]pyrazol-1-yl]phenyl]phenyl]-(2-propylpiperidin-1-yl)methanone?

The InChIKey is ZLWHWOHGKSPKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN6O2/c1-4-9-24-11-5-6-17-37(24)31(40)27-14-8-13-26(30(27)32)22-10-7-12-25(18-22)38-29(28(19-33-38)21(2)39)16-15-23-20-36(3)35-34-23/h7-8,10,12-14,18-20,24,39H,2,4-6,9,11,15-17H2,1,3H3.

What are the key properties of [2-fluoro-3-[3-[4-(1-hydroxyethenyl)-5-[2-(1-methyltriazol-4-yl)ethyl]pyrazol-1-yl]phenyl]phenyl]-(2-propylpiperidin-1-yl)methanone?

[2-fluoro-3-[3-[4-(1-hydroxyethenyl)-5-[2-(1-methyltriazol-4-yl)ethyl]pyrazol-1-yl]phenyl]phenyl]-(2-propylpiperidin-1-yl)methanone has a molecular weight of 542.66 g/mol, XLogP of 5.92, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-fluoro-3-[3-[4-(1-hydroxyethenyl)-5-[2-(1-methyltriazol-4-yl)ethyl]pyrazol-1-yl]phenyl]phenyl]-(2-propylpiperidin-1-yl)methanone is sourced from PubChem (CID 129025406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).