N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)heptanamide

C29H31FN4O3 — CID 4304443

About N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)heptanamide

N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)heptanamide (PubChem CID 4304443) has the molecular formula C29H31FN4O3 and a molecular weight of 502.59 g/mol. Its IUPAC name is N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)heptanamide.

Molecular Properties

• Compound Name: N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)heptanamide
• PubChem CID: 4304443
• Molecular Formula: C29H31FN4O3
• Molecular Weight: 502.59 g/mol
• Exact Mass: 502.24
• IUPAC Name: N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)heptanamide
• SMILES: CCCCCCC(=O)N(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1)Cc1ccco1
• InChI: InChI=1S/C29H31FN4O3/c1-2-3-4-8-13-29(36)33(20-25-12-9-18-37-25)21-28(35)31-27-19-26(22-10-6-5-7-11-22)32-34(27)24-16-14-23(30)15-17-24/h5-7,9-12,14-19H,2-4,8,13,20-21H2,1H3,(H,31,35)
• InChIKey: KQAHPFNRFGKEAD-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 80.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.59
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)heptanamide?

The IUPAC name of N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)heptanamide (CID 4304443) is N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)heptanamide.

What is the SMILES notation for N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)heptanamide?

The canonical SMILES for N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)heptanamide is CCCCCCC(=O)N(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1)Cc1ccco1.

What is the InChIKey of N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)heptanamide?

The InChIKey is KQAHPFNRFGKEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O3/c1-2-3-4-8-13-29(36)33(20-25-12-9-18-37-25)21-28(35)31-27-19-26(22-10-6-5-7-11-22)32-34(27)24-16-14-23(30)15-17-24/h5-7,9-12,14-19H,2-4,8,13,20-21H2,1H3,(H,31,35).

What are the key properties of N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)heptanamide?

N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)heptanamide has a molecular weight of 502.59 g/mol, XLogP of 6.21, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)heptanamide is sourced from PubChem (CID 4304443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).