N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-methoxy-N-(2-methylpropyl)benzamide

C29H29FN4O3 — CID 42732655

About N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-methoxy-N-(2-methylpropyl)benzamide

N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-methoxy-N-(2-methylpropyl)benzamide (PubChem CID 42732655) has the molecular formula C29H29FN4O3 and a molecular weight of 500.57 g/mol. Its IUPAC name is N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-methoxy-N-(2-methylpropyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-methoxy-N-(2-methylpropyl)benzamide
• PubChem CID: 42732655
• Molecular Formula: C29H29FN4O3
• Molecular Weight: 500.57 g/mol
• Exact Mass: 500.22
• IUPAC Name: N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-methoxy-N-(2-methylpropyl)benzamide
• SMILES: COc1cccc(C(=O)N(CC(=O)Nc2cc(-c3ccccc3)nn2-c2ccc(F)cc2)CC(C)C)c1
• InChI: InChI=1S/C29H29FN4O3/c1-20(2)18-33(29(36)22-10-7-11-25(16-22)37-3)19-28(35)31-27-17-26(21-8-5-4-6-9-21)32-34(27)24-14-12-23(30)13-15-24/h4-17,20H,18-19H2,1-3H3,(H,31,35)
• InChIKey: LFHJXWGBMNCXID-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.57
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-methoxy-N-(2-methylpropyl)benzamide?

The IUPAC name of N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-methoxy-N-(2-methylpropyl)benzamide (CID 42732655) is N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-methoxy-N-(2-methylpropyl)benzamide.

What is the SMILES notation for N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-methoxy-N-(2-methylpropyl)benzamide?

The canonical SMILES for N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-methoxy-N-(2-methylpropyl)benzamide is COc1cccc(C(=O)N(CC(=O)Nc2cc(-c3ccccc3)nn2-c2ccc(F)cc2)CC(C)C)c1.

What is the InChIKey of N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-methoxy-N-(2-methylpropyl)benzamide?

The InChIKey is LFHJXWGBMNCXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O3/c1-20(2)18-33(29(36)22-10-7-11-25(16-22)37-3)19-28(35)31-27-17-26(21-8-5-4-6-9-21)32-34(27)24-14-12-23(30)13-15-24/h4-17,20H,18-19H2,1-3H3,(H,31,35).

What are the key properties of N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-methoxy-N-(2-methylpropyl)benzamide?

N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-methoxy-N-(2-methylpropyl)benzamide has a molecular weight of 500.57 g/mol, XLogP of 5.42, 9 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]-3-methoxy-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 42732655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).