N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3,5-dimethoxy-N-propan-2-ylbenzamide

C29H29FN4O4 — CID 1052090

About N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3,5-dimethoxy-N-propan-2-ylbenzamide

N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3,5-dimethoxy-N-propan-2-ylbenzamide (PubChem CID 1052090) has the molecular formula C29H29FN4O4 and a molecular weight of 516.57 g/mol. Its IUPAC name is N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3,5-dimethoxy-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3,5-dimethoxy-N-propan-2-ylbenzamide
• PubChem CID: 1052090
• Molecular Formula: C29H29FN4O4
• Molecular Weight: 516.57 g/mol
• Exact Mass: 516.22
• IUPAC Name: N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3,5-dimethoxy-N-propan-2-ylbenzamide
• SMILES: COc1cc(OC)cc(C(=O)N(CC(=O)Nc2cc(-c3ccccc3)nn2-c2ccc(F)cc2)C(C)C)c1
• InChI: InChI=1S/C29H29FN4O4/c1-19(2)33(29(36)21-14-24(37-3)16-25(15-21)38-4)18-28(35)31-27-17-26(20-8-6-5-7-9-20)32-34(27)23-12-10-22(30)11-13-23/h5-17,19H,18H2,1-4H3,(H,31,35)
• InChIKey: JLRLEWIGCNRUNI-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.57
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3,5-dimethoxy-N-propan-2-ylbenzamide?

The IUPAC name of N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3,5-dimethoxy-N-propan-2-ylbenzamide (CID 1052090) is N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3,5-dimethoxy-N-propan-2-ylbenzamide.

What is the SMILES notation for N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3,5-dimethoxy-N-propan-2-ylbenzamide?

The canonical SMILES for N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3,5-dimethoxy-N-propan-2-ylbenzamide is COc1cc(OC)cc(C(=O)N(CC(=O)Nc2cc(-c3ccccc3)nn2-c2ccc(F)cc2)C(C)C)c1.

What is the InChIKey of N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3,5-dimethoxy-N-propan-2-ylbenzamide?

The InChIKey is JLRLEWIGCNRUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O4/c1-19(2)33(29(36)21-14-24(37-3)16-25(15-21)38-4)18-28(35)31-27-17-26(20-8-6-5-7-9-20)32-34(27)23-12-10-22(30)11-13-23/h5-17,19H,18H2,1-4H3,(H,31,35).

What are the key properties of N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3,5-dimethoxy-N-propan-2-ylbenzamide?

N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3,5-dimethoxy-N-propan-2-ylbenzamide has a molecular weight of 516.57 g/mol, XLogP of 5.18, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3,5-dimethoxy-N-propan-2-ylbenzamide is sourced from PubChem (CID 1052090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).