N-[2-[(3S)-5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide

C32H34F2N4O3 — CID 98411081

About N-[2-[(3S)-5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide

N-[2-[(3S)-5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 98411081) has the molecular formula C32H34F2N4O3 and a molecular weight of 560.65 g/mol. Its IUPAC name is N-[2-[(3S)-5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[(3S)-5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide
• PubChem CID: 98411081
• Molecular Formula: C32H34F2N4O3
• Molecular Weight: 560.65 g/mol
• Exact Mass: 560.26
• IUPAC Name: N-[2-[(3S)-5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide
• SMILES: Cc1ccc(C2=NN(C(=O)CN(CCN3CCOCC3)C(=O)c3cccc(F)c3)[C@H](c3ccc(F)cc3)C2)cc1C
• InChI: InChI=1S/C32H34F2N4O3/c1-22-6-7-25(18-23(22)2)29-20-30(24-8-10-27(33)11-9-24)38(35-29)31(39)21-37(13-12-36-14-16-41-17-15-36)32(40)26-4-3-5-28(34)19-26/h3-11,18-19,30H,12-17,20-21H2,1-2H3/t30-/m0/s1
• InChIKey: JKNJMEMZNHXEIB-PMERELPUSA-N
• XLogP: 4.73
• TPSA: 65.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.65
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide?

The IUPAC name of N-[2-[(3S)-5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide (CID 98411081) is N-[2-[(3S)-5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide.

What is the SMILES notation for N-[2-[(3S)-5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide?

The canonical SMILES for N-[2-[(3S)-5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide is Cc1ccc(C2=NN(C(=O)CN(CCN3CCOCC3)C(=O)c3cccc(F)c3)[C@H](c3ccc(F)cc3)C2)cc1C.

What is the InChIKey of N-[2-[(3S)-5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide?

The InChIKey is JKNJMEMZNHXEIB-PMERELPUSA-N. The full InChI is InChI=1S/C32H34F2N4O3/c1-22-6-7-25(18-23(22)2)29-20-30(24-8-10-27(33)11-9-24)38(35-29)31(39)21-37(13-12-36-14-16-41-17-15-36)32(40)26-4-3-5-28(34)19-26/h3-11,18-19,30H,12-17,20-21H2,1-2H3/t30-/m0/s1.

What are the key properties of N-[2-[(3S)-5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide?

N-[2-[(3S)-5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 560.65 g/mol, XLogP of 4.73, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3S)-5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 98411081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).