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

C32H34F2N4O5 — CID 98373535

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

N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 98373535) has the molecular formula C32H34F2N4O5 and a molecular weight of 592.64 g/mol. Its IUPAC name is N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-(2-morpholin-4-ylethyl)benzamide
• PubChem CID: 98373535
• Molecular Formula: C32H34F2N4O5
• Molecular Weight: 592.64 g/mol
• Exact Mass: 592.25
• IUPAC Name: N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-(2-morpholin-4-ylethyl)benzamide
• SMILES: COc1ccc(OC)c([C@@H]2CC(c3ccccc3F)=NN2C(=O)CN(CCN2CCOCC2)C(=O)c2ccccc2F)c1
• InChI: InChI=1S/C32H34F2N4O5/c1-41-22-11-12-30(42-2)25(19-22)29-20-28(23-7-3-5-9-26(23)33)35-38(29)31(39)21-37(14-13-36-15-17-43-18-16-36)32(40)24-8-4-6-10-27(24)34/h3-12,19,29H,13-18,20-21H2,1-2H3/t29-/m0/s1
• InChIKey: WCVUJACAKOORNW-LJAQVGFWSA-N
• XLogP: 4.13
• TPSA: 83.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.64
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-(2-morpholin-4-ylethyl)benzamide (CID 98373535) is N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-(2-morpholin-4-ylethyl)benzamide.

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

The canonical SMILES for N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-(2-morpholin-4-ylethyl)benzamide is COc1ccc(OC)c([C@@H]2CC(c3ccccc3F)=NN2C(=O)CN(CCN2CCOCC2)C(=O)c2ccccc2F)c1.

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

The InChIKey is WCVUJACAKOORNW-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H34F2N4O5/c1-41-22-11-12-30(42-2)25(19-22)29-20-28(23-7-3-5-9-26(23)33)35-38(29)31(39)21-37(14-13-36-15-17-43-18-16-36)32(40)24-8-4-6-10-27(24)34/h3-12,19,29H,13-18,20-21H2,1-2H3/t29-/m0/s1.

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

N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 592.64 g/mol, XLogP of 4.13, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 98373535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).