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

C34H39FN4O5 — CID 98441727

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

N-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 98441727) has the molecular formula C34H39FN4O5 and a molecular weight of 602.71 g/mol. Its IUPAC name is N-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-(2-morpholin-4-ylethyl)benzamide
• PubChem CID: 98441727
• Molecular Formula: C34H39FN4O5
• Molecular Weight: 602.71 g/mol
• Exact Mass: 602.29
• IUPAC Name: N-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-(2-morpholin-4-ylethyl)benzamide
• SMILES: COc1ccc([C@@H]2CC(c3ccc(C)c(C)c3)=NN2C(=O)CN(CCN2CCOCC2)C(=O)c2ccccc2F)cc1OC
• InChI: InChI=1S/C34H39FN4O5/c1-23-9-10-25(19-24(23)2)29-21-30(26-11-12-31(42-3)32(20-26)43-4)39(36-29)33(40)22-38(14-13-37-15-17-44-18-16-37)34(41)27-7-5-6-8-28(27)35/h5-12,19-20,30H,13-18,21-22H2,1-4H3/t30-/m0/s1
• InChIKey: JSCRROSAJHXTJX-PMERELPUSA-N
• XLogP: 4.61
• TPSA: 83.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.71
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-(2-morpholin-4-ylethyl)benzamide (CID 98441727) is N-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-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-(3,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-(2-morpholin-4-ylethyl)benzamide?

The canonical SMILES for N-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-(2-morpholin-4-ylethyl)benzamide is COc1ccc([C@@H]2CC(c3ccc(C)c(C)c3)=NN2C(=O)CN(CCN2CCOCC2)C(=O)c2ccccc2F)cc1OC.

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

The InChIKey is JSCRROSAJHXTJX-PMERELPUSA-N. The full InChI is InChI=1S/C34H39FN4O5/c1-23-9-10-25(19-24(23)2)29-21-30(26-11-12-31(42-3)32(20-26)43-4)39(36-29)33(40)22-38(14-13-37-15-17-44-18-16-37)34(41)27-7-5-6-8-28(27)35/h5-12,19-20,30H,13-18,21-22H2,1-4H3/t30-/m0/s1.

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

N-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 602.71 g/mol, XLogP of 4.61, 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-(3,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 98441727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).