N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide

C31H36FN5O5 — CID 98408192

About N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide

N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 98408192) has the molecular formula C31H36FN5O5 and a molecular weight of 577.66 g/mol. Its IUPAC name is N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide
• PubChem CID: 98408192
• Molecular Formula: C31H36FN5O5
• Molecular Weight: 577.66 g/mol
• Exact Mass: 577.27
• IUPAC Name: N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide
• SMILES: COc1ccc(OC)c([C@@H]2CC(c3cccn3C)=NN2C(=O)CN(CCN2CCOCC2)C(=O)c2cccc(F)c2)c1
• InChI: InChI=1S/C31H36FN5O5/c1-34-11-5-8-27(34)26-20-28(25-19-24(40-2)9-10-29(25)41-3)37(33-26)30(38)21-36(13-12-35-14-16-42-17-15-35)31(39)22-6-4-7-23(32)18-22/h4-11,18-19,28H,12-17,20-21H2,1-3H3/t28-/m0/s1
• InChIKey: FFICRLGOOFGPQN-NDEPHWFRSA-N
• XLogP: 3.33
• TPSA: 88.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.66
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide?

The IUPAC name of N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide (CID 98408192) is N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide.

What is the SMILES notation for N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide?

The canonical SMILES for N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide is COc1ccc(OC)c([C@@H]2CC(c3cccn3C)=NN2C(=O)CN(CCN2CCOCC2)C(=O)c2cccc(F)c2)c1.

What is the InChIKey of N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide?

The InChIKey is FFICRLGOOFGPQN-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H36FN5O5/c1-34-11-5-8-27(34)26-20-28(25-19-24(40-2)9-10-29(25)41-3)37(33-26)30(38)21-36(13-12-35-14-16-42-17-15-35)31(39)22-6-4-7-23(32)18-22/h4-11,18-19,28H,12-17,20-21H2,1-3H3/t28-/m0/s1.

What are the key properties of N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide?

N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 577.66 g/mol, XLogP of 3.33, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 98408192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).