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

C30H33FN4O5S — CID 98373525

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

N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide (PubChem CID 98373525) has the molecular formula C30H33FN4O5S and a molecular weight of 580.68 g/mol. Its IUPAC name is N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide
• PubChem CID: 98373525
• Molecular Formula: C30H33FN4O5S
• Molecular Weight: 580.68 g/mol
• Exact Mass: 580.22
• IUPAC Name: N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide
• SMILES: COc1ccc(OC)c([C@@H]2CC(c3ccccc3F)=NN2C(=O)CN(CCN2CCOCC2)C(=O)c2cccs2)c1
• InChI: InChI=1S/C30H33FN4O5S/c1-38-21-9-10-27(39-2)23(18-21)26-19-25(22-6-3-4-7-24(22)31)32-35(26)29(36)20-34(30(37)28-8-5-17-41-28)12-11-33-13-15-40-16-14-33/h3-10,17-18,26H,11-16,19-20H2,1-2H3/t26-/m0/s1
• InChIKey: XMTJHGATXCEGRQ-SANMLTNESA-N
• XLogP: 4.06
• TPSA: 83.91 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.68
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide?

The IUPAC name of N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide (CID 98373525) is N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide.

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

The canonical SMILES for N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide is COc1ccc(OC)c([C@@H]2CC(c3ccccc3F)=NN2C(=O)CN(CCN2CCOCC2)C(=O)c2cccs2)c1.

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

The InChIKey is XMTJHGATXCEGRQ-SANMLTNESA-N. The full InChI is InChI=1S/C30H33FN4O5S/c1-38-21-9-10-27(39-2)23(18-21)26-19-25(22-6-3-4-7-24(22)31)32-35(26)29(36)20-34(30(37)28-8-5-17-41-28)12-11-33-13-15-40-16-14-33/h3-10,17-18,26H,11-16,19-20H2,1-2H3/t26-/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]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide?

N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide has a molecular weight of 580.68 g/mol, XLogP of 4.06, 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-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide is sourced from PubChem (CID 98373525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).