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

C30H33FN4O5S — CID 51067639

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

N-[2-[3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 51067639) has the molecular formula C30H33FN4O5S and a molecular weight of 580.68 g/mol. Its IUPAC name is N-[2-[3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide
• PubChem CID: 51067639
• Molecular Formula: C30H33FN4O5S
• Molecular Weight: 580.68 g/mol
• Exact Mass: 580.22
• IUPAC Name: N-[2-[3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide
• SMILES: COc1ccc(OC)c(C2CC(c3cccs3)=NN2C(=O)CN(CCN2CCOCC2)C(=O)c2cccc(F)c2)c1
• InChI: InChI=1S/C30H33FN4O5S/c1-38-23-8-9-27(39-2)24(18-23)26-19-25(28-7-4-16-41-28)32-35(26)29(36)20-34(11-10-33-12-14-40-15-13-33)30(37)21-5-3-6-22(31)17-21/h3-9,16-18,26H,10-15,19-20H2,1-2H3
• InChIKey: SCFAMCNTCQRBFS-UHFFFAOYSA-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-[3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide?

The IUPAC name of N-[2-[3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide (CID 51067639) is N-[2-[3-(2,5-dimethoxyphenyl)-5-thiophen-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-[3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide?

The canonical SMILES for N-[2-[3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide is COc1ccc(OC)c(C2CC(c3cccs3)=NN2C(=O)CN(CCN2CCOCC2)C(=O)c2cccc(F)c2)c1.

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

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

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

N-[2-[3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide 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-[3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 51067639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).