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

C29H31FN4O4S — CID 98438589

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

3-fluoro-N-[2-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 98438589) has the molecular formula C29H31FN4O4S and a molecular weight of 550.66 g/mol. Its IUPAC name is 3-fluoro-N-[2-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

• Compound Name: 3-fluoro-N-[2-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide
• PubChem CID: 98438589
• Molecular Formula: C29H31FN4O4S
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.21
• IUPAC Name: 3-fluoro-N-[2-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide
• SMILES: COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CN(CCN2CCOCC2)C(=O)c2cccc(F)c2)cc1
• InChI: InChI=1S/C29H31FN4O4S/c1-37-24-9-7-21(8-10-24)26-19-25(27-6-3-17-39-27)31-34(26)28(35)20-33(12-11-32-13-15-38-16-14-32)29(36)22-4-2-5-23(30)18-22/h2-10,17-18,26H,11-16,19-20H2,1H3/t26-/m1/s1
• InChIKey: JGILIPLHKRTIJV-AREMUKBSSA-N
• XLogP: 4.05
• TPSA: 74.68 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.66
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-fluoro-N-[2-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide (CID 98438589) is 3-fluoro-N-[2-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide.

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

The canonical SMILES for 3-fluoro-N-[2-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide is COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CN(CCN2CCOCC2)C(=O)c2cccc(F)c2)cc1.

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

The InChIKey is JGILIPLHKRTIJV-AREMUKBSSA-N. The full InChI is InChI=1S/C29H31FN4O4S/c1-37-24-9-7-21(8-10-24)26-19-25(27-6-3-17-39-27)31-34(26)28(35)20-33(12-11-32-13-15-38-16-14-32)29(36)22-4-2-5-23(30)18-22/h2-10,17-18,26H,11-16,19-20H2,1H3/t26-/m1/s1.

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

3-fluoro-N-[2-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 550.66 g/mol, XLogP of 4.05, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-[2-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 98438589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).