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

C29H31FN4O4S — CID 98440578

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

N-[2-[(3R)-5-(4-fluorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide (PubChem CID 98440578) has the molecular formula C29H31FN4O4S and a molecular weight of 550.66 g/mol. Its IUPAC name is N-[2-[(3R)-5-(4-fluorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(3R)-5-(4-fluorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide
• PubChem CID: 98440578
• Molecular Formula: C29H31FN4O4S
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.21
• IUPAC Name: N-[2-[(3R)-5-(4-fluorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide
• SMILES: COc1ccccc1[C@H]1CC(c2ccc(F)cc2)=NN1C(=O)CN(CCN1CCOCC1)C(=O)c1cccs1
• InChI: InChI=1S/C29H31FN4O4S/c1-37-26-6-3-2-5-23(26)25-19-24(21-8-10-22(30)11-9-21)31-34(25)28(35)20-33(29(36)27-7-4-18-39-27)13-12-32-14-16-38-17-15-32/h2-11,18,25H,12-17,19-20H2,1H3/t25-/m1/s1
• InChIKey: URMMNXRLVCLPKS-RUZDIDTESA-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 N-[2-[(3R)-5-(4-fluorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide?

The IUPAC name of N-[2-[(3R)-5-(4-fluorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide (CID 98440578) is N-[2-[(3R)-5-(4-fluorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide.

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

The canonical SMILES for N-[2-[(3R)-5-(4-fluorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide is COc1ccccc1[C@H]1CC(c2ccc(F)cc2)=NN1C(=O)CN(CCN1CCOCC1)C(=O)c1cccs1.

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

The InChIKey is URMMNXRLVCLPKS-RUZDIDTESA-N. The full InChI is InChI=1S/C29H31FN4O4S/c1-37-26-6-3-2-5-23(26)25-19-24(21-8-10-22(30)11-9-21)31-34(25)28(35)20-33(29(36)27-7-4-18-39-27)13-12-32-14-16-38-17-15-32/h2-11,18,25H,12-17,19-20H2,1H3/t25-/m1/s1.

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

N-[2-[(3R)-5-(4-fluorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide 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 N-[2-[(3R)-5-(4-fluorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide is sourced from PubChem (CID 98440578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).