N-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide

C29H29FN4O5S — CID 98440103

About N-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide

N-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide (PubChem CID 98440103) has the molecular formula C29H29FN4O5S and a molecular weight of 564.64 g/mol. Its IUPAC name is N-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide
• PubChem CID: 98440103
• Molecular Formula: C29H29FN4O5S
• Molecular Weight: 564.64 g/mol
• Exact Mass: 564.18
• IUPAC Name: N-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide
• SMILES: O=C(c1cccs1)N(CCN1CCOCC1)CC(=O)N1N=C(c2ccc(F)cc2)C[C@@H]1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H29FN4O5S/c30-22-6-3-20(4-7-22)23-17-24(21-5-8-25-26(16-21)39-19-38-25)34(31-23)28(35)18-33(29(36)27-2-1-15-40-27)10-9-32-11-13-37-14-12-32/h1-8,15-16,24H,9-14,17-19H2/t24-/m1/s1
• InChIKey: DFCFBIPQYJDZFN-XMMPIXPASA-N
• XLogP: 3.77
• TPSA: 83.91 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.64
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide?

The IUPAC name of N-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide (CID 98440103) is N-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide.

What is the SMILES notation for N-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide?

The canonical SMILES for N-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide is O=C(c1cccs1)N(CCN1CCOCC1)CC(=O)N1N=C(c2ccc(F)cc2)C[C@@H]1c1ccc2c(c1)OCO2.

What is the InChIKey of N-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide?

The InChIKey is DFCFBIPQYJDZFN-XMMPIXPASA-N. The full InChI is InChI=1S/C29H29FN4O5S/c30-22-6-3-20(4-7-22)23-17-24(21-5-8-25-26(16-21)39-19-38-25)34(31-23)28(35)18-33(29(36)27-2-1-15-40-27)10-9-32-11-13-37-14-12-32/h1-8,15-16,24H,9-14,17-19H2/t24-/m1/s1.

What are the key properties of N-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide?

N-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide has a molecular weight of 564.64 g/mol, XLogP of 3.77, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide is sourced from PubChem (CID 98440103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).