3-[4-cyano-5-[(4-fluorophenyl)methylamino]-3-[1-(2-morpholin-4-ylacetyl)-5-oxopyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid

C29H27FN6O6 — CID 135306006

About 3-[4-cyano-5-[(4-fluorophenyl)methylamino]-3-[1-(2-morpholin-4-ylacetyl)-5-oxopyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid

3-[4-cyano-5-[(4-fluorophenyl)methylamino]-3-[1-(2-morpholin-4-ylacetyl)-5-oxopyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid (PubChem CID 135306006) has the molecular formula C29H27FN6O6 and a molecular weight of 574.57 g/mol. Its IUPAC name is 3-[4-cyano-5-[(4-fluorophenyl)methylamino]-3-[1-(2-morpholin-4-ylacetyl)-5-oxopyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[4-cyano-5-[(4-fluorophenyl)methylamino]-3-[1-(2-morpholin-4-ylacetyl)-5-oxopyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid
• PubChem CID: 135306006
• Molecular Formula: C29H27FN6O6
• Molecular Weight: 574.57 g/mol
• Exact Mass: 574.20
• IUPAC Name: 3-[4-cyano-5-[(4-fluorophenyl)methylamino]-3-[1-(2-morpholin-4-ylacetyl)-5-oxopyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid
• SMILES: N#Cc1c(C2CC(=O)N(C(=O)CN3CCOCC3)C2)nn(C(=O)c2cccc(C(=O)O)c2)c1NCc1ccc(F)cc1
• InChI: InChI=1S/C29H27FN6O6/c30-22-6-4-18(5-7-22)15-32-27-23(14-31)26(33-36(27)28(39)19-2-1-3-20(12-19)29(40)41)21-13-24(37)35(16-21)25(38)17-34-8-10-42-11-9-34/h1-7,12,21,32H,8-11,13,15-17H2,(H,40,41)
• InChIKey: YPOINKLMJOWCET-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 157.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.57
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[4-cyano-5-[(4-fluorophenyl)methylamino]-3-[1-(2-morpholin-4-ylacetyl)-5-oxopyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid?

The IUPAC name of 3-[4-cyano-5-[(4-fluorophenyl)methylamino]-3-[1-(2-morpholin-4-ylacetyl)-5-oxopyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid (CID 135306006) is 3-[4-cyano-5-[(4-fluorophenyl)methylamino]-3-[1-(2-morpholin-4-ylacetyl)-5-oxopyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid.

What is the SMILES notation for 3-[4-cyano-5-[(4-fluorophenyl)methylamino]-3-[1-(2-morpholin-4-ylacetyl)-5-oxopyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid?

The canonical SMILES for 3-[4-cyano-5-[(4-fluorophenyl)methylamino]-3-[1-(2-morpholin-4-ylacetyl)-5-oxopyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid is N#Cc1c(C2CC(=O)N(C(=O)CN3CCOCC3)C2)nn(C(=O)c2cccc(C(=O)O)c2)c1NCc1ccc(F)cc1.

What is the InChIKey of 3-[4-cyano-5-[(4-fluorophenyl)methylamino]-3-[1-(2-morpholin-4-ylacetyl)-5-oxopyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid?

The InChIKey is YPOINKLMJOWCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN6O6/c30-22-6-4-18(5-7-22)15-32-27-23(14-31)26(33-36(27)28(39)19-2-1-3-20(12-19)29(40)41)21-13-24(37)35(16-21)25(38)17-34-8-10-42-11-9-34/h1-7,12,21,32H,8-11,13,15-17H2,(H,40,41).

What are the key properties of 3-[4-cyano-5-[(4-fluorophenyl)methylamino]-3-[1-(2-morpholin-4-ylacetyl)-5-oxopyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid?

3-[4-cyano-5-[(4-fluorophenyl)methylamino]-3-[1-(2-morpholin-4-ylacetyl)-5-oxopyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid has a molecular weight of 574.57 g/mol, XLogP of 2.07, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-cyano-5-[(4-fluorophenyl)methylamino]-3-[1-(2-morpholin-4-ylacetyl)-5-oxopyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid is sourced from PubChem (CID 135306006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).