3-[5-[(4-fluorophenyl)methylamino]-4-methoxy-3-[1-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid

C29H32FN5O6 — CID 122508973

About 3-[5-[(4-fluorophenyl)methylamino]-4-methoxy-3-[1-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid

3-[5-[(4-fluorophenyl)methylamino]-4-methoxy-3-[1-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid (PubChem CID 122508973) has the molecular formula C29H32FN5O6 and a molecular weight of 565.60 g/mol. Its IUPAC name is 3-[5-[(4-fluorophenyl)methylamino]-4-methoxy-3-[1-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[5-[(4-fluorophenyl)methylamino]-4-methoxy-3-[1-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid
• PubChem CID: 122508973
• Molecular Formula: C29H32FN5O6
• Molecular Weight: 565.60 g/mol
• Exact Mass: 565.23
• IUPAC Name: 3-[5-[(4-fluorophenyl)methylamino]-4-methoxy-3-[1-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid
• SMILES: COc1c(C2CCN(CC(=O)N3CCOCC3)C2)nn(C(=O)c2cccc(C(=O)O)c2)c1NCc1ccc(F)cc1
• InChI: InChI=1S/C29H32FN5O6/c1-40-26-25(22-9-10-33(17-22)18-24(36)34-11-13-41-14-12-34)32-35(27(26)31-16-19-5-7-23(30)8-6-19)28(37)20-3-2-4-21(15-20)29(38)39/h2-8,15,22,31H,9-14,16-18H2,1H3,(H,38,39)
• InChIKey: NLKIQPCJZFFEHC-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 126.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.60
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[5-[(4-fluorophenyl)methylamino]-4-methoxy-3-[1-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid (CID 122508973) is 3-[5-[(4-fluorophenyl)methylamino]-4-methoxy-3-[1-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid.

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

The canonical SMILES for 3-[5-[(4-fluorophenyl)methylamino]-4-methoxy-3-[1-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid is COc1c(C2CCN(CC(=O)N3CCOCC3)C2)nn(C(=O)c2cccc(C(=O)O)c2)c1NCc1ccc(F)cc1.

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

The InChIKey is NLKIQPCJZFFEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN5O6/c1-40-26-25(22-9-10-33(17-22)18-24(36)34-11-13-41-14-12-34)32-35(27(26)31-16-19-5-7-23(30)8-6-19)28(37)20-3-2-4-21(15-20)29(38)39/h2-8,15,22,31H,9-14,16-18H2,1H3,(H,38,39).

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

3-[5-[(4-fluorophenyl)methylamino]-4-methoxy-3-[1-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid has a molecular weight of 565.60 g/mol, XLogP of 2.68, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(4-fluorophenyl)methylamino]-4-methoxy-3-[1-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid is sourced from PubChem (CID 122508973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).