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

C29H25FN6O6 — CID 164945181

IUPAC3-[4-cyano-5-[(4-fluorophenyl)methylamino]-3-[1-(2-morpholin-4-ylacetyl)-2-oxo-3H-pyrrol-5-yl]pyrazole-1-carbonyl]benzoic acid
SMILESN#Cc1c(C2=CCC(=O)N2C(=O)CN2CCOCC2)nn(C(=O)c2cccc(C(=O)O)c2)c1NCc1ccc(F)cc1
InChIInChI=1S/C29H25FN6O6/c30-21-6-4-18(5-7-21)16-32-27-22(15-31)26(33-36(27)28(39)19-2-1-3-20(14-19)29(40)41)23-8-9-24(37)35(23)25(38)17-34-10-12-42-13-11-34/h1-8,14,32H,9-13,16-17H2,(H,40,41)
InChIKeySFNDLUUKKOJHFK-UHFFFAOYSA-N
MW572.55 g/mol
LogP2.32
Rot. Bonds8

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

3-[4-cyano-5-[(4-fluorophenyl)methylamino]-3-[1-(2-morpholin-4-ylacetyl)-2-oxo-3H-pyrrol-5-yl]pyrazole-1-carbonyl]benzoic acid (PubChem CID 164945181) has the molecular formula C29H25FN6O6 and a molecular weight of 572.55 g/mol. Its IUPAC name is 3-[4-cyano-5-[(4-fluorophenyl)methylamino]-3-[1-(2-morpholin-4-ylacetyl)-2-oxo-3H-pyrrol-5-yl]pyrazole-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name3-[4-cyano-5-[(4-fluorophenyl)methylamino]-3-[1-(2-morpholin-4-ylacetyl)-2-oxo-3H-pyrrol-5-yl]pyrazole-1-carbonyl]benzoic acid
PubChem CID164945181
Molecular FormulaC29H25FN6O6
Molecular Weight572.55 g/mol
Exact Mass572.18
IUPAC Name3-[4-cyano-5-[(4-fluorophenyl)methylamino]-3-[1-(2-morpholin-4-ylacetyl)-2-oxo-3H-pyrrol-5-yl]pyrazole-1-carbonyl]benzoic acid
SMILESN#Cc1c(C2=CCC(=O)N2C(=O)CN2CCOCC2)nn(C(=O)c2cccc(C(=O)O)c2)c1NCc1ccc(F)cc1
InChIInChI=1S/C29H25FN6O6/c30-21-6-4-18(5-7-21)16-32-27-22(15-31)26(33-36(27)28(39)19-2-1-3-20(14-19)29(40)41)23-8-9-24(37)35(23)25(38)17-34-10-12-42-13-11-34/h1-8,14,32H,9-13,16-17H2,(H,40,41)
InChIKeySFNDLUUKKOJHFK-UHFFFAOYSA-N
XLogP2.32
TPSA157.86 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.55
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

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
3-[4-Cyano-5-[(4-fluorophenyl)methylamino]-3-[1-(2-morpholin-4-ylacetyl)-5-oxopyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid
CID 135306006
3-[3-[1-(Dimethylcarbamoyl)piperidin-4-yl]-5-[(4-fluorophenyl)methylamino]pyrazole-1-carbonyl]benzoic acid
CID 150104456
3-[5-[(4-Carbamimidoylphenyl)methylamino]-3-[1-(dimethylcarbamoyl)piperazin-2-yl]-4-fluoropyrazole-1-carbonyl]benzoic acid
CID 157946127
3-[5-[[4-(Aminomethyl)phenyl]methylamino]-4-fluoro-3-[1-(morpholine-4-carbonyl)-3-oxopiperidin-4-yl]pyrazole-1-carbonyl]benzoic acid
CID 159000585
3-[5-[(4-Carbamimidoylphenyl)methylamino]-3-[1-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid
CID 146460997
3-[5-[(4-Carbamimidoylphenyl)methylamino]-1-(3-carboxybenzoyl)pyrazol-3-yl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrrolidine-2-carboxylic acid
CID 157927637
3-[[1-(2,5-Dimethylpyrazol-3-yl)-2-oxopiperidin-3-yl]carbamoyl]benzoic acid
CID 120551882
3-[[1-(2,5-Dimethylpyrazol-3-yl)-2-oxopiperidin-3-yl]carbamoyl]-5-methylbenzoic acid
CID 121983860

Frequently Asked Questions

What is the IUPAC name of 3-[4-cyano-5-[(4-fluorophenyl)methylamino]-3-[1-(2-morpholin-4-ylacetyl)-2-oxo-3H-pyrrol-5-yl]pyrazole-1-carbonyl]benzoic acid?
The IUPAC name of 3-[4-cyano-5-[(4-fluorophenyl)methylamino]-3-[1-(2-morpholin-4-ylacetyl)-2-oxo-3H-pyrrol-5-yl]pyrazole-1-carbonyl]benzoic acid (CID 164945181) is 3-[4-cyano-5-[(4-fluorophenyl)methylamino]-3-[1-(2-morpholin-4-ylacetyl)-2-oxo-3H-pyrrol-5-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)-2-oxo-3H-pyrrol-5-yl]pyrazole-1-carbonyl]benzoic acid?
The canonical SMILES for 3-[4-cyano-5-[(4-fluorophenyl)methylamino]-3-[1-(2-morpholin-4-ylacetyl)-2-oxo-3H-pyrrol-5-yl]pyrazole-1-carbonyl]benzoic acid is N#Cc1c(C2=CCC(=O)N2C(=O)CN2CCOCC2)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)-2-oxo-3H-pyrrol-5-yl]pyrazole-1-carbonyl]benzoic acid?
The InChIKey is SFNDLUUKKOJHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN6O6/c30-21-6-4-18(5-7-21)16-32-27-22(15-31)26(33-36(27)28(39)19-2-1-3-20(14-19)29(40)41)23-8-9-24(37)35(23)25(38)17-34-10-12-42-13-11-34/h1-8,14,32H,9-13,16-17H2,(H,40,41).
What are the key properties of 3-[4-cyano-5-[(4-fluorophenyl)methylamino]-3-[1-(2-morpholin-4-ylacetyl)-2-oxo-3H-pyrrol-5-yl]pyrazole-1-carbonyl]benzoic acid?
3-[4-cyano-5-[(4-fluorophenyl)methylamino]-3-[1-(2-morpholin-4-ylacetyl)-2-oxo-3H-pyrrol-5-yl]pyrazole-1-carbonyl]benzoic acid has a molecular weight of 572.55 g/mol, XLogP of 2.32, 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)-2-oxo-3H-pyrrol-5-yl]pyrazole-1-carbonyl]benzoic acid is sourced from PubChem (CID 164945181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).