3-[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-4-cyano-3-[1-(dimethylsulfamoyl)-4-oxopyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid

C27H29N7O6S — CID 135305954

IUPAC3-[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-4-cyano-3-[1-(dimethylsulfamoyl)-4-oxopyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid
SMILESCN(Cc1ccc(CN)cc1)c1c(C#N)c(C2CN(S(=O)(=O)N(C)C)CC2=O)nn1C(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C27H29N7O6S/c1-31(2)41(39,40)33-15-22(23(35)16-33)24-21(13-29)25(32(3)14-18-9-7-17(12-28)8-10-18)34(30-24)26(36)19-5-4-6-20(11-19)27(37)38/h4-11,22H,12,14-16,28H2,1-3H3,(H,37,38)
InChIKeyCKQIZCHHEMQLML-UHFFFAOYSA-N
MW579.64 g/mol
LogP1.01
Rot. Bonds9

About 3-[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-4-cyano-3-[1-(dimethylsulfamoyl)-4-oxopyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid

3-[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-4-cyano-3-[1-(dimethylsulfamoyl)-4-oxopyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid (PubChem CID 135305954) has the molecular formula C27H29N7O6S and a molecular weight of 579.64 g/mol. Its IUPAC name is 3-[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-4-cyano-3-[1-(dimethylsulfamoyl)-4-oxopyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name3-[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-4-cyano-3-[1-(dimethylsulfamoyl)-4-oxopyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid
PubChem CID135305954
Molecular FormulaC27H29N7O6S
Molecular Weight579.64 g/mol
Exact Mass579.19
IUPAC Name3-[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-4-cyano-3-[1-(dimethylsulfamoyl)-4-oxopyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid
SMILESCN(Cc1ccc(CN)cc1)c1c(C#N)c(C2CN(S(=O)(=O)N(C)C)CC2=O)nn1C(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C27H29N7O6S/c1-31(2)41(39,40)33-15-22(23(35)16-33)24-21(13-29)25(32(3)14-18-9-7-17(12-28)8-10-18)34(30-24)26(36)19-5-4-6-20(11-19)27(37)38/h4-11,22H,12,14-16,28H2,1-3H3,(H,37,38)
InChIKeyCKQIZCHHEMQLML-UHFFFAOYSA-N
XLogP1.01
TPSA182.93 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.64
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-4-cyano-3-[1-(dimethylsulfamoyl)-4-oxopyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid?
The IUPAC name of 3-[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-4-cyano-3-[1-(dimethylsulfamoyl)-4-oxopyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid (CID 135305954) is 3-[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-4-cyano-3-[1-(dimethylsulfamoyl)-4-oxopyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid.
What is the SMILES notation for 3-[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-4-cyano-3-[1-(dimethylsulfamoyl)-4-oxopyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid?
The canonical SMILES for 3-[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-4-cyano-3-[1-(dimethylsulfamoyl)-4-oxopyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid is CN(Cc1ccc(CN)cc1)c1c(C#N)c(C2CN(S(=O)(=O)N(C)C)CC2=O)nn1C(=O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-4-cyano-3-[1-(dimethylsulfamoyl)-4-oxopyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid?
The InChIKey is CKQIZCHHEMQLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O6S/c1-31(2)41(39,40)33-15-22(23(35)16-33)24-21(13-29)25(32(3)14-18-9-7-17(12-28)8-10-18)34(30-24)26(36)19-5-4-6-20(11-19)27(37)38/h4-11,22H,12,14-16,28H2,1-3H3,(H,37,38).
What are the key properties of 3-[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-4-cyano-3-[1-(dimethylsulfamoyl)-4-oxopyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid?
3-[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-4-cyano-3-[1-(dimethylsulfamoyl)-4-oxopyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid has a molecular weight of 579.64 g/mol, XLogP of 1.01, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-4-cyano-3-[1-(dimethylsulfamoyl)-4-oxopyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid is sourced from PubChem (CID 135305954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).