N-(2-amino-4-methoxyphenyl)-1-[5-methyl-2-(triazol-2-yl)benzoyl]pyrrolidine-2-carboxamide

C22H24N6O3 — CID 118127492

IUPACN-(2-amino-4-methoxyphenyl)-1-[5-methyl-2-(triazol-2-yl)benzoyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(NC(=O)C2CCCN2C(=O)c2cc(C)ccc2-n2nccn2)c(N)c1
InChIInChI=1S/C22H24N6O3/c1-14-5-8-19(28-24-9-10-25-28)16(12-14)22(30)27-11-3-4-20(27)21(29)26-18-7-6-15(31-2)13-17(18)23/h5-10,12-13,20H,3-4,11,23H2,1-2H3,(H,26,29)
InChIKeyLOBRQAJIMHKKSD-UHFFFAOYSA-N
MW420.47 g/mol
LogP2.41
Rot. Bonds5

About N-(2-amino-4-methoxyphenyl)-1-[5-methyl-2-(triazol-2-yl)benzoyl]pyrrolidine-2-carboxamide

N-(2-amino-4-methoxyphenyl)-1-[5-methyl-2-(triazol-2-yl)benzoyl]pyrrolidine-2-carboxamide (PubChem CID 118127492) has the molecular formula C22H24N6O3 and a molecular weight of 420.47 g/mol. Its IUPAC name is N-(2-amino-4-methoxyphenyl)-1-[5-methyl-2-(triazol-2-yl)benzoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(2-amino-4-methoxyphenyl)-1-[5-methyl-2-(triazol-2-yl)benzoyl]pyrrolidine-2-carboxamide
PubChem CID118127492
Molecular FormulaC22H24N6O3
Molecular Weight420.47 g/mol
Exact Mass420.19
IUPAC NameN-(2-amino-4-methoxyphenyl)-1-[5-methyl-2-(triazol-2-yl)benzoyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(NC(=O)C2CCCN2C(=O)c2cc(C)ccc2-n2nccn2)c(N)c1
InChIInChI=1S/C22H24N6O3/c1-14-5-8-19(28-24-9-10-25-28)16(12-14)22(30)27-11-3-4-20(27)21(29)26-18-7-6-15(31-2)13-17(18)23/h5-10,12-13,20H,3-4,11,23H2,1-2H3,(H,26,29)
InChIKeyLOBRQAJIMHKKSD-UHFFFAOYSA-N
XLogP2.41
TPSA115.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 118355210
1-(5-chloro-2-methoxybenzoyl)-N-(2,5-dimethylphenyl)pyrrolidine-2-carboxamide
CID 47027021
[(2S)-2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 118355182
1-(2-amino-5-methoxybenzoyl)-N-methylpiperidine-2-carboxamide
CID 61106425
N-(2-amino-4-methoxyphenyl)cyclobutanecarboxamide
CID 16774141
2-N-(2,4-dimethoxyphenyl)-1-N-(3-methylphenyl)pyrrolidine-1,2-dicarboxamide
CID 3230202
1-(2-fluoro-4-methoxybenzoyl)pyrrolidine-2-carbothioamide
CID 102883167
(2-methyl-1,3-oxazinan-3-yl)-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 137419861
2-N-(2-methoxy-5-methylphenyl)-1-N-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 43814288
[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone
CID 118127697
1-N-(2,4-dimethoxyphenyl)-2-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 4272919
(2S)-2-[(2-amino-4-methoxyphenyl)carbamoyl]-4-methylidenepyrrolidine-1-carboxylic acid
CID 151088148

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-4-methoxyphenyl)-1-[5-methyl-2-(triazol-2-yl)benzoyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-(2-amino-4-methoxyphenyl)-1-[5-methyl-2-(triazol-2-yl)benzoyl]pyrrolidine-2-carboxamide (CID 118127492) is N-(2-amino-4-methoxyphenyl)-1-[5-methyl-2-(triazol-2-yl)benzoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(2-amino-4-methoxyphenyl)-1-[5-methyl-2-(triazol-2-yl)benzoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-(2-amino-4-methoxyphenyl)-1-[5-methyl-2-(triazol-2-yl)benzoyl]pyrrolidine-2-carboxamide is COc1ccc(NC(=O)C2CCCN2C(=O)c2cc(C)ccc2-n2nccn2)c(N)c1.
What is the InChIKey of N-(2-amino-4-methoxyphenyl)-1-[5-methyl-2-(triazol-2-yl)benzoyl]pyrrolidine-2-carboxamide?
The InChIKey is LOBRQAJIMHKKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O3/c1-14-5-8-19(28-24-9-10-25-28)16(12-14)22(30)27-11-3-4-20(27)21(29)26-18-7-6-15(31-2)13-17(18)23/h5-10,12-13,20H,3-4,11,23H2,1-2H3,(H,26,29).
What are the key properties of N-(2-amino-4-methoxyphenyl)-1-[5-methyl-2-(triazol-2-yl)benzoyl]pyrrolidine-2-carboxamide?
N-(2-amino-4-methoxyphenyl)-1-[5-methyl-2-(triazol-2-yl)benzoyl]pyrrolidine-2-carboxamide has a molecular weight of 420.47 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-4-methoxyphenyl)-1-[5-methyl-2-(triazol-2-yl)benzoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118127492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).