N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide

C20H28N6O2 — CID 120566139

IUPACN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide
SMILESCC(C)(C)CC(=O)N1CCCC1C(=O)Nc1ccc(-c2n[nH]c(CN)n2)cc1
InChIInChI=1S/C20H28N6O2/c1-20(2,3)11-17(27)26-10-4-5-15(26)19(28)22-14-8-6-13(7-9-14)18-23-16(12-21)24-25-18/h6-9,15H,4-5,10-12,21H2,1-3H3,(H,22,28)(H,23,24,25)
InChIKeyDDRASYXLBAHIFG-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.30
Rot. Bonds5

About N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide

N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide (PubChem CID 120566139) has the molecular formula C20H28N6O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide
PubChem CID120566139
Molecular FormulaC20H28N6O2
Molecular Weight384.48 g/mol
Exact Mass384.23
IUPAC NameN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide
SMILESCC(C)(C)CC(=O)N1CCCC1C(=O)Nc1ccc(-c2n[nH]c(CN)n2)cc1
InChIInChI=1S/C20H28N6O2/c1-20(2,3)11-17(27)26-10-4-5-15(26)19(28)22-14-8-6-13(7-9-14)18-23-16(12-21)24-25-18/h6-9,15H,4-5,10-12,21H2,1-3H3,(H,22,28)(H,23,24,25)
InChIKeyDDRASYXLBAHIFG-UHFFFAOYSA-N
XLogP2.30
TPSA117.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-propanoylpiperidine-2-carboxamide
CID 120566427
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(furan-2-carbonyl)piperidine-2-carboxamide
CID 120566639
1-(3,3-dimethylbutanoyl)-N-phenylpyrrolidine-2-carboxamide
CID 134005373
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-benzylpiperidine-2-carboxamide
CID 120566843
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]bicyclo[3.1.0]hexane-6-carboxamide
CID 120566495
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]oxane-2-carboxamide
CID 120566581
2-acetyl-N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 126790205
4-[[1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]-2-methylbenzoic acid
CID 119240410
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-cyclopentylpropanamide;hydrochloride
CID 120566582
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-cycloheptylacetamide;hydrochloride
CID 120566812
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3,3,3-trifluoropropanamide
CID 120566433
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-ethyl-5-oxopyrrolidine-3-carboxamide
CID 120566669

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide (CID 120566139) is N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide is CC(C)(C)CC(=O)N1CCCC1C(=O)Nc1ccc(-c2n[nH]c(CN)n2)cc1.
What is the InChIKey of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide?
The InChIKey is DDRASYXLBAHIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O2/c1-20(2,3)11-17(27)26-10-4-5-15(26)19(28)22-14-8-6-13(7-9-14)18-23-16(12-21)24-25-18/h6-9,15H,4-5,10-12,21H2,1-3H3,(H,22,28)(H,23,24,25).
What are the key properties of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide?
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide has a molecular weight of 384.48 g/mol, XLogP of 2.30, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 120566139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).