2-(3,4-dimethylphenyl)-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrrolidine-1-carboxamide

C22H27N5O2 — CID 102555620

IUPAC2-(3,4-dimethylphenyl)-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrrolidine-1-carboxamide
SMILESCc1ccc(C2CCCN2C(=O)NCCCn2nc3ccccn3c2=O)cc1C
InChIInChI=1S/C22H27N5O2/c1-16-9-10-18(15-17(16)2)19-7-5-13-25(19)21(28)23-11-6-14-27-22(29)26-12-4-3-8-20(26)24-27/h3-4,8-10,12,15,19H,5-7,11,13-14H2,1-2H3,(H,23,28)
InChIKeySNVCGWWAQIIARI-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.05
Rot. Bonds5

About 2-(3,4-dimethylphenyl)-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrrolidine-1-carboxamide

2-(3,4-dimethylphenyl)-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrrolidine-1-carboxamide (PubChem CID 102555620) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrrolidine-1-carboxamide
PubChem CID102555620
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name2-(3,4-dimethylphenyl)-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrrolidine-1-carboxamide
SMILESCc1ccc(C2CCCN2C(=O)NCCCn2nc3ccccn3c2=O)cc1C
InChIInChI=1S/C22H27N5O2/c1-16-9-10-18(15-17(16)2)19-7-5-13-25(19)21(28)23-11-6-14-27-22(29)26-12-4-3-8-20(26)24-27/h3-4,8-10,12,15,19H,5-7,11,13-14H2,1-2H3,(H,23,28)
InChIKeySNVCGWWAQIIARI-UHFFFAOYSA-N
XLogP3.05
TPSA71.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrrolidine-1-carboxamide?
The IUPAC name of 2-(3,4-dimethylphenyl)-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrrolidine-1-carboxamide (CID 102555620) is 2-(3,4-dimethylphenyl)-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for 2-(3,4-dimethylphenyl)-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrrolidine-1-carboxamide?
The canonical SMILES for 2-(3,4-dimethylphenyl)-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrrolidine-1-carboxamide is Cc1ccc(C2CCCN2C(=O)NCCCn2nc3ccccn3c2=O)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenyl)-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrrolidine-1-carboxamide?
The InChIKey is SNVCGWWAQIIARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-16-9-10-18(15-17(16)2)19-7-5-13-25(19)21(28)23-11-6-14-27-22(29)26-12-4-3-8-20(26)24-27/h3-4,8-10,12,15,19H,5-7,11,13-14H2,1-2H3,(H,23,28).
What are the key properties of 2-(3,4-dimethylphenyl)-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrrolidine-1-carboxamide?
2-(3,4-dimethylphenyl)-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrrolidine-1-carboxamide has a molecular weight of 393.49 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 102555620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).