1-(2-fluorophenyl)-2,5-dimethyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrole-3-carboxamide

C20H18FN5O — CID 46531688

IUPAC1-(2-fluorophenyl)-2,5-dimethyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCc2nnc3ccccn23)c(C)n1-c1ccccc1F
InChIInChI=1S/C20H18FN5O/c1-13-11-15(14(2)26(13)17-8-4-3-7-16(17)21)20(27)22-12-19-24-23-18-9-5-6-10-25(18)19/h3-11H,12H2,1-2H3,(H,22,27)
InChIKeyAQOZQBBNTYCZAI-UHFFFAOYSA-N
MW363.40 g/mol
LogP3.21
Rot. Bonds4

About 1-(2-fluorophenyl)-2,5-dimethyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrole-3-carboxamide

1-(2-fluorophenyl)-2,5-dimethyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrole-3-carboxamide (PubChem CID 46531688) has the molecular formula C20H18FN5O and a molecular weight of 363.40 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-2,5-dimethyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-(2-fluorophenyl)-2,5-dimethyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrole-3-carboxamide
PubChem CID46531688
Molecular FormulaC20H18FN5O
Molecular Weight363.40 g/mol
Exact Mass363.15
IUPAC Name1-(2-fluorophenyl)-2,5-dimethyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCc2nnc3ccccn23)c(C)n1-c1ccccc1F
InChIInChI=1S/C20H18FN5O/c1-13-11-15(14(2)26(13)17-8-4-3-7-16(17)21)20(27)22-12-19-24-23-18-9-5-6-10-25(18)19/h3-11H,12H2,1-2H3,(H,22,27)
InChIKeyAQOZQBBNTYCZAI-UHFFFAOYSA-N
XLogP3.21
TPSA64.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-4-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzamide
CID 79781563
2-fluoro-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzamide
CID 9021173
1-(furan-2-ylmethyl)-2,5-dimethyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrole-3-carboxamide
CID 32966425
2-bromo-6-fluoro-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzamide
CID 115678518
N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzamide
CID 9020998
1-(2-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxamide
CID 46532183
2-methylsulfonyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzamide
CID 31307812
2,5-dimethyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide
CID 24535728
4-chloro-2-(2-oxopyrrolidin-1-yl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzamide
CID 55414270
5-methyl-2-phenyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)triazole-4-carboxamide
CID 8834493
2-(tetrazol-1-yl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzamide
CID 46541136
6-fluoro-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyridine-2-carboxamide
CID 115497637

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-2,5-dimethyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrole-3-carboxamide?
The IUPAC name of 1-(2-fluorophenyl)-2,5-dimethyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrole-3-carboxamide (CID 46531688) is 1-(2-fluorophenyl)-2,5-dimethyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrole-3-carboxamide.
What is the SMILES notation for 1-(2-fluorophenyl)-2,5-dimethyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrole-3-carboxamide?
The canonical SMILES for 1-(2-fluorophenyl)-2,5-dimethyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrole-3-carboxamide is Cc1cc(C(=O)NCc2nnc3ccccn23)c(C)n1-c1ccccc1F.
What is the InChIKey of 1-(2-fluorophenyl)-2,5-dimethyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrole-3-carboxamide?
The InChIKey is AQOZQBBNTYCZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O/c1-13-11-15(14(2)26(13)17-8-4-3-7-16(17)21)20(27)22-12-19-24-23-18-9-5-6-10-25(18)19/h3-11H,12H2,1-2H3,(H,22,27).
What are the key properties of 1-(2-fluorophenyl)-2,5-dimethyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrole-3-carboxamide?
1-(2-fluorophenyl)-2,5-dimethyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrole-3-carboxamide has a molecular weight of 363.40 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-2,5-dimethyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrole-3-carboxamide is sourced from PubChem (CID 46531688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).