2-methyl-N-[2-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-1,2,4-triazole-3-carboxamide

C18H13F3N6O — CID 135303198

IUPAC2-methyl-N-[2-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-1,2,4-triazole-3-carboxamide
SMILESCn1ncnc1C(=O)Nc1ccc2cc(-c3ccccc3C(F)(F)F)[nH]c2n1
InChIInChI=1S/C18H13F3N6O/c1-27-16(22-9-23-27)17(28)26-14-7-6-10-8-13(24-15(10)25-14)11-4-2-3-5-12(11)18(19,20)21/h2-9H,1H3,(H2,24,25,26,28)
InChIKeyOTSFANTVAUWGND-UHFFFAOYSA-N
MW386.34 g/mol
LogP3.63
Rot. Bonds3

About 2-methyl-N-[2-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-1,2,4-triazole-3-carboxamide

2-methyl-N-[2-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-1,2,4-triazole-3-carboxamide (PubChem CID 135303198) has the molecular formula C18H13F3N6O and a molecular weight of 386.34 g/mol. Its IUPAC name is 2-methyl-N-[2-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[2-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-1,2,4-triazole-3-carboxamide
PubChem CID135303198
Molecular FormulaC18H13F3N6O
Molecular Weight386.34 g/mol
Exact Mass386.11
IUPAC Name2-methyl-N-[2-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-1,2,4-triazole-3-carboxamide
SMILESCn1ncnc1C(=O)Nc1ccc2cc(-c3ccccc3C(F)(F)F)[nH]c2n1
InChIInChI=1S/C18H13F3N6O/c1-27-16(22-9-23-27)17(28)26-14-7-6-10-8-13(24-15(10)25-14)11-4-2-3-5-12(11)18(19,20)21/h2-9H,1H3,(H2,24,25,26,28)
InChIKeyOTSFANTVAUWGND-UHFFFAOYSA-N
XLogP3.63
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.34
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 2-methyl-N-[2-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-1,2,4-triazole-3-carboxamide (CID 135303198) is 2-methyl-N-[2-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 2-methyl-N-[2-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 2-methyl-N-[2-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-1,2,4-triazole-3-carboxamide is Cn1ncnc1C(=O)Nc1ccc2cc(-c3ccccc3C(F)(F)F)[nH]c2n1.
What is the InChIKey of 2-methyl-N-[2-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-1,2,4-triazole-3-carboxamide?
The InChIKey is OTSFANTVAUWGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N6O/c1-27-16(22-9-23-27)17(28)26-14-7-6-10-8-13(24-15(10)25-14)11-4-2-3-5-12(11)18(19,20)21/h2-9H,1H3,(H2,24,25,26,28).
What are the key properties of 2-methyl-N-[2-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-1,2,4-triazole-3-carboxamide?
2-methyl-N-[2-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-1,2,4-triazole-3-carboxamide has a molecular weight of 386.34 g/mol, XLogP of 3.63, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 135303198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).