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

C18H12F4N6O — CID 135303202

IUPACN-[2-[3-fluoro-2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide
SMILESCn1ncnc1C(=O)Nc1ccc2cc(-c3cccc(F)c3C(F)(F)F)[nH]c2n1
InChIInChI=1S/C18H12F4N6O/c1-28-16(23-8-24-28)17(29)27-13-6-5-9-7-12(25-15(9)26-13)10-3-2-4-11(19)14(10)18(20,21)22/h2-8H,1H3,(H2,25,26,27,29)
InChIKeyPLQPJHGCJODZOB-UHFFFAOYSA-N
MW404.33 g/mol
LogP3.77
Rot. Bonds3

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

N-[2-[3-fluoro-2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide (PubChem CID 135303202) has the molecular formula C18H12F4N6O and a molecular weight of 404.33 g/mol. Its IUPAC name is N-[2-[3-fluoro-2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[3-fluoro-2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide
PubChem CID135303202
Molecular FormulaC18H12F4N6O
Molecular Weight404.33 g/mol
Exact Mass404.10
IUPAC NameN-[2-[3-fluoro-2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide
SMILESCn1ncnc1C(=O)Nc1ccc2cc(-c3cccc(F)c3C(F)(F)F)[nH]c2n1
InChIInChI=1S/C18H12F4N6O/c1-28-16(23-8-24-28)17(29)27-13-6-5-9-7-12(25-15(9)26-13)10-3-2-4-11(19)14(10)18(20,21)22/h2-8H,1H3,(H2,25,26,27,29)
InChIKeyPLQPJHGCJODZOB-UHFFFAOYSA-N
XLogP3.77
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.33
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-fluoro-2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[2-[3-fluoro-2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide (CID 135303202) is N-[2-[3-fluoro-2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[2-[3-fluoro-2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[2-[3-fluoro-2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide is Cn1ncnc1C(=O)Nc1ccc2cc(-c3cccc(F)c3C(F)(F)F)[nH]c2n1.
What is the InChIKey of N-[2-[3-fluoro-2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide?
The InChIKey is PLQPJHGCJODZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F4N6O/c1-28-16(23-8-24-28)17(29)27-13-6-5-9-7-12(25-15(9)26-13)10-3-2-4-11(19)14(10)18(20,21)22/h2-8H,1H3,(H2,25,26,27,29).
What are the key properties of N-[2-[3-fluoro-2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide?
N-[2-[3-fluoro-2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide has a molecular weight of 404.33 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-fluoro-2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 135303202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).