N-[2-(2-cyano-5-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide

C18H12FN7O — CID 135303159

IUPACN-[2-(2-cyano-5-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide
SMILESCn1ncnc1C(=O)Nc1ccc2cc(-c3cc(F)ccc3C#N)[nH]c2n1
InChIInChI=1S/C18H12FN7O/c1-26-17(21-9-22-26)18(27)25-15-5-3-10-6-14(23-16(10)24-15)13-7-12(19)4-2-11(13)8-20/h2-7,9H,1H3,(H2,23,24,25,27)
InChIKeyKVNGBLSMTRAJAK-UHFFFAOYSA-N
MW361.34 g/mol
LogP2.62
Rot. Bonds3

About N-[2-(2-cyano-5-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide

N-[2-(2-cyano-5-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide (PubChem CID 135303159) has the molecular formula C18H12FN7O and a molecular weight of 361.34 g/mol. Its IUPAC name is N-[2-(2-cyano-5-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(2-cyano-5-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide
PubChem CID135303159
Molecular FormulaC18H12FN7O
Molecular Weight361.34 g/mol
Exact Mass361.11
IUPAC NameN-[2-(2-cyano-5-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide
SMILESCn1ncnc1C(=O)Nc1ccc2cc(-c3cc(F)ccc3C#N)[nH]c2n1
InChIInChI=1S/C18H12FN7O/c1-26-17(21-9-22-26)18(27)25-15-5-3-10-6-14(23-16(10)24-15)13-7-12(19)4-2-11(13)8-20/h2-7,9H,1H3,(H2,23,24,25,27)
InChIKeyKVNGBLSMTRAJAK-UHFFFAOYSA-N
XLogP2.62
TPSA112.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.34
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-cyano-5-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[2-(2-cyano-5-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide (CID 135303159) is N-[2-(2-cyano-5-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[2-(2-cyano-5-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[2-(2-cyano-5-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide is Cn1ncnc1C(=O)Nc1ccc2cc(-c3cc(F)ccc3C#N)[nH]c2n1.
What is the InChIKey of N-[2-(2-cyano-5-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide?
The InChIKey is KVNGBLSMTRAJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FN7O/c1-26-17(21-9-22-26)18(27)25-15-5-3-10-6-14(23-16(10)24-15)13-7-12(19)4-2-11(13)8-20/h2-7,9H,1H3,(H2,23,24,25,27).
What are the key properties of N-[2-(2-cyano-5-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide?
N-[2-(2-cyano-5-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide has a molecular weight of 361.34 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-cyano-5-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 135303159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).