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

C18H14F2N6O — CID 135303200

IUPACN-[2-[2-(difluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide
SMILESCn1ncnc1C(=O)Nc1ccc2cc(-c3ccccc3C(F)F)[nH]c2n1
InChIInChI=1S/C18H14F2N6O/c1-26-17(21-9-22-26)18(27)25-14-7-6-10-8-13(23-16(10)24-14)11-4-2-3-5-12(11)15(19)20/h2-9,15H,1H3,(H2,23,24,25,27)
InChIKeyJDYUFTCQQSEXPO-UHFFFAOYSA-N
MW368.35 g/mol
LogP3.55
Rot. Bonds4

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

N-[2-[2-(difluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide (PubChem CID 135303200) has the molecular formula C18H14F2N6O and a molecular weight of 368.35 g/mol. Its IUPAC name is N-[2-[2-(difluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(difluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide
PubChem CID135303200
Molecular FormulaC18H14F2N6O
Molecular Weight368.35 g/mol
Exact Mass368.12
IUPAC NameN-[2-[2-(difluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide
SMILESCn1ncnc1C(=O)Nc1ccc2cc(-c3ccccc3C(F)F)[nH]c2n1
InChIInChI=1S/C18H14F2N6O/c1-26-17(21-9-22-26)18(27)25-14-7-6-10-8-13(23-16(10)24-14)11-4-2-3-5-12(11)15(19)20/h2-9,15H,1H3,(H2,23,24,25,27)
InChIKeyJDYUFTCQQSEXPO-UHFFFAOYSA-N
XLogP3.55
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(difluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[2-[2-(difluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide (CID 135303200) is N-[2-[2-(difluoromethyl)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-[2-(difluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[2-[2-(difluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide is Cn1ncnc1C(=O)Nc1ccc2cc(-c3ccccc3C(F)F)[nH]c2n1.
What is the InChIKey of N-[2-[2-(difluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide?
The InChIKey is JDYUFTCQQSEXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N6O/c1-26-17(21-9-22-26)18(27)25-14-7-6-10-8-13(23-16(10)24-14)11-4-2-3-5-12(11)15(19)20/h2-9,15H,1H3,(H2,23,24,25,27).
What are the key properties of N-[2-[2-(difluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide?
N-[2-[2-(difluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide has a molecular weight of 368.35 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(difluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 135303200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).