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

C19H16F2N6O — CID 135303184

IUPACN-[2-[2-(difluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-ethyl-1,2,4-triazole-3-carboxamide
SMILESCCn1ncnc1C(=O)Nc1ccc2cc(-c3ccccc3C(F)F)[nH]c2n1
InChIInChI=1S/C19H16F2N6O/c1-2-27-18(22-10-23-27)19(28)26-15-8-7-11-9-14(24-17(11)25-15)12-5-3-4-6-13(12)16(20)21/h3-10,16H,2H2,1H3,(H2,24,25,26,28)
InChIKeyKXCYHHBOTCOIAK-UHFFFAOYSA-N
MW382.37 g/mol
LogP4.03
Rot. Bonds5

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

N-[2-[2-(difluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-ethyl-1,2,4-triazole-3-carboxamide (PubChem CID 135303184) has the molecular formula C19H16F2N6O and a molecular weight of 382.37 g/mol. Its IUPAC name is N-[2-[2-(difluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-ethyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(difluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-ethyl-1,2,4-triazole-3-carboxamide
PubChem CID135303184
Molecular FormulaC19H16F2N6O
Molecular Weight382.37 g/mol
Exact Mass382.14
IUPAC NameN-[2-[2-(difluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-ethyl-1,2,4-triazole-3-carboxamide
SMILESCCn1ncnc1C(=O)Nc1ccc2cc(-c3ccccc3C(F)F)[nH]c2n1
InChIInChI=1S/C19H16F2N6O/c1-2-27-18(22-10-23-27)19(28)26-15-8-7-11-9-14(24-17(11)25-15)12-5-3-4-6-13(12)16(20)21/h3-10,16H,2H2,1H3,(H2,24,25,26,28)
InChIKeyKXCYHHBOTCOIAK-UHFFFAOYSA-N
XLogP4.03
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 54.03
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-ethyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[2-[2-(difluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-ethyl-1,2,4-triazole-3-carboxamide (CID 135303184) is N-[2-[2-(difluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-ethyl-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-ethyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[2-[2-(difluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-ethyl-1,2,4-triazole-3-carboxamide is CCn1ncnc1C(=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-ethyl-1,2,4-triazole-3-carboxamide?
The InChIKey is KXCYHHBOTCOIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N6O/c1-2-27-18(22-10-23-27)19(28)26-15-8-7-11-9-14(24-17(11)25-15)12-5-3-4-6-13(12)16(20)21/h3-10,16H,2H2,1H3,(H2,24,25,26,28).
What are the key properties of N-[2-[2-(difluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-ethyl-1,2,4-triazole-3-carboxamide?
N-[2-[2-(difluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-ethyl-1,2,4-triazole-3-carboxamide has a molecular weight of 382.37 g/mol, XLogP of 4.03, 5 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-ethyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 135303184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).