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

C18H13F3N6O — CID 135303164

IUPACN-[2-[2-(difluoromethyl)-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide
SMILESCn1ncnc1C(=O)Nc1ccc2cc(-c3cc(F)ccc3C(F)F)[nH]c2n1
InChIInChI=1S/C18H13F3N6O/c1-27-17(22-8-23-27)18(28)26-14-5-2-9-6-13(24-16(9)25-14)12-7-10(19)3-4-11(12)15(20)21/h2-8,15H,1H3,(H2,24,25,26,28)
InChIKeyDQJMIOPIDJRERO-UHFFFAOYSA-N
MW386.34 g/mol
LogP3.69
Rot. Bonds4

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

N-[2-[2-(difluoromethyl)-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide (PubChem CID 135303164) has the molecular formula C18H13F3N6O and a molecular weight of 386.34 g/mol. Its IUPAC name is N-[2-[2-(difluoromethyl)-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(difluoromethyl)-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide
PubChem CID135303164
Molecular FormulaC18H13F3N6O
Molecular Weight386.34 g/mol
Exact Mass386.11
IUPAC NameN-[2-[2-(difluoromethyl)-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide
SMILESCn1ncnc1C(=O)Nc1ccc2cc(-c3cc(F)ccc3C(F)F)[nH]c2n1
InChIInChI=1S/C18H13F3N6O/c1-27-17(22-8-23-27)18(28)26-14-5-2-9-6-13(24-16(9)25-14)12-7-10(19)3-4-11(12)15(20)21/h2-8,15H,1H3,(H2,24,25,26,28)
InChIKeyDQJMIOPIDJRERO-UHFFFAOYSA-N
XLogP3.69
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.34
LogP ≤ 53.69
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)-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-(difluoromethyl)-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide (CID 135303164) is N-[2-[2-(difluoromethyl)-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-(difluoromethyl)-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-(difluoromethyl)-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(F)F)[nH]c2n1.
What is the InChIKey of N-[2-[2-(difluoromethyl)-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide?
The InChIKey is DQJMIOPIDJRERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N6O/c1-27-17(22-8-23-27)18(28)26-14-5-2-9-6-13(24-16(9)25-14)12-7-10(19)3-4-11(12)15(20)21/h2-8,15H,1H3,(H2,24,25,26,28).
What are the key properties of N-[2-[2-(difluoromethyl)-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide?
N-[2-[2-(difluoromethyl)-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide has a molecular weight of 386.34 g/mol, XLogP of 3.69, 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)-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 135303164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).