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

C18H13ClF2N6O — CID 135296655

IUPACN-[3-chloro-2-[2-(difluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide
SMILESCn1ncnc1C(=O)Nc1cc2[nH]c(-c3ccccc3C(F)F)c(Cl)c2cn1
InChIInChI=1S/C18H13ClF2N6O/c1-27-17(23-8-24-27)18(28)26-13-6-12-11(7-22-13)14(19)15(25-12)9-4-2-3-5-10(9)16(20)21/h2-8,16,25H,1H3,(H,22,26,28)
InChIKeyWYLPIKBSZZVFDH-UHFFFAOYSA-N
MW402.79 g/mol
LogP4.20
Rot. Bonds4

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

N-[3-chloro-2-[2-(difluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide (PubChem CID 135296655) has the molecular formula C18H13ClF2N6O and a molecular weight of 402.79 g/mol. Its IUPAC name is N-[3-chloro-2-[2-(difluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-2-[2-(difluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide
PubChem CID135296655
Molecular FormulaC18H13ClF2N6O
Molecular Weight402.79 g/mol
Exact Mass402.08
IUPAC NameN-[3-chloro-2-[2-(difluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide
SMILESCn1ncnc1C(=O)Nc1cc2[nH]c(-c3ccccc3C(F)F)c(Cl)c2cn1
InChIInChI=1S/C18H13ClF2N6O/c1-27-17(23-8-24-27)18(28)26-13-6-12-11(7-22-13)14(19)15(25-12)9-4-2-3-5-10(9)16(20)21/h2-8,16,25H,1H3,(H,22,26,28)
InChIKeyWYLPIKBSZZVFDH-UHFFFAOYSA-N
XLogP4.20
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.79
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-2-[2-(difluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[3-chloro-2-[2-(difluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide (CID 135296655) is N-[3-chloro-2-[2-(difluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[3-chloro-2-[2-(difluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[3-chloro-2-[2-(difluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide is Cn1ncnc1C(=O)Nc1cc2[nH]c(-c3ccccc3C(F)F)c(Cl)c2cn1.
What is the InChIKey of N-[3-chloro-2-[2-(difluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide?
The InChIKey is WYLPIKBSZZVFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF2N6O/c1-27-17(23-8-24-27)18(28)26-13-6-12-11(7-22-13)14(19)15(25-12)9-4-2-3-5-10(9)16(20)21/h2-8,16,25H,1H3,(H,22,26,28).
What are the key properties of N-[3-chloro-2-[2-(difluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide?
N-[3-chloro-2-[2-(difluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide has a molecular weight of 402.79 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-2-[2-(difluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 135296655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).