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

C19H12F3N7O — CID 135296637

IUPACN-[2-[5-cyano-2-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide
SMILESCn1ncnc1C(=O)Nc1cc2[nH]c(-c3cc(C#N)ccc3C(F)(F)F)cc2cn1
InChIInChI=1S/C19H12F3N7O/c1-29-17(25-9-26-29)18(30)28-16-6-14-11(8-24-16)5-15(27-14)12-4-10(7-23)2-3-13(12)19(20,21)22/h2-6,8-9,27H,1H3,(H,24,28,30)
InChIKeyOFKUUCCSQCDBNT-UHFFFAOYSA-N
MW411.35 g/mol
LogP3.50
Rot. Bonds3

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

N-[2-[5-cyano-2-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide (PubChem CID 135296637) has the molecular formula C19H12F3N7O and a molecular weight of 411.35 g/mol. Its IUPAC name is N-[2-[5-cyano-2-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[5-cyano-2-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide
PubChem CID135296637
Molecular FormulaC19H12F3N7O
Molecular Weight411.35 g/mol
Exact Mass411.11
IUPAC NameN-[2-[5-cyano-2-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide
SMILESCn1ncnc1C(=O)Nc1cc2[nH]c(-c3cc(C#N)ccc3C(F)(F)F)cc2cn1
InChIInChI=1S/C19H12F3N7O/c1-29-17(25-9-26-29)18(30)28-16-6-14-11(8-24-16)5-15(27-14)12-4-10(7-23)2-3-13(12)19(20,21)22/h2-6,8-9,27H,1H3,(H,24,28,30)
InChIKeyOFKUUCCSQCDBNT-UHFFFAOYSA-N
XLogP3.50
TPSA112.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.35
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-cyano-2-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[2-[5-cyano-2-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide (CID 135296637) is N-[2-[5-cyano-2-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[2-[5-cyano-2-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[2-[5-cyano-2-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide is Cn1ncnc1C(=O)Nc1cc2[nH]c(-c3cc(C#N)ccc3C(F)(F)F)cc2cn1.
What is the InChIKey of N-[2-[5-cyano-2-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide?
The InChIKey is OFKUUCCSQCDBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N7O/c1-29-17(25-9-26-29)18(30)28-16-6-14-11(8-24-16)5-15(27-14)12-4-10(7-23)2-3-13(12)19(20,21)22/h2-6,8-9,27H,1H3,(H,24,28,30).
What are the key properties of N-[2-[5-cyano-2-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide?
N-[2-[5-cyano-2-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide has a molecular weight of 411.35 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-cyano-2-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 135296637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).