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

C18H12F4N6O — CID 135296645

IUPACN-[2-[5-fluoro-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(F)ccc3C(F)(F)F)cc2cn1
InChIInChI=1S/C18H12F4N6O/c1-28-16(24-8-25-28)17(29)27-15-6-13-9(7-23-15)4-14(26-13)11-5-10(19)2-3-12(11)18(20,21)22/h2-8,26H,1H3,(H,23,27,29)
InChIKeyQJUAFTHRTIGOKP-UHFFFAOYSA-N
MW404.33 g/mol
LogP3.77
Rot. Bonds3

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

N-[2-[5-fluoro-2-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide (PubChem CID 135296645) has the molecular formula C18H12F4N6O and a molecular weight of 404.33 g/mol. Its IUPAC name is N-[2-[5-fluoro-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-fluoro-2-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide
PubChem CID135296645
Molecular FormulaC18H12F4N6O
Molecular Weight404.33 g/mol
Exact Mass404.10
IUPAC NameN-[2-[5-fluoro-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(F)ccc3C(F)(F)F)cc2cn1
InChIInChI=1S/C18H12F4N6O/c1-28-16(24-8-25-28)17(29)27-15-6-13-9(7-23-15)4-14(26-13)11-5-10(19)2-3-12(11)18(20,21)22/h2-8,26H,1H3,(H,23,27,29)
InChIKeyQJUAFTHRTIGOKP-UHFFFAOYSA-N
XLogP3.77
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.33
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-fluoro-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-fluoro-2-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide (CID 135296645) is N-[2-[5-fluoro-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-fluoro-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-fluoro-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(F)ccc3C(F)(F)F)cc2cn1.
What is the InChIKey of N-[2-[5-fluoro-2-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide?
The InChIKey is QJUAFTHRTIGOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F4N6O/c1-28-16(24-8-25-28)17(29)27-15-6-13-9(7-23-15)4-14(26-13)11-5-10(19)2-3-12(11)18(20,21)22/h2-8,26H,1H3,(H,23,27,29).
What are the key properties of N-[2-[5-fluoro-2-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide?
N-[2-[5-fluoro-2-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide has a molecular weight of 404.33 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-fluoro-2-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 135296645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).