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

C20H17F3N6O — CID 135296647

IUPACN-[2-[5-ethyl-2-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide
SMILESCCc1ccc(C(F)(F)F)c(-c2cc3cnc(NC(=O)c4ncnn4C)cc3[nH]2)c1
InChIInChI=1S/C20H17F3N6O/c1-3-11-4-5-14(20(21,22)23)13(6-11)16-7-12-9-24-17(8-15(12)27-16)28-19(30)18-25-10-26-29(18)2/h4-10,27H,3H2,1-2H3,(H,24,28,30)
InChIKeyMHDHGGFNJOHIFJ-UHFFFAOYSA-N
MW414.39 g/mol
LogP4.19
Rot. Bonds4

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

N-[2-[5-ethyl-2-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide (PubChem CID 135296647) has the molecular formula C20H17F3N6O and a molecular weight of 414.39 g/mol. Its IUPAC name is N-[2-[5-ethyl-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-ethyl-2-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide
PubChem CID135296647
Molecular FormulaC20H17F3N6O
Molecular Weight414.39 g/mol
Exact Mass414.14
IUPAC NameN-[2-[5-ethyl-2-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide
SMILESCCc1ccc(C(F)(F)F)c(-c2cc3cnc(NC(=O)c4ncnn4C)cc3[nH]2)c1
InChIInChI=1S/C20H17F3N6O/c1-3-11-4-5-14(20(21,22)23)13(6-11)16-7-12-9-24-17(8-15(12)27-16)28-19(30)18-25-10-26-29(18)2/h4-10,27H,3H2,1-2H3,(H,24,28,30)
InChIKeyMHDHGGFNJOHIFJ-UHFFFAOYSA-N
XLogP4.19
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-ethyl-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-ethyl-2-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide (CID 135296647) is N-[2-[5-ethyl-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-ethyl-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-ethyl-2-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide is CCc1ccc(C(F)(F)F)c(-c2cc3cnc(NC(=O)c4ncnn4C)cc3[nH]2)c1.
What is the InChIKey of N-[2-[5-ethyl-2-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide?
The InChIKey is MHDHGGFNJOHIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N6O/c1-3-11-4-5-14(20(21,22)23)13(6-11)16-7-12-9-24-17(8-15(12)27-16)28-19(30)18-25-10-26-29(18)2/h4-10,27H,3H2,1-2H3,(H,24,28,30).
What are the key properties of N-[2-[5-ethyl-2-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide?
N-[2-[5-ethyl-2-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide has a molecular weight of 414.39 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-ethyl-2-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 135296647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).