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

C20H17F3N6O — CID 135289786

IUPACN-[[2-[5-ethyl-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-1H-1,2,4-triazole-5-carboxamide
SMILESCCc1ccc(C(F)(F)F)c(-c2cc3cccnc3n2CNC(=O)c2ncn[nH]2)c1
InChIInChI=1S/C20H17F3N6O/c1-2-12-5-6-15(20(21,22)23)14(8-12)16-9-13-4-3-7-24-18(13)29(16)11-26-19(30)17-25-10-27-28-17/h3-10H,2,11H2,1H3,(H,26,30)(H,25,27,28)
InChIKeyPSEQXWHHDRJVDW-UHFFFAOYSA-N
MW414.39 g/mol
LogP3.79
Rot. Bonds5

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

N-[[2-[5-ethyl-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 135289786) 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]pyrrolo[2,3-b]pyridin-1-yl]methyl]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound NameN-[[2-[5-ethyl-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-1H-1,2,4-triazole-5-carboxamide
PubChem CID135289786
Molecular FormulaC20H17F3N6O
Molecular Weight414.39 g/mol
Exact Mass414.14
IUPAC NameN-[[2-[5-ethyl-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-1H-1,2,4-triazole-5-carboxamide
SMILESCCc1ccc(C(F)(F)F)c(-c2cc3cccnc3n2CNC(=O)c2ncn[nH]2)c1
InChIInChI=1S/C20H17F3N6O/c1-2-12-5-6-15(20(21,22)23)14(8-12)16-9-13-4-3-7-24-18(13)29(16)11-26-19(30)17-25-10-27-28-17/h3-10H,2,11H2,1H3,(H,26,30)(H,25,27,28)
InChIKeyPSEQXWHHDRJVDW-UHFFFAOYSA-N
XLogP3.79
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 53.79
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]pyrrolo[2,3-b]pyridin-1-yl]methyl]-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of N-[[2-[5-ethyl-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-1H-1,2,4-triazole-5-carboxamide (CID 135289786) is N-[[2-[5-ethyl-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for N-[[2-[5-ethyl-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for N-[[2-[5-ethyl-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-1H-1,2,4-triazole-5-carboxamide is CCc1ccc(C(F)(F)F)c(-c2cc3cccnc3n2CNC(=O)c2ncn[nH]2)c1.
What is the InChIKey of N-[[2-[5-ethyl-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is PSEQXWHHDRJVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N6O/c1-2-12-5-6-15(20(21,22)23)14(8-12)16-9-13-4-3-7-24-18(13)29(16)11-26-19(30)17-25-10-27-28-17/h3-10H,2,11H2,1H3,(H,26,30)(H,25,27,28).
What are the key properties of N-[[2-[5-ethyl-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-1H-1,2,4-triazole-5-carboxamide?
N-[[2-[5-ethyl-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 414.39 g/mol, XLogP of 3.79, 5 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]pyrrolo[2,3-b]pyridin-1-yl]methyl]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 135289786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).