N-[2-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide

C17H11F5N6O — CID 58074763

IUPACN-[2-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
SMILESO=C(NCCc1nc2cc(F)c(F)cc2[nH]1)c1cccn2c(C(F)(F)F)nnc12
InChIInChI=1S/C17H11F5N6O/c18-9-6-11-12(7-10(9)19)25-13(24-11)3-4-23-15(29)8-2-1-5-28-14(8)26-27-16(28)17(20,21)22/h1-2,5-7H,3-4H2,(H,23,29)(H,24,25)
InChIKeyPGOCMICWLCMQKA-UHFFFAOYSA-N
MW410.31 g/mol
LogP2.88
Rot. Bonds4

About N-[2-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide

N-[2-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide (PubChem CID 58074763) has the molecular formula C17H11F5N6O and a molecular weight of 410.31 g/mol. Its IUPAC name is N-[2-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide.

Molecular Properties

Compound NameN-[2-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
PubChem CID58074763
Molecular FormulaC17H11F5N6O
Molecular Weight410.31 g/mol
Exact Mass410.09
IUPAC NameN-[2-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
SMILESO=C(NCCc1nc2cc(F)c(F)cc2[nH]1)c1cccn2c(C(F)(F)F)nnc12
InChIInChI=1S/C17H11F5N6O/c18-9-6-11-12(7-10(9)19)25-13(24-11)3-4-23-15(29)8-2-1-5-28-14(8)26-27-16(28)17(20,21)22/h1-2,5-7H,3-4H2,(H,23,29)(H,24,25)
InChIKeyPGOCMICWLCMQKA-UHFFFAOYSA-N
XLogP2.88
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.31
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide?
The IUPAC name of N-[2-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide (CID 58074763) is N-[2-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide.
What is the SMILES notation for N-[2-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide?
The canonical SMILES for N-[2-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide is O=C(NCCc1nc2cc(F)c(F)cc2[nH]1)c1cccn2c(C(F)(F)F)nnc12.
What is the InChIKey of N-[2-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide?
The InChIKey is PGOCMICWLCMQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F5N6O/c18-9-6-11-12(7-10(9)19)25-13(24-11)3-4-23-15(29)8-2-1-5-28-14(8)26-27-16(28)17(20,21)22/h1-2,5-7H,3-4H2,(H,23,29)(H,24,25).
What are the key properties of N-[2-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide?
N-[2-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide has a molecular weight of 410.31 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide is sourced from PubChem (CID 58074763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).