2-(azetidin-1-yl)-5-[3-(2,3-difluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-N-(4-fluorophenyl)pyridine-3-carboxamide

C27H19F3N6O — CID 138736054

IUPAC2-(azetidin-1-yl)-5-[3-(2,3-difluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-N-(4-fluorophenyl)pyridine-3-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1cc(-c2cccn3c(-c4cccc(F)c4F)nnc23)cnc1N1CCC1
InChIInChI=1S/C27H19F3N6O/c28-17-7-9-18(10-8-17)32-27(37)21-14-16(15-31-24(21)35-11-3-12-35)19-5-2-13-36-25(19)33-34-26(36)20-4-1-6-22(29)23(20)30/h1-2,4-10,13-15H,3,11-12H2,(H,32,37)
InChIKeyKZEFVZYXALKIBQ-UHFFFAOYSA-N
MW500.48 g/mol
LogP5.34
Rot. Bonds5

About 2-(azetidin-1-yl)-5-[3-(2,3-difluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-N-(4-fluorophenyl)pyridine-3-carboxamide

2-(azetidin-1-yl)-5-[3-(2,3-difluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-N-(4-fluorophenyl)pyridine-3-carboxamide (PubChem CID 138736054) has the molecular formula C27H19F3N6O and a molecular weight of 500.48 g/mol. Its IUPAC name is 2-(azetidin-1-yl)-5-[3-(2,3-difluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-N-(4-fluorophenyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(azetidin-1-yl)-5-[3-(2,3-difluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-N-(4-fluorophenyl)pyridine-3-carboxamide
PubChem CID138736054
Molecular FormulaC27H19F3N6O
Molecular Weight500.48 g/mol
Exact Mass500.16
IUPAC Name2-(azetidin-1-yl)-5-[3-(2,3-difluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-N-(4-fluorophenyl)pyridine-3-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1cc(-c2cccn3c(-c4cccc(F)c4F)nnc23)cnc1N1CCC1
InChIInChI=1S/C27H19F3N6O/c28-17-7-9-18(10-8-17)32-27(37)21-14-16(15-31-24(21)35-11-3-12-35)19-5-2-13-36-25(19)33-34-26(36)20-4-1-6-22(29)23(20)30/h1-2,4-10,13-15H,3,11-12H2,(H,32,37)
InChIKeyKZEFVZYXALKIBQ-UHFFFAOYSA-N
XLogP5.34
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.48
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(azetidin-1-yl)-5-[3-(2,3-difluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-N-(4-fluorophenyl)pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-1-yl)-5-[3-(2,3-difluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-N-(4-fluorophenyl)pyridine-3-carboxamide?
The IUPAC name of 2-(azetidin-1-yl)-5-[3-(2,3-difluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-N-(4-fluorophenyl)pyridine-3-carboxamide (CID 138736054) is 2-(azetidin-1-yl)-5-[3-(2,3-difluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-N-(4-fluorophenyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-(azetidin-1-yl)-5-[3-(2,3-difluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-N-(4-fluorophenyl)pyridine-3-carboxamide?
The canonical SMILES for 2-(azetidin-1-yl)-5-[3-(2,3-difluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-N-(4-fluorophenyl)pyridine-3-carboxamide is O=C(Nc1ccc(F)cc1)c1cc(-c2cccn3c(-c4cccc(F)c4F)nnc23)cnc1N1CCC1.
What is the InChIKey of 2-(azetidin-1-yl)-5-[3-(2,3-difluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-N-(4-fluorophenyl)pyridine-3-carboxamide?
The InChIKey is KZEFVZYXALKIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F3N6O/c28-17-7-9-18(10-8-17)32-27(37)21-14-16(15-31-24(21)35-11-3-12-35)19-5-2-13-36-25(19)33-34-26(36)20-4-1-6-22(29)23(20)30/h1-2,4-10,13-15H,3,11-12H2,(H,32,37).
What are the key properties of 2-(azetidin-1-yl)-5-[3-(2,3-difluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-N-(4-fluorophenyl)pyridine-3-carboxamide?
2-(azetidin-1-yl)-5-[3-(2,3-difluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-N-(4-fluorophenyl)pyridine-3-carboxamide has a molecular weight of 500.48 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-1-yl)-5-[3-(2,3-difluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-N-(4-fluorophenyl)pyridine-3-carboxamide is sourced from PubChem (CID 138736054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).