N-[4-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]pyridine-2-carboxamide

C25H20F2N8O3 — CID 53328731

IUPACN-[4-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]pyridine-2-carboxamide
SMILESO=C(Nc1ccc(-n2cnn(CC(O)(Cn3cncn3)c3ccc(F)cc3F)c2=O)cc1)c1ccccn1
InChIInChI=1S/C25H20F2N8O3/c26-17-4-9-20(21(27)11-17)25(38,12-33-15-28-14-30-33)13-35-24(37)34(16-31-35)19-7-5-18(6-8-19)32-23(36)22-3-1-2-10-29-22/h1-11,14-16,38H,12-13H2,(H,32,36)
InChIKeyLVLOMZODJXJRCL-UHFFFAOYSA-N
MW518.48 g/mol
LogP2.14
Rot. Bonds8

About N-[4-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]pyridine-2-carboxamide

N-[4-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]pyridine-2-carboxamide (PubChem CID 53328731) has the molecular formula C25H20F2N8O3 and a molecular weight of 518.48 g/mol. Its IUPAC name is N-[4-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]pyridine-2-carboxamide
PubChem CID53328731
Molecular FormulaC25H20F2N8O3
Molecular Weight518.48 g/mol
Exact Mass518.16
IUPAC NameN-[4-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]pyridine-2-carboxamide
SMILESO=C(Nc1ccc(-n2cnn(CC(O)(Cn3cncn3)c3ccc(F)cc3F)c2=O)cc1)c1ccccn1
InChIInChI=1S/C25H20F2N8O3/c26-17-4-9-20(21(27)11-17)25(38,12-33-15-28-14-30-33)13-35-24(37)34(16-31-35)19-7-5-18(6-8-19)32-23(36)22-3-1-2-10-29-22/h1-11,14-16,38H,12-13H2,(H,32,36)
InChIKeyLVLOMZODJXJRCL-UHFFFAOYSA-N
XLogP2.14
TPSA132.75 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.48
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]pyridine-2-carboxamide?
The IUPAC name of N-[4-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]pyridine-2-carboxamide (CID 53328731) is N-[4-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[4-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]pyridine-2-carboxamide?
The canonical SMILES for N-[4-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]pyridine-2-carboxamide is O=C(Nc1ccc(-n2cnn(CC(O)(Cn3cncn3)c3ccc(F)cc3F)c2=O)cc1)c1ccccn1.
What is the InChIKey of N-[4-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]pyridine-2-carboxamide?
The InChIKey is LVLOMZODJXJRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N8O3/c26-17-4-9-20(21(27)11-17)25(38,12-33-15-28-14-30-33)13-35-24(37)34(16-31-35)19-7-5-18(6-8-19)32-23(36)22-3-1-2-10-29-22/h1-11,14-16,38H,12-13H2,(H,32,36).
What are the key properties of N-[4-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]pyridine-2-carboxamide?
N-[4-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]pyridine-2-carboxamide has a molecular weight of 518.48 g/mol, XLogP of 2.14, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 53328731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).