2-[3-cyano-6-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-2-pyridinyl]-N-[[3-(1,2,4-triazol-1-yl)-2-pyridinyl]methyl]acetamide

C23H19F2N9O2 — CID 10435712

IUPAC2-[3-cyano-6-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-2-pyridinyl]-N-[[3-(1,2,4-triazol-1-yl)-2-pyridinyl]methyl]acetamide
SMILESN#Cc1cc/c(=N\CC(F)(F)c2ccccn2)n(O)c1CC(=O)NCc1ncccc1-n1cncn1
InChIInChI=1S/C23H19F2N9O2/c24-23(25,20-5-1-2-8-29-20)13-31-21-7-6-16(11-26)19(34(21)36)10-22(35)30-12-17-18(4-3-9-28-17)33-15-27-14-32-33/h1-9,14-15,36H,10,12-13H2,(H,30,35)/b31-21+
InChIKeyBMKFKFXXYKFFSM-NJZRLIGZSA-N
MW491.46 g/mol
LogP1.52
Rot. Bonds8

About 2-[3-cyano-6-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-2-pyridinyl]-N-[[3-(1,2,4-triazol-1-yl)-2-pyridinyl]methyl]acetamide

2-[3-cyano-6-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-2-pyridinyl]-N-[[3-(1,2,4-triazol-1-yl)-2-pyridinyl]methyl]acetamide (PubChem CID 10435712) has the molecular formula C23H19F2N9O2 and a molecular weight of 491.46 g/mol. Its IUPAC name is 2-[3-cyano-6-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-2-pyridinyl]-N-[[3-(1,2,4-triazol-1-yl)-2-pyridinyl]methyl]acetamide.

Molecular Properties

Compound Name2-[3-cyano-6-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-2-pyridinyl]-N-[[3-(1,2,4-triazol-1-yl)-2-pyridinyl]methyl]acetamide
PubChem CID10435712
Molecular FormulaC23H19F2N9O2
Molecular Weight491.46 g/mol
Exact Mass491.16
IUPAC Name2-[3-cyano-6-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-2-pyridinyl]-N-[[3-(1,2,4-triazol-1-yl)-2-pyridinyl]methyl]acetamide
SMILESN#Cc1cc/c(=N\CC(F)(F)c2ccccn2)n(O)c1CC(=O)NCc1ncccc1-n1cncn1
InChIInChI=1S/C23H19F2N9O2/c24-23(25,20-5-1-2-8-29-20)13-31-21-7-6-16(11-26)19(34(21)36)10-22(35)30-12-17-18(4-3-9-28-17)33-15-27-14-32-33/h1-9,14-15,36H,10,12-13H2,(H,30,35)/b31-21+
InChIKeyBMKFKFXXYKFFSM-NJZRLIGZSA-N
XLogP1.52
TPSA146.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.46
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-6-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-2-pyridinyl]-N-[[3-(1,2,4-triazol-1-yl)-2-pyridinyl]methyl]acetamide?
The IUPAC name of 2-[3-cyano-6-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-2-pyridinyl]-N-[[3-(1,2,4-triazol-1-yl)-2-pyridinyl]methyl]acetamide (CID 10435712) is 2-[3-cyano-6-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-2-pyridinyl]-N-[[3-(1,2,4-triazol-1-yl)-2-pyridinyl]methyl]acetamide.
What is the SMILES notation for 2-[3-cyano-6-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-2-pyridinyl]-N-[[3-(1,2,4-triazol-1-yl)-2-pyridinyl]methyl]acetamide?
The canonical SMILES for 2-[3-cyano-6-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-2-pyridinyl]-N-[[3-(1,2,4-triazol-1-yl)-2-pyridinyl]methyl]acetamide is N#Cc1cc/c(=N\CC(F)(F)c2ccccn2)n(O)c1CC(=O)NCc1ncccc1-n1cncn1.
What is the InChIKey of 2-[3-cyano-6-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-2-pyridinyl]-N-[[3-(1,2,4-triazol-1-yl)-2-pyridinyl]methyl]acetamide?
The InChIKey is BMKFKFXXYKFFSM-NJZRLIGZSA-N. The full InChI is InChI=1S/C23H19F2N9O2/c24-23(25,20-5-1-2-8-29-20)13-31-21-7-6-16(11-26)19(34(21)36)10-22(35)30-12-17-18(4-3-9-28-17)33-15-27-14-32-33/h1-9,14-15,36H,10,12-13H2,(H,30,35)/b31-21+.
What are the key properties of 2-[3-cyano-6-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-2-pyridinyl]-N-[[3-(1,2,4-triazol-1-yl)-2-pyridinyl]methyl]acetamide?
2-[3-cyano-6-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-2-pyridinyl]-N-[[3-(1,2,4-triazol-1-yl)-2-pyridinyl]methyl]acetamide has a molecular weight of 491.46 g/mol, XLogP of 1.52, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-6-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-2-pyridinyl]-N-[[3-(1,2,4-triazol-1-yl)-2-pyridinyl]methyl]acetamide is sourced from PubChem (CID 10435712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).