N-[(5-chloro-3-pyridinyl)methyl]-2-[3-cyano-6-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-2-pyridinyl]acetamide

C21H17ClF2N6O2 — CID 24765163

IUPACN-[(5-chloro-3-pyridinyl)methyl]-2-[3-cyano-6-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-2-pyridinyl]acetamide
SMILESN#Cc1cc/c(=N\CC(F)(F)c2ccccn2)n(O)c1CC(=O)NCc1cncc(Cl)c1
InChIInChI=1S/C21H17ClF2N6O2/c22-16-7-14(10-26-12-16)11-28-20(31)8-17-15(9-25)4-5-19(30(17)32)29-13-21(23,24)18-3-1-2-6-27-18/h1-7,10,12,32H,8,11,13H2,(H,28,31)/b29-19+
InChIKeyWWGQJPOQWCOVJN-VUTHCHCSSA-N
MW458.86 g/mol
LogP2.59
Rot. Bonds7

About N-[(5-chloro-3-pyridinyl)methyl]-2-[3-cyano-6-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-2-pyridinyl]acetamide

N-[(5-chloro-3-pyridinyl)methyl]-2-[3-cyano-6-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-2-pyridinyl]acetamide (PubChem CID 24765163) has the molecular formula C21H17ClF2N6O2 and a molecular weight of 458.86 g/mol. Its IUPAC name is N-[(5-chloro-3-pyridinyl)methyl]-2-[3-cyano-6-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[(5-chloro-3-pyridinyl)methyl]-2-[3-cyano-6-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-2-pyridinyl]acetamide
PubChem CID24765163
Molecular FormulaC21H17ClF2N6O2
Molecular Weight458.86 g/mol
Exact Mass458.11
IUPAC NameN-[(5-chloro-3-pyridinyl)methyl]-2-[3-cyano-6-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-2-pyridinyl]acetamide
SMILESN#Cc1cc/c(=N\CC(F)(F)c2ccccn2)n(O)c1CC(=O)NCc1cncc(Cl)c1
InChIInChI=1S/C21H17ClF2N6O2/c22-16-7-14(10-26-12-16)11-28-20(31)8-17-15(9-25)4-5-19(30(17)32)29-13-21(23,24)18-3-1-2-6-27-18/h1-7,10,12,32H,8,11,13H2,(H,28,31)/b29-19+
InChIKeyWWGQJPOQWCOVJN-VUTHCHCSSA-N
XLogP2.59
TPSA116.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.86
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 N-[(5-chloro-3-pyridinyl)methyl]-2-[3-cyano-6-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-2-pyridinyl]acetamide?
The IUPAC name of N-[(5-chloro-3-pyridinyl)methyl]-2-[3-cyano-6-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-2-pyridinyl]acetamide (CID 24765163) is N-[(5-chloro-3-pyridinyl)methyl]-2-[3-cyano-6-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-2-pyridinyl]acetamide.
What is the SMILES notation for N-[(5-chloro-3-pyridinyl)methyl]-2-[3-cyano-6-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-2-pyridinyl]acetamide?
The canonical SMILES for N-[(5-chloro-3-pyridinyl)methyl]-2-[3-cyano-6-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-2-pyridinyl]acetamide is N#Cc1cc/c(=N\CC(F)(F)c2ccccn2)n(O)c1CC(=O)NCc1cncc(Cl)c1.
What is the InChIKey of N-[(5-chloro-3-pyridinyl)methyl]-2-[3-cyano-6-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-2-pyridinyl]acetamide?
The InChIKey is WWGQJPOQWCOVJN-VUTHCHCSSA-N. The full InChI is InChI=1S/C21H17ClF2N6O2/c22-16-7-14(10-26-12-16)11-28-20(31)8-17-15(9-25)4-5-19(30(17)32)29-13-21(23,24)18-3-1-2-6-27-18/h1-7,10,12,32H,8,11,13H2,(H,28,31)/b29-19+.
What are the key properties of N-[(5-chloro-3-pyridinyl)methyl]-2-[3-cyano-6-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-2-pyridinyl]acetamide?
N-[(5-chloro-3-pyridinyl)methyl]-2-[3-cyano-6-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-2-pyridinyl]acetamide has a molecular weight of 458.86 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-3-pyridinyl)methyl]-2-[3-cyano-6-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-2-pyridinyl]acetamide is sourced from PubChem (CID 24765163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).