N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[6-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-2-pyridinyl]acetamide

C22H22ClF2N5O2 — CID 10027333

IUPACN-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[6-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-2-pyridinyl]acetamide
SMILESNCc1ccc(Cl)cc1CNC(=O)Cc1ccc/c(=N\CC(F)(F)c2ccccn2)n1O
InChIInChI=1S/C22H22ClF2N5O2/c23-17-8-7-15(12-26)16(10-17)13-28-21(31)11-18-4-3-6-20(30(18)32)29-14-22(24,25)19-5-1-2-9-27-19/h1-10,32H,11-14,26H2,(H,28,31)/b29-20+
InChIKeyJGOAFOZBDVHPQP-ZTKZIYFRSA-N
MW461.90 g/mol
LogP2.78
Rot. Bonds8

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

N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[6-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-2-pyridinyl]acetamide (PubChem CID 10027333) has the molecular formula C22H22ClF2N5O2 and a molecular weight of 461.90 g/mol. Its IUPAC name is N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[6-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[6-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-2-pyridinyl]acetamide
PubChem CID10027333
Molecular FormulaC22H22ClF2N5O2
Molecular Weight461.90 g/mol
Exact Mass461.14
IUPAC NameN-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[6-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-2-pyridinyl]acetamide
SMILESNCc1ccc(Cl)cc1CNC(=O)Cc1ccc/c(=N\CC(F)(F)c2ccccn2)n1O
InChIInChI=1S/C22H22ClF2N5O2/c23-17-8-7-15(12-26)16(10-17)13-28-21(31)11-18-4-3-6-20(30(18)32)29-14-22(24,25)19-5-1-2-9-27-19/h1-10,32H,11-14,26H2,(H,28,31)/b29-20+
InChIKeyJGOAFOZBDVHPQP-ZTKZIYFRSA-N
XLogP2.78
TPSA105.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.90
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[6-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-2-pyridinyl]acetamide?
The IUPAC name of N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[6-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-2-pyridinyl]acetamide (CID 10027333) is N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[6-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-2-pyridinyl]acetamide.
What is the SMILES notation for N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[6-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-2-pyridinyl]acetamide?
The canonical SMILES for N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[6-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-2-pyridinyl]acetamide is NCc1ccc(Cl)cc1CNC(=O)Cc1ccc/c(=N\CC(F)(F)c2ccccn2)n1O.
What is the InChIKey of N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[6-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-2-pyridinyl]acetamide?
The InChIKey is JGOAFOZBDVHPQP-ZTKZIYFRSA-N. The full InChI is InChI=1S/C22H22ClF2N5O2/c23-17-8-7-15(12-26)16(10-17)13-28-21(31)11-18-4-3-6-20(30(18)32)29-14-22(24,25)19-5-1-2-9-27-19/h1-10,32H,11-14,26H2,(H,28,31)/b29-20+.
What are the key properties of N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[6-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-2-pyridinyl]acetamide?
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[6-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-2-pyridinyl]acetamide has a molecular weight of 461.90 g/mol, XLogP of 2.78, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[6-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-2-pyridinyl]acetamide is sourced from PubChem (CID 10027333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).