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

C22H22ClF2N5O2 — CID 10479448

IUPACN-[[2-(aminomethyl)phenyl]methyl]-2-[3-chloro-6-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-2-pyridinyl]acetamide
SMILESNCc1ccccc1CNC(=O)Cc1c(Cl)cc/c(=N\CC(F)(F)c2ccccn2)n1O
InChIInChI=1S/C22H22ClF2N5O2/c23-17-8-9-20(29-14-22(24,25)19-7-3-4-10-27-19)30(32)18(17)11-21(31)28-13-16-6-2-1-5-15(16)12-26/h1-10,32H,11-14,26H2,(H,28,31)/b29-20+
InChIKeyGUUCRGOEJVCUBX-ZTKZIYFRSA-N
MW461.90 g/mol
LogP2.78
Rot. Bonds8

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

N-[[2-(aminomethyl)phenyl]methyl]-2-[3-chloro-6-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-2-pyridinyl]acetamide (PubChem CID 10479448) has the molecular formula C22H22ClF2N5O2 and a molecular weight of 461.90 g/mol. Its IUPAC name is N-[[2-(aminomethyl)phenyl]methyl]-2-[3-chloro-6-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[[2-(aminomethyl)phenyl]methyl]-2-[3-chloro-6-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-2-pyridinyl]acetamide
PubChem CID10479448
Molecular FormulaC22H22ClF2N5O2
Molecular Weight461.90 g/mol
Exact Mass461.14
IUPAC NameN-[[2-(aminomethyl)phenyl]methyl]-2-[3-chloro-6-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-2-pyridinyl]acetamide
SMILESNCc1ccccc1CNC(=O)Cc1c(Cl)cc/c(=N\CC(F)(F)c2ccccn2)n1O
InChIInChI=1S/C22H22ClF2N5O2/c23-17-8-9-20(29-14-22(24,25)19-7-3-4-10-27-19)30(32)18(17)11-21(31)28-13-16-6-2-1-5-15(16)12-26/h1-10,32H,11-14,26H2,(H,28,31)/b29-20+
InChIKeyGUUCRGOEJVCUBX-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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Related Compounds

2-[3-(2,2-Difluoro-2-pyridin-2-yl-ethylamino)-6-methyl-2-oxo-2H-pyrazin-1-yl]-N-(3-fluoro-4-methyl-pyridin-2-ylmethyl)-acetamide
CID 447221
2-(6-Chloro-3-{[2,2-difluoro-2-(1-oxido-2-pyridinyl)ethyl]amino}-2-oxo-1(2H)-pyrazinyl)-N-[(2-fluorophenyl)methyl]acetamide
CID 656913
2-[6-chloro-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(3-chlorophenyl)methyl]acetamide
CID 9848165
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[6-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-2-pyridinyl]acetamide
CID 10027333
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-2-pyridinyl]acetamide
CID 10074165
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[6-chloro-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]acetamide
CID 10279315
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[3-chloro-6-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-2-pyridinyl]acetamide
CID 11755549
2-[6-Chloro-3-(2,2-difluoro-2-pyridin-2-yl-ethylamino)-2-oxo-2H-pyrazin-1-yl]-N-(3-fluoro-4-methyl-pyridin-2-ylmethyl)-acetamide
CID 11762405
2-[6-chloro-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(3-methylphenyl)methyl]acetamide
CID 18741279
N-(3-Chloro-benzyl)-2-[6-chloro-3-(2,2-difluoro-2-pyridin-2-yl-ethylamino)-2-oxo-2H-pyrazin-1-yl]-acetamide
CID 11317308
2-[6-chloro-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(5-chloro-2-fluorophenyl)methyl]acetamide
CID 44277049
2-[6-chloro-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(2,6-difluorophenyl)methyl]acetamide
CID 44277050

Frequently Asked Questions

What is the IUPAC name of N-[[2-(aminomethyl)phenyl]methyl]-2-[3-chloro-6-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-2-pyridinyl]acetamide?
The IUPAC name of N-[[2-(aminomethyl)phenyl]methyl]-2-[3-chloro-6-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-2-pyridinyl]acetamide (CID 10479448) is N-[[2-(aminomethyl)phenyl]methyl]-2-[3-chloro-6-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-2-pyridinyl]acetamide.
What is the SMILES notation for N-[[2-(aminomethyl)phenyl]methyl]-2-[3-chloro-6-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-2-pyridinyl]acetamide?
The canonical SMILES for N-[[2-(aminomethyl)phenyl]methyl]-2-[3-chloro-6-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-2-pyridinyl]acetamide is NCc1ccccc1CNC(=O)Cc1c(Cl)cc/c(=N\CC(F)(F)c2ccccn2)n1O.
What is the InChIKey of N-[[2-(aminomethyl)phenyl]methyl]-2-[3-chloro-6-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-2-pyridinyl]acetamide?
The InChIKey is GUUCRGOEJVCUBX-ZTKZIYFRSA-N. The full InChI is InChI=1S/C22H22ClF2N5O2/c23-17-8-9-20(29-14-22(24,25)19-7-3-4-10-27-19)30(32)18(17)11-21(31)28-13-16-6-2-1-5-15(16)12-26/h1-10,32H,11-14,26H2,(H,28,31)/b29-20+.
What are the key properties of N-[[2-(aminomethyl)phenyl]methyl]-2-[3-chloro-6-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-2-pyridinyl]acetamide?
N-[[2-(aminomethyl)phenyl]methyl]-2-[3-chloro-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)phenyl]methyl]-2-[3-chloro-6-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-2-pyridinyl]acetamide is sourced from PubChem (CID 10479448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).