2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]-N-[(3-chlorophenyl)methyl]acetamide

C21H17Cl2F3N4O2 — CID 10299770

IUPAC2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]-N-[(3-chlorophenyl)methyl]acetamide
SMILESO=C(Cc1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1F)NCc1cccc(Cl)c1
InChIInChI=1S/C21H17Cl2F3N4O2/c22-14-5-3-4-13(8-14)10-27-18(31)9-15-16(23)11-28-20(19(15)24)29-12-21(25,26)17-6-1-2-7-30(17)32/h1-8,11H,9-10,12H2,(H,27,31)(H,28,29)
InChIKeyRXWKZQCUXZYOFF-UHFFFAOYSA-N
MW485.29 g/mol
LogP4.22
Rot. Bonds8

About 2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]-N-[(3-chlorophenyl)methyl]acetamide

2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]-N-[(3-chlorophenyl)methyl]acetamide (PubChem CID 10299770) has the molecular formula C21H17Cl2F3N4O2 and a molecular weight of 485.29 g/mol. Its IUPAC name is 2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]-N-[(3-chlorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]-N-[(3-chlorophenyl)methyl]acetamide
PubChem CID10299770
Molecular FormulaC21H17Cl2F3N4O2
Molecular Weight485.29 g/mol
Exact Mass484.07
IUPAC Name2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]-N-[(3-chlorophenyl)methyl]acetamide
SMILESO=C(Cc1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1F)NCc1cccc(Cl)c1
InChIInChI=1S/C21H17Cl2F3N4O2/c22-14-5-3-4-13(8-14)10-27-18(31)9-15-16(23)11-28-20(19(15)24)29-12-21(25,26)17-6-1-2-7-30(17)32/h1-8,11H,9-10,12H2,(H,27,31)(H,28,29)
InChIKeyRXWKZQCUXZYOFF-UHFFFAOYSA-N
XLogP4.22
TPSA80.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.29
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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-chloro-6-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-2-pyridinyl]acetamide
CID 11755549
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
N-((6-amino-2-methylpyridin-3-yl)methyl)-2-(6-chloro-3-(2-(5-chloropyridin-2-yl)-2,2-difluoroethylamino)-2-fluorophenyl)acetamide
CID 24779756
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-[(2,5-dichlorophenyl)methyl]acetamide
CID 44277057
N-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-[6-chloro-3-[[2-(5-chloro-1-oxidopyridin-1-ium-2-yl)-2,2-difluoroethyl]amino]-2-fluorophenyl]acetamide
CID 44443566
N-(1-(6-(3-chloropyridin-4-yl)-5-(4-(trifluoromethyl)phenyl)pyrazin-2-yl)piperidin-4-yl)propionamide
CID 44576717
2-[3-Chloro-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-oxidopyridin-1-ium-2-yl]-1-[(3-chlorophenyl)methylamino]ethanol
CID 135964427
N-(2-(6-(3-chloro-4-fluorobenzylamino)-3-oxo-2-(pyridin-3-yl)pyrido[2,3-b]pyrazin-4(3H)-yl)ethyl)acetamide
CID 24829560
[3-(5-Chloro-3-methyl-2-pyridinyl)-3-fluoropiperidin-1-yl]-[2-(methylamino)-4-pyridinyl]methanone
CID 91799673

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]-N-[(3-chlorophenyl)methyl]acetamide?
The IUPAC name of 2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]-N-[(3-chlorophenyl)methyl]acetamide (CID 10299770) is 2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]-N-[(3-chlorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]-N-[(3-chlorophenyl)methyl]acetamide?
The canonical SMILES for 2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]-N-[(3-chlorophenyl)methyl]acetamide is O=C(Cc1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1F)NCc1cccc(Cl)c1.
What is the InChIKey of 2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]-N-[(3-chlorophenyl)methyl]acetamide?
The InChIKey is RXWKZQCUXZYOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2F3N4O2/c22-14-5-3-4-13(8-14)10-27-18(31)9-15-16(23)11-28-20(19(15)24)29-12-21(25,26)17-6-1-2-7-30(17)32/h1-8,11H,9-10,12H2,(H,27,31)(H,28,29).
What are the key properties of 2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]-N-[(3-chlorophenyl)methyl]acetamide?
2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]-N-[(3-chlorophenyl)methyl]acetamide has a molecular weight of 485.29 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]-N-[(3-chlorophenyl)methyl]acetamide is sourced from PubChem (CID 10299770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).