2-[3-chloro-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-oxidopyridin-1-ium-2-yl]-1-[(3-chlorophenyl)methylamino]ethanol

C21H20Cl2F2N4O2 — CID 135964427

IUPAC2-[3-chloro-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-oxidopyridin-1-ium-2-yl]-1-[(3-chlorophenyl)methylamino]ethanol
SMILES[O-][n+]1c(NCC(F)(F)c2ccccn2)ccc(Cl)c1CC(O)NCc1cccc(Cl)c1
InChIInChI=1S/C21H20Cl2F2N4O2/c22-15-5-3-4-14(10-15)12-27-20(30)11-17-16(23)7-8-19(29(17)31)28-13-21(24,25)18-6-1-2-9-26-18/h1-10,20,27-28,30H,11-13H2
InChIKeyNZYFWRFASWDDSD-UHFFFAOYSA-N
MW469.32 g/mol
LogP3.88
Rot. Bonds9

About 2-[3-chloro-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-oxidopyridin-1-ium-2-yl]-1-[(3-chlorophenyl)methylamino]ethanol

2-[3-chloro-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-oxidopyridin-1-ium-2-yl]-1-[(3-chlorophenyl)methylamino]ethanol (PubChem CID 135964427) has the molecular formula C21H20Cl2F2N4O2 and a molecular weight of 469.32 g/mol. Its IUPAC name is 2-[3-chloro-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-oxidopyridin-1-ium-2-yl]-1-[(3-chlorophenyl)methylamino]ethanol.

Molecular Properties

Compound Name2-[3-chloro-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-oxidopyridin-1-ium-2-yl]-1-[(3-chlorophenyl)methylamino]ethanol
PubChem CID135964427
Molecular FormulaC21H20Cl2F2N4O2
Molecular Weight469.32 g/mol
Exact Mass468.09
IUPAC Name2-[3-chloro-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-oxidopyridin-1-ium-2-yl]-1-[(3-chlorophenyl)methylamino]ethanol
SMILES[O-][n+]1c(NCC(F)(F)c2ccccn2)ccc(Cl)c1CC(O)NCc1cccc(Cl)c1
InChIInChI=1S/C21H20Cl2F2N4O2/c22-15-5-3-4-14(10-15)12-27-20(30)11-17-16(23)7-8-19(29(17)31)28-13-21(24,25)18-6-1-2-9-26-18/h1-10,20,27-28,30H,11-13H2
InChIKeyNZYFWRFASWDDSD-UHFFFAOYSA-N
XLogP3.88
TPSA84.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.32
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-oxidopyridin-1-ium-2-yl]-1-[(3-chlorophenyl)methylamino]ethanol?
The IUPAC name of 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) is 2-[3-chloro-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-oxidopyridin-1-ium-2-yl]-1-[(3-chlorophenyl)methylamino]ethanol.
What is the SMILES notation for 2-[3-chloro-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-oxidopyridin-1-ium-2-yl]-1-[(3-chlorophenyl)methylamino]ethanol?
The canonical SMILES for 2-[3-chloro-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-oxidopyridin-1-ium-2-yl]-1-[(3-chlorophenyl)methylamino]ethanol is [O-][n+]1c(NCC(F)(F)c2ccccn2)ccc(Cl)c1CC(O)NCc1cccc(Cl)c1.
What is the InChIKey of 2-[3-chloro-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-oxidopyridin-1-ium-2-yl]-1-[(3-chlorophenyl)methylamino]ethanol?
The InChIKey is NZYFWRFASWDDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2F2N4O2/c22-15-5-3-4-14(10-15)12-27-20(30)11-17-16(23)7-8-19(29(17)31)28-13-21(24,25)18-6-1-2-9-26-18/h1-10,20,27-28,30H,11-13H2.
What are the key properties of 2-[3-chloro-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-oxidopyridin-1-ium-2-yl]-1-[(3-chlorophenyl)methylamino]ethanol?
2-[3-chloro-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-oxidopyridin-1-ium-2-yl]-1-[(3-chlorophenyl)methylamino]ethanol has a molecular weight of 469.32 g/mol, XLogP of 3.88, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-oxidopyridin-1-ium-2-yl]-1-[(3-chlorophenyl)methylamino]ethanol is sourced from PubChem (CID 135964427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).