2-[2-[(3-chlorophenyl)methylamino]-2-hydroxyethyl]-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-oxidopyridin-1-ium-3-carbonitrile

C22H20ClF2N5O2 — CID 135964432

IUPAC2-[2-[(3-chlorophenyl)methylamino]-2-hydroxyethyl]-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-oxidopyridin-1-ium-3-carbonitrile
SMILESN#Cc1ccc(NCC(F)(F)c2ccccn2)[n+]([O-])c1CC(O)NCc1cccc(Cl)c1
InChIInChI=1S/C22H20ClF2N5O2/c23-17-5-3-4-15(10-17)13-28-21(31)11-18-16(12-26)7-8-20(30(18)32)29-14-22(24,25)19-6-1-2-9-27-19/h1-10,21,28-29,31H,11,13-14H2
InChIKeyKBXGJBLWTXGQNL-UHFFFAOYSA-N
MW459.88 g/mol
LogP3.09
Rot. Bonds9

About 2-[2-[(3-chlorophenyl)methylamino]-2-hydroxyethyl]-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-oxidopyridin-1-ium-3-carbonitrile

2-[2-[(3-chlorophenyl)methylamino]-2-hydroxyethyl]-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-oxidopyridin-1-ium-3-carbonitrile (PubChem CID 135964432) has the molecular formula C22H20ClF2N5O2 and a molecular weight of 459.88 g/mol. Its IUPAC name is 2-[2-[(3-chlorophenyl)methylamino]-2-hydroxyethyl]-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-oxidopyridin-1-ium-3-carbonitrile.

Molecular Properties

Compound Name2-[2-[(3-chlorophenyl)methylamino]-2-hydroxyethyl]-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-oxidopyridin-1-ium-3-carbonitrile
PubChem CID135964432
Molecular FormulaC22H20ClF2N5O2
Molecular Weight459.88 g/mol
Exact Mass459.13
IUPAC Name2-[2-[(3-chlorophenyl)methylamino]-2-hydroxyethyl]-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-oxidopyridin-1-ium-3-carbonitrile
SMILESN#Cc1ccc(NCC(F)(F)c2ccccn2)[n+]([O-])c1CC(O)NCc1cccc(Cl)c1
InChIInChI=1S/C22H20ClF2N5O2/c23-17-5-3-4-15(10-17)13-28-21(31)11-18-16(12-26)7-8-20(30(18)32)29-14-22(24,25)19-6-1-2-9-27-19/h1-10,21,28-29,31H,11,13-14H2
InChIKeyKBXGJBLWTXGQNL-UHFFFAOYSA-N
XLogP3.09
TPSA107.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.88
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[2-[(3-chlorophenyl)methylamino]-2-hydroxyethyl]-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-oxidopyridin-1-ium-3-carbonitrile?
The IUPAC name of 2-[2-[(3-chlorophenyl)methylamino]-2-hydroxyethyl]-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-oxidopyridin-1-ium-3-carbonitrile (CID 135964432) is 2-[2-[(3-chlorophenyl)methylamino]-2-hydroxyethyl]-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-oxidopyridin-1-ium-3-carbonitrile.
What is the SMILES notation for 2-[2-[(3-chlorophenyl)methylamino]-2-hydroxyethyl]-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-oxidopyridin-1-ium-3-carbonitrile?
The canonical SMILES for 2-[2-[(3-chlorophenyl)methylamino]-2-hydroxyethyl]-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-oxidopyridin-1-ium-3-carbonitrile is N#Cc1ccc(NCC(F)(F)c2ccccn2)[n+]([O-])c1CC(O)NCc1cccc(Cl)c1.
What is the InChIKey of 2-[2-[(3-chlorophenyl)methylamino]-2-hydroxyethyl]-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-oxidopyridin-1-ium-3-carbonitrile?
The InChIKey is KBXGJBLWTXGQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF2N5O2/c23-17-5-3-4-15(10-17)13-28-21(31)11-18-16(12-26)7-8-20(30(18)32)29-14-22(24,25)19-6-1-2-9-27-19/h1-10,21,28-29,31H,11,13-14H2.
What are the key properties of 2-[2-[(3-chlorophenyl)methylamino]-2-hydroxyethyl]-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-oxidopyridin-1-ium-3-carbonitrile?
2-[2-[(3-chlorophenyl)methylamino]-2-hydroxyethyl]-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-oxidopyridin-1-ium-3-carbonitrile has a molecular weight of 459.88 g/mol, XLogP of 3.09, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-chlorophenyl)methylamino]-2-hydroxyethyl]-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-oxidopyridin-1-ium-3-carbonitrile is sourced from PubChem (CID 135964432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).