[3-amino-2-(4-chloro-2-methylphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone

C19H13ClF2N2O2 — CID 24746299

IUPAC[3-amino-2-(4-chloro-2-methylphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone
SMILESCc1cc(Cl)ccc1-c1c(N)c(C(=O)c2ccc(F)cc2F)cc[n+]1[O-]
InChIInChI=1S/C19H13ClF2N2O2/c1-10-8-11(20)2-4-13(10)18-17(23)15(6-7-24(18)26)19(25)14-5-3-12(21)9-16(14)22/h2-9H,23H2,1H3
InChIKeyDBXFGKYUYKFAHQ-UHFFFAOYSA-N
MW374.77 g/mol
LogP4.04
Rot. Bonds3

About [3-amino-2-(4-chloro-2-methylphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone

[3-amino-2-(4-chloro-2-methylphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone (PubChem CID 24746299) has the molecular formula C19H13ClF2N2O2 and a molecular weight of 374.77 g/mol. Its IUPAC name is [3-amino-2-(4-chloro-2-methylphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone.

Molecular Properties

Compound Name[3-amino-2-(4-chloro-2-methylphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone
PubChem CID24746299
Molecular FormulaC19H13ClF2N2O2
Molecular Weight374.77 g/mol
Exact Mass374.06
IUPAC Name[3-amino-2-(4-chloro-2-methylphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone
SMILESCc1cc(Cl)ccc1-c1c(N)c(C(=O)c2ccc(F)cc2F)cc[n+]1[O-]
InChIInChI=1S/C19H13ClF2N2O2/c1-10-8-11(20)2-4-13(10)18-17(23)15(6-7-24(18)26)19(25)14-5-3-12(21)9-16(14)22/h2-9H,23H2,1H3
InChIKeyDBXFGKYUYKFAHQ-UHFFFAOYSA-N
XLogP4.04
TPSA70.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.77
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

Aminopyridine N-oxide, 47
CID 16725338
Aminopyridine N-oxide, 38
CID 24744663
Aminopyridine N-oxide, 49
CID 24745286
[3-Amino-2-(2-methylphenyl)-1-oxidopyridin-4-yl](2,4-difluorophenyl)methanone
CID 24745781
Aminopyridine N-oxide, 46
CID 24745785
Aminopyridine N-oxide, 41
CID 24745787
Aminopyridine N-oxide, 42
CID 24745950
Aminopyridine N-oxide, 43
CID 24745952
Aminopyridine N-oxide, 48
CID 24745955
Aminopyridine N-oxide, 53
CID 24746297
Aminopyridine N-oxide, 34
CID 44249910
Aminopyridine N-oxide, 36
CID 44249911

Frequently Asked Questions

What is the IUPAC name of [3-amino-2-(4-chloro-2-methylphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone?
The IUPAC name of [3-amino-2-(4-chloro-2-methylphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone (CID 24746299) is [3-amino-2-(4-chloro-2-methylphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone.
What is the SMILES notation for [3-amino-2-(4-chloro-2-methylphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone?
The canonical SMILES for [3-amino-2-(4-chloro-2-methylphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone is Cc1cc(Cl)ccc1-c1c(N)c(C(=O)c2ccc(F)cc2F)cc[n+]1[O-].
What is the InChIKey of [3-amino-2-(4-chloro-2-methylphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone?
The InChIKey is DBXFGKYUYKFAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF2N2O2/c1-10-8-11(20)2-4-13(10)18-17(23)15(6-7-24(18)26)19(25)14-5-3-12(21)9-16(14)22/h2-9H,23H2,1H3.
What are the key properties of [3-amino-2-(4-chloro-2-methylphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone?
[3-amino-2-(4-chloro-2-methylphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone has a molecular weight of 374.77 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-2-(4-chloro-2-methylphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone is sourced from PubChem (CID 24746299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).