1-[2,2-difluoro-2-(3-methoxyquinolin-6-yl)ethanimidoyl]-3-fluoro-5-(1-methylpyrazol-4-yl)pyridin-1-ium-2-amine

C21H18F3N6O+ — CID 143835055

IUPAC1-[2,2-difluoro-2-(3-methoxyquinolin-6-yl)ethanimidoyl]-3-fluoro-5-(1-methylpyrazol-4-yl)pyridin-1-ium-2-amine
SMILES[H]/N=C(/[n+]1cc(-c2cnn(C)c2)cc(F)c1N)C(F)(F)c1ccc2ncc(OC)cc2c1
InChIInChI=1S/C21H17F3N6O/c1-29-10-14(8-28-29)13-7-17(22)19(25)30(11-13)20(26)21(23,24)15-3-4-18-12(5-15)6-16(31-2)9-27-18/h3-11,25-26H,1-2H3/p+1/b26-20+
InChIKeyLZIUWMJPZJNQBM-LHLOQNFPSA-O
MW427.41 g/mol
LogP3.27
Rot. Bonds4

About 1-[2,2-difluoro-2-(3-methoxyquinolin-6-yl)ethanimidoyl]-3-fluoro-5-(1-methylpyrazol-4-yl)pyridin-1-ium-2-amine

1-[2,2-difluoro-2-(3-methoxyquinolin-6-yl)ethanimidoyl]-3-fluoro-5-(1-methylpyrazol-4-yl)pyridin-1-ium-2-amine (PubChem CID 143835055) has the molecular formula C21H18F3N6O+ and a molecular weight of 427.41 g/mol. Its IUPAC name is 1-[2,2-difluoro-2-(3-methoxyquinolin-6-yl)ethanimidoyl]-3-fluoro-5-(1-methylpyrazol-4-yl)pyridin-1-ium-2-amine.

Molecular Properties

Compound Name1-[2,2-difluoro-2-(3-methoxyquinolin-6-yl)ethanimidoyl]-3-fluoro-5-(1-methylpyrazol-4-yl)pyridin-1-ium-2-amine
PubChem CID143835055
Molecular FormulaC21H18F3N6O+
Molecular Weight427.41 g/mol
Exact Mass427.15
IUPAC Name1-[2,2-difluoro-2-(3-methoxyquinolin-6-yl)ethanimidoyl]-3-fluoro-5-(1-methylpyrazol-4-yl)pyridin-1-ium-2-amine
SMILES[H]/N=C(/[n+]1cc(-c2cnn(C)c2)cc(F)c1N)C(F)(F)c1ccc2ncc(OC)cc2c1
InChIInChI=1S/C21H17F3N6O/c1-29-10-14(8-28-29)13-7-17(22)19(25)30(11-13)20(26)21(23,24)15-3-4-18-12(5-15)6-16(31-2)9-27-18/h3-11,25-26H,1-2H3/p+1/b26-20+
InChIKeyLZIUWMJPZJNQBM-LHLOQNFPSA-O
XLogP3.27
TPSA93.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Pf-07059013
CID 146591762
N2-(2-Methoxy-4-(1-Methyl-1h-Pyrazol-4-Yl)phenyl)-N8-Neopentylpyrido[3,4-D]pyrimidine-2,8-Diamine
CID 73387064
8-fluoro-6-methoxy-3-methyl-1-(3-methylpyridin-4-yl)-3H-pyrazolo[3,4-c]cinnoline
CID 73387743
6-[(1S)-1-[8-fluoro-6-(1-methylimidazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-methoxyquinoline
CID 118732961
5-[[4-(Dimethylamino)-8-methoxy-2-methylquinolin-6-yl]methyl]pyrimidine-2,4-diamine
CID 14570339
5-[(8-Methoxy-4-methylquinolin-6-yl)methyl]pyrimidine-2,4-diamine
CID 23323035
5-[(8-Methoxyquinolin-6-yl)methyl]pyrimidine-2,4-diamine
CID 23323057
5-[(8-Methoxy-2,4-dimethylquinolin-6-yl)methyl]pyrimidine-2,4-diamine
CID 23323062
6-[(1S)-1-[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-methoxyquinoline
CID 44181148
6-(difluoro(8-fluoro-6-(1-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl)-3-methoxyquinoline
CID 44181149
N-[4-[2-(dimethylamino)ethoxy]-2-fluorophenyl]-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine
CID 44222977
5-[8-fluoro-3-[(1S)-1-(3-methoxyquinolin-6-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methyl-1,2-thiazole
CID 57691059

Frequently Asked Questions

What is the IUPAC name of 1-[2,2-difluoro-2-(3-methoxyquinolin-6-yl)ethanimidoyl]-3-fluoro-5-(1-methylpyrazol-4-yl)pyridin-1-ium-2-amine?
The IUPAC name of 1-[2,2-difluoro-2-(3-methoxyquinolin-6-yl)ethanimidoyl]-3-fluoro-5-(1-methylpyrazol-4-yl)pyridin-1-ium-2-amine (CID 143835055) is 1-[2,2-difluoro-2-(3-methoxyquinolin-6-yl)ethanimidoyl]-3-fluoro-5-(1-methylpyrazol-4-yl)pyridin-1-ium-2-amine.
What is the SMILES notation for 1-[2,2-difluoro-2-(3-methoxyquinolin-6-yl)ethanimidoyl]-3-fluoro-5-(1-methylpyrazol-4-yl)pyridin-1-ium-2-amine?
The canonical SMILES for 1-[2,2-difluoro-2-(3-methoxyquinolin-6-yl)ethanimidoyl]-3-fluoro-5-(1-methylpyrazol-4-yl)pyridin-1-ium-2-amine is [H]/N=C(/[n+]1cc(-c2cnn(C)c2)cc(F)c1N)C(F)(F)c1ccc2ncc(OC)cc2c1.
What is the InChIKey of 1-[2,2-difluoro-2-(3-methoxyquinolin-6-yl)ethanimidoyl]-3-fluoro-5-(1-methylpyrazol-4-yl)pyridin-1-ium-2-amine?
The InChIKey is LZIUWMJPZJNQBM-LHLOQNFPSA-O. The full InChI is InChI=1S/C21H17F3N6O/c1-29-10-14(8-28-29)13-7-17(22)19(25)30(11-13)20(26)21(23,24)15-3-4-18-12(5-15)6-16(31-2)9-27-18/h3-11,25-26H,1-2H3/p+1/b26-20+.
What are the key properties of 1-[2,2-difluoro-2-(3-methoxyquinolin-6-yl)ethanimidoyl]-3-fluoro-5-(1-methylpyrazol-4-yl)pyridin-1-ium-2-amine?
1-[2,2-difluoro-2-(3-methoxyquinolin-6-yl)ethanimidoyl]-3-fluoro-5-(1-methylpyrazol-4-yl)pyridin-1-ium-2-amine has a molecular weight of 427.41 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-difluoro-2-(3-methoxyquinolin-6-yl)ethanimidoyl]-3-fluoro-5-(1-methylpyrazol-4-yl)pyridin-1-ium-2-amine is sourced from PubChem (CID 143835055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).