[1-[2-fluoro-4-(methylamino)phenyl]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl] trifluoromethanesulfonate

C20H16F4N4O4S — CID 162589945

IUPAC[1-[2-fluoro-4-(methylamino)phenyl]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl] trifluoromethanesulfonate
SMILESCNc1ccc(-c2nn(C)c3cnc4cc(OC)c(OS(=O)(=O)C(F)(F)F)cc4c23)c(F)c1
InChIInChI=1S/C20H16F4N4O4S/c1-25-10-4-5-11(13(21)6-10)19-18-12-7-17(32-33(29,30)20(22,23)24)16(31-3)8-14(12)26-9-15(18)28(2)27-19/h4-9,25H,1-3H3
InChIKeyAMYBDUUUGUEONL-UHFFFAOYSA-N
MW484.43 g/mol
LogP4.21
Rot. Bonds5

About [1-[2-fluoro-4-(methylamino)phenyl]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl] trifluoromethanesulfonate

[1-[2-fluoro-4-(methylamino)phenyl]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl] trifluoromethanesulfonate (PubChem CID 162589945) has the molecular formula C20H16F4N4O4S and a molecular weight of 484.43 g/mol. Its IUPAC name is [1-[2-fluoro-4-(methylamino)phenyl]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-[2-fluoro-4-(methylamino)phenyl]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl] trifluoromethanesulfonate
PubChem CID162589945
Molecular FormulaC20H16F4N4O4S
Molecular Weight484.43 g/mol
Exact Mass484.08
IUPAC Name[1-[2-fluoro-4-(methylamino)phenyl]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl] trifluoromethanesulfonate
SMILESCNc1ccc(-c2nn(C)c3cnc4cc(OC)c(OS(=O)(=O)C(F)(F)F)cc4c23)c(F)c1
InChIInChI=1S/C20H16F4N4O4S/c1-25-10-4-5-11(13(21)6-10)19-18-12-7-17(32-33(29,30)20(22,23)24)16(31-3)8-14(12)26-9-15(18)28(2)27-19/h4-9,25H,1-3H3
InChIKeyAMYBDUUUGUEONL-UHFFFAOYSA-N
XLogP4.21
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.43
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[1-(4-cyano-2-fluorophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]oxy-2-phenylacetamide
CID 134400010
3-(7-methoxy-3-methyl-8-phenylmethoxypyrazolo[3,4-c]quinolin-1-yl)-N-methylbenzamide
CID 68633326
4-(7,8-dimethoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl)benzonitrile
CID 56592426
N-[4-(6,7-dimethoxyquinazolin-4-yl)-3-fluorophenyl]cyclopropanesulfonamide
CID 90114720
[4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-3-methylquinolin-7-yl] trifluoromethanesulfonate
CID 58965319
1-[4-(4-ethylpiperazin-1-yl)phenyl]-7,8-dimethoxy-3-methylpyrazolo[3,4-c]quinoline
CID 56592259
[4-(N-benzamidoanilino)-6-methoxyquinazolin-7-yl] trifluoromethanesulfonate
CID 87538326
N-(cyanomethoxy)-3-[1-(4-cyanophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]-2-(4-fluorophenyl)propanamide
CID 87523775
[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl] trifluoromethanesulfonate;N-(3-chloro-4-fluorophenyl)-6-diethoxyphosphoryl-7-methoxyquinazolin-4-amine
CID 158048230
4-[7-[2-(dimethylamino)ethoxy]-8-methoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl]cyclohexa-1,3-diene-1-carbonitrile
CID 123667194
4-(7,8-dimethoxy-3H-pyrazolo[3,4-c]quinolin-1-yl)-2-phenylbenzonitrile;1-[4-(4-ethylpiperazin-1-yl)phenyl]-7,8-dimethoxy-3-methylpyrazolo[3,4-c]quinoline;3-fluoro-4-(7-methoxy-3-methyl-8-pyridin-3-ylpyrazolo[3,4-c]quinolin-1-yl)benzonitrile;1-(2-fluorophenyl)-7,8-dimethoxy-3-methylpyrazolo[3,4-c]quinoline
CID 159376281
4-[7-methoxy-3-methyl-8-(1H-pyrrolo[2,3-b]pyridin-5-ylmethoxy)pyrazolo[3,4-c]quinolin-1-yl]benzonitrile
CID 56591533

Frequently Asked Questions

What is the IUPAC name of [1-[2-fluoro-4-(methylamino)phenyl]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl] trifluoromethanesulfonate?
The IUPAC name of [1-[2-fluoro-4-(methylamino)phenyl]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl] trifluoromethanesulfonate (CID 162589945) is [1-[2-fluoro-4-(methylamino)phenyl]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-[2-fluoro-4-(methylamino)phenyl]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-[2-fluoro-4-(methylamino)phenyl]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl] trifluoromethanesulfonate is CNc1ccc(-c2nn(C)c3cnc4cc(OC)c(OS(=O)(=O)C(F)(F)F)cc4c23)c(F)c1.
What is the InChIKey of [1-[2-fluoro-4-(methylamino)phenyl]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl] trifluoromethanesulfonate?
The InChIKey is AMYBDUUUGUEONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F4N4O4S/c1-25-10-4-5-11(13(21)6-10)19-18-12-7-17(32-33(29,30)20(22,23)24)16(31-3)8-14(12)26-9-15(18)28(2)27-19/h4-9,25H,1-3H3.
What are the key properties of [1-[2-fluoro-4-(methylamino)phenyl]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl] trifluoromethanesulfonate?
[1-[2-fluoro-4-(methylamino)phenyl]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl] trifluoromethanesulfonate has a molecular weight of 484.43 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-fluoro-4-(methylamino)phenyl]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl] trifluoromethanesulfonate is sourced from PubChem (CID 162589945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).