5-[1-[(4-fluorophenyl)methyl]-4-(methylsulfanylamino)-3-(trifluoromethyl)indazol-6-yl]-3-methoxy-1-methylpyridin-2-one

C23H20F4N4O2S — CID 145172109

IUPAC5-[1-[(4-fluorophenyl)methyl]-4-(methylsulfanylamino)-3-(trifluoromethyl)indazol-6-yl]-3-methoxy-1-methylpyridin-2-one
SMILESCOc1cc(-c2cc(NSC)c3c(C(F)(F)F)nn(Cc4ccc(F)cc4)c3c2)cn(C)c1=O
InChIInChI=1S/C23H20F4N4O2S/c1-30-12-15(10-19(33-2)22(30)32)14-8-17(29-34-3)20-18(9-14)31(28-21(20)23(25,26)27)11-13-4-6-16(24)7-5-13/h4-10,12,29H,11H2,1-3H3
InChIKeyIBRBCXBRHWPGCR-UHFFFAOYSA-N
MW492.50 g/mol
LogP5.31
Rot. Bonds6

About 5-[1-[(4-fluorophenyl)methyl]-4-(methylsulfanylamino)-3-(trifluoromethyl)indazol-6-yl]-3-methoxy-1-methylpyridin-2-one

5-[1-[(4-fluorophenyl)methyl]-4-(methylsulfanylamino)-3-(trifluoromethyl)indazol-6-yl]-3-methoxy-1-methylpyridin-2-one (PubChem CID 145172109) has the molecular formula C23H20F4N4O2S and a molecular weight of 492.50 g/mol. Its IUPAC name is 5-[1-[(4-fluorophenyl)methyl]-4-(methylsulfanylamino)-3-(trifluoromethyl)indazol-6-yl]-3-methoxy-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[1-[(4-fluorophenyl)methyl]-4-(methylsulfanylamino)-3-(trifluoromethyl)indazol-6-yl]-3-methoxy-1-methylpyridin-2-one
PubChem CID145172109
Molecular FormulaC23H20F4N4O2S
Molecular Weight492.50 g/mol
Exact Mass492.12
IUPAC Name5-[1-[(4-fluorophenyl)methyl]-4-(methylsulfanylamino)-3-(trifluoromethyl)indazol-6-yl]-3-methoxy-1-methylpyridin-2-one
SMILESCOc1cc(-c2cc(NSC)c3c(C(F)(F)F)nn(Cc4ccc(F)cc4)c3c2)cn(C)c1=O
InChIInChI=1S/C23H20F4N4O2S/c1-30-12-15(10-19(33-2)22(30)32)14-8-17(29-34-3)20-18(9-14)31(28-21(20)23(25,26)27)11-13-4-6-16(24)7-5-13/h4-10,12,29H,11H2,1-3H3
InChIKeyIBRBCXBRHWPGCR-UHFFFAOYSA-N
XLogP5.31
TPSA61.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.50
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[1-[(3-fluoro-4-methoxyphenyl)methyl]indazol-6-yl]-1-methyl-3-(methylamino)pyridin-2-one
CID 155561660
2-[(4-fluorophenyl)methyl]-6-(3,4,5-trimethoxyphenyl)pyridazin-3-one
CID 7671720
N-[1-butyl-6-(5-methoxy-1-methyl-6-oxo-3-pyridinyl)benzimidazol-4-yl]ethanesulfonamide
CID 126611930
[[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[(4-fluorophenyl)methyl]-2-methylbenzimidazol-4-yl]amino]-hydroxy-methylsulfanium
CID 163975442
3-[(3-fluoro-4-methoxyphenyl)methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one
CID 18098618
4-(bromomethyl)-6-(3-fluoro-4-methoxyphenyl)-2-[(4-fluorophenyl)methyl]pyridazin-3-one
CID 23102902
N-[(4-fluorophenyl)methyl]-5-methoxy-1-methyl-4-oxopyridine-2-carboxamide
CID 53369192
5-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]pyrazole
CID 21106824
4-(4-fluorophenyl)-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]pyridazin-3-one
CID 86715312
2-ethyl-N-[(4-fluorophenyl)methyl]-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
CID 22422707
4-bromo-2-[(4-fluorophenyl)methyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one
CID 70269858
1-[(3-fluoro-4-methoxyphenyl)methyl]-4-methoxyindazol-3-amine
CID 58054511

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(4-fluorophenyl)methyl]-4-(methylsulfanylamino)-3-(trifluoromethyl)indazol-6-yl]-3-methoxy-1-methylpyridin-2-one?
The IUPAC name of 5-[1-[(4-fluorophenyl)methyl]-4-(methylsulfanylamino)-3-(trifluoromethyl)indazol-6-yl]-3-methoxy-1-methylpyridin-2-one (CID 145172109) is 5-[1-[(4-fluorophenyl)methyl]-4-(methylsulfanylamino)-3-(trifluoromethyl)indazol-6-yl]-3-methoxy-1-methylpyridin-2-one.
What is the SMILES notation for 5-[1-[(4-fluorophenyl)methyl]-4-(methylsulfanylamino)-3-(trifluoromethyl)indazol-6-yl]-3-methoxy-1-methylpyridin-2-one?
The canonical SMILES for 5-[1-[(4-fluorophenyl)methyl]-4-(methylsulfanylamino)-3-(trifluoromethyl)indazol-6-yl]-3-methoxy-1-methylpyridin-2-one is COc1cc(-c2cc(NSC)c3c(C(F)(F)F)nn(Cc4ccc(F)cc4)c3c2)cn(C)c1=O.
What is the InChIKey of 5-[1-[(4-fluorophenyl)methyl]-4-(methylsulfanylamino)-3-(trifluoromethyl)indazol-6-yl]-3-methoxy-1-methylpyridin-2-one?
The InChIKey is IBRBCXBRHWPGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F4N4O2S/c1-30-12-15(10-19(33-2)22(30)32)14-8-17(29-34-3)20-18(9-14)31(28-21(20)23(25,26)27)11-13-4-6-16(24)7-5-13/h4-10,12,29H,11H2,1-3H3.
What are the key properties of 5-[1-[(4-fluorophenyl)methyl]-4-(methylsulfanylamino)-3-(trifluoromethyl)indazol-6-yl]-3-methoxy-1-methylpyridin-2-one?
5-[1-[(4-fluorophenyl)methyl]-4-(methylsulfanylamino)-3-(trifluoromethyl)indazol-6-yl]-3-methoxy-1-methylpyridin-2-one has a molecular weight of 492.50 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(4-fluorophenyl)methyl]-4-(methylsulfanylamino)-3-(trifluoromethyl)indazol-6-yl]-3-methoxy-1-methylpyridin-2-one is sourced from PubChem (CID 145172109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).