N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-(1-oxidopyridin-1-ium-3-yl)indazole-6-carboxamide

C23H19FN4O4S — CID 134522120

IUPACN-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-(1-oxidopyridin-1-ium-3-yl)indazole-6-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1ccc2c(-c3ccc[n+]([O-])c3)nn(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C23H19FN4O4S/c24-17-4-6-19(7-5-17)28-21-12-15(23(29)25-18-9-11-33(31,32)14-18)3-8-20(21)22(26-28)16-2-1-10-27(30)13-16/h1-8,10,12-13,18H,9,11,14H2,(H,25,29)
InChIKeyMPGRDAHTZGDVKH-UHFFFAOYSA-N
MW466.49 g/mol
LogP2.38
Rot. Bonds4

About N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-(1-oxidopyridin-1-ium-3-yl)indazole-6-carboxamide

N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-(1-oxidopyridin-1-ium-3-yl)indazole-6-carboxamide (PubChem CID 134522120) has the molecular formula C23H19FN4O4S and a molecular weight of 466.49 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-(1-oxidopyridin-1-ium-3-yl)indazole-6-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-(1-oxidopyridin-1-ium-3-yl)indazole-6-carboxamide
PubChem CID134522120
Molecular FormulaC23H19FN4O4S
Molecular Weight466.49 g/mol
Exact Mass466.11
IUPAC NameN-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-(1-oxidopyridin-1-ium-3-yl)indazole-6-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1ccc2c(-c3ccc[n+]([O-])c3)nn(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C23H19FN4O4S/c24-17-4-6-19(7-5-17)28-21-12-15(23(29)25-18-9-11-33(31,32)14-18)3-8-20(21)22(26-28)16-2-1-10-27(30)13-16/h1-8,10,12-13,18H,9,11,14H2,(H,25,29)
InChIKeyMPGRDAHTZGDVKH-UHFFFAOYSA-N
XLogP2.38
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-(4-Fluoro-phenyl)-1H-indazole-4-carboxylic acid (6-methanesulfonyl-pyridin-3-ylmethyl)-amide
CID 44469804
N-(1-(4-fluorobenzyl)-6-(7-hydroxy-1-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-indazol-4-yl)ethanesulfonamide
CID 148928582
US9951086, Example 161
CID 118172541
US9951086, Example 159
CID 118172957
US9951086, Example 178
CID 118182615
US9951086, Example 165
CID 118182667
US11104690, Example 60
CID 134522051
US11104690, Example 116
CID 134522149
US11104690, Example 8
CID 134522482
US11104690, Example 165
CID 134522633
US11104690, Example 149
CID 134522635
US10947222, Example 46
CID 134534296

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-(1-oxidopyridin-1-ium-3-yl)indazole-6-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-(1-oxidopyridin-1-ium-3-yl)indazole-6-carboxamide (CID 134522120) is N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-(1-oxidopyridin-1-ium-3-yl)indazole-6-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-(1-oxidopyridin-1-ium-3-yl)indazole-6-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-(1-oxidopyridin-1-ium-3-yl)indazole-6-carboxamide is O=C(NC1CCS(=O)(=O)C1)c1ccc2c(-c3ccc[n+]([O-])c3)nn(-c3ccc(F)cc3)c2c1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-(1-oxidopyridin-1-ium-3-yl)indazole-6-carboxamide?
The InChIKey is MPGRDAHTZGDVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O4S/c24-17-4-6-19(7-5-17)28-21-12-15(23(29)25-18-9-11-33(31,32)14-18)3-8-20(21)22(26-28)16-2-1-10-27(30)13-16/h1-8,10,12-13,18H,9,11,14H2,(H,25,29).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-(1-oxidopyridin-1-ium-3-yl)indazole-6-carboxamide?
N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-(1-oxidopyridin-1-ium-3-yl)indazole-6-carboxamide has a molecular weight of 466.49 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-(1-oxidopyridin-1-ium-3-yl)indazole-6-carboxamide is sourced from PubChem (CID 134522120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).