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

C25H19FN4O3S — CID 134522149

IUPAC3-(3-cyanophenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indazole-6-carboxamide
SMILESN#Cc1cccc(-c2nn(-c3ccc(F)cc3)c3cc(C(=O)NC4CCS(=O)(=O)C4)ccc23)c1
InChIInChI=1S/C25H19FN4O3S/c26-19-5-7-21(8-6-19)30-23-13-18(25(31)28-20-10-11-34(32,33)15-20)4-9-22(23)24(29-30)17-3-1-2-16(12-17)14-27/h1-9,12-13,20H,10-11,15H2,(H,28,31)
InChIKeyOORHHHPGRNGJJR-UHFFFAOYSA-N
MW474.52 g/mol
LogP3.62
Rot. Bonds4

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

3-(3-cyanophenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indazole-6-carboxamide (PubChem CID 134522149) has the molecular formula C25H19FN4O3S and a molecular weight of 474.52 g/mol. Its IUPAC name is 3-(3-cyanophenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indazole-6-carboxamide.

Molecular Properties

Compound Name3-(3-cyanophenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indazole-6-carboxamide
PubChem CID134522149
Molecular FormulaC25H19FN4O3S
Molecular Weight474.52 g/mol
Exact Mass474.12
IUPAC Name3-(3-cyanophenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indazole-6-carboxamide
SMILESN#Cc1cccc(-c2nn(-c3ccc(F)cc3)c3cc(C(=O)NC4CCS(=O)(=O)C4)ccc23)c1
InChIInChI=1S/C25H19FN4O3S/c26-19-5-7-21(8-6-19)30-23-13-18(25(31)28-20-10-11-34(32,33)15-20)4-9-22(23)24(29-30)17-3-1-2-16(12-17)14-27/h1-9,12-13,20H,10-11,15H2,(H,28,31)
InChIKeyOORHHHPGRNGJJR-UHFFFAOYSA-N
XLogP3.62
TPSA104.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

US11104690, Example 117
CID 134522073
US11104690, Example 166-A
CID 134522120
US11104690, Example 54
CID 134522297
US11104690, Example 8
CID 134522482
US11104690, Example 163
CID 134522508
US11104690, Example 29
CID 134522515
US11104690, Example 51
CID 134522609
US11104690, Example 165
CID 134522633
US11104690, Example 149
CID 134522635
US11104690, Example 20
CID 134522732
US11104690, Example 26
CID 134522795
US11104690, Example 24
CID 134522880

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyanophenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indazole-6-carboxamide?
The IUPAC name of 3-(3-cyanophenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indazole-6-carboxamide (CID 134522149) is 3-(3-cyanophenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indazole-6-carboxamide.
What is the SMILES notation for 3-(3-cyanophenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indazole-6-carboxamide?
The canonical SMILES for 3-(3-cyanophenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indazole-6-carboxamide is N#Cc1cccc(-c2nn(-c3ccc(F)cc3)c3cc(C(=O)NC4CCS(=O)(=O)C4)ccc23)c1.
What is the InChIKey of 3-(3-cyanophenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indazole-6-carboxamide?
The InChIKey is OORHHHPGRNGJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN4O3S/c26-19-5-7-21(8-6-19)30-23-13-18(25(31)28-20-10-11-34(32,33)15-20)4-9-22(23)24(29-30)17-3-1-2-16(12-17)14-27/h1-9,12-13,20H,10-11,15H2,(H,28,31).
What are the key properties of 3-(3-cyanophenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indazole-6-carboxamide?
3-(3-cyanophenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indazole-6-carboxamide has a molecular weight of 474.52 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyanophenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indazole-6-carboxamide is sourced from PubChem (CID 134522149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).