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

C26H21FN4O3S — CID 134522073

IUPAC3-(3-cyanophenyl)-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indazole-6-carboxamide
SMILESCC1(NC(=O)c2ccc3c(-c4cccc(C#N)c4)nn(-c4ccc(F)cc4)c3c2)CCS(=O)(=O)C1
InChIInChI=1S/C26H21FN4O3S/c1-26(11-12-35(33,34)16-26)29-25(32)19-5-10-22-23(14-19)31(21-8-6-20(27)7-9-21)30-24(22)18-4-2-3-17(13-18)15-28/h2-10,13-14H,11-12,16H2,1H3,(H,29,32)
InChIKeyMQQVYVFZGBOWEK-UHFFFAOYSA-N
MW488.54 g/mol
LogP4.01
Rot. Bonds4

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

3-(3-cyanophenyl)-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indazole-6-carboxamide (PubChem CID 134522073) has the molecular formula C26H21FN4O3S and a molecular weight of 488.54 g/mol. Its IUPAC name is 3-(3-cyanophenyl)-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indazole-6-carboxamide.

Molecular Properties

Compound Name3-(3-cyanophenyl)-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indazole-6-carboxamide
PubChem CID134522073
Molecular FormulaC26H21FN4O3S
Molecular Weight488.54 g/mol
Exact Mass488.13
IUPAC Name3-(3-cyanophenyl)-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indazole-6-carboxamide
SMILESCC1(NC(=O)c2ccc3c(-c4cccc(C#N)c4)nn(-c4ccc(F)cc4)c3c2)CCS(=O)(=O)C1
InChIInChI=1S/C26H21FN4O3S/c1-26(11-12-35(33,34)16-26)29-25(32)19-5-10-22-23(14-19)31(21-8-6-20(27)7-9-21)30-24(22)18-4-2-3-17(13-18)15-28/h2-10,13-14H,11-12,16H2,1H3,(H,29,32)
InChIKeyMQQVYVFZGBOWEK-UHFFFAOYSA-N
XLogP4.01
TPSA104.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

US11104690, Example 116
CID 134522149
US11104690, Example 90
CID 134522150
US11104690, Example 8
CID 134522482
US11104690, Example 163
CID 134522508
US11104690, Example 29
CID 134522515
US11104690, Example 92
CID 134522571
US11104690, Example 165
CID 134522633
US11104690, Example 149
CID 134522635
US11104690, Example 26
CID 134522795
US11104690, Example 150
CID 134522958
US10947222, Example 61
CID 139465044
US10947222, Example 9-A
CID 156600945

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyanophenyl)-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indazole-6-carboxamide?
The IUPAC name of 3-(3-cyanophenyl)-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indazole-6-carboxamide (CID 134522073) is 3-(3-cyanophenyl)-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indazole-6-carboxamide.
What is the SMILES notation for 3-(3-cyanophenyl)-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indazole-6-carboxamide?
The canonical SMILES for 3-(3-cyanophenyl)-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indazole-6-carboxamide is CC1(NC(=O)c2ccc3c(-c4cccc(C#N)c4)nn(-c4ccc(F)cc4)c3c2)CCS(=O)(=O)C1.
What is the InChIKey of 3-(3-cyanophenyl)-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indazole-6-carboxamide?
The InChIKey is MQQVYVFZGBOWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4O3S/c1-26(11-12-35(33,34)16-26)29-25(32)19-5-10-22-23(14-19)31(21-8-6-20(27)7-9-21)30-24(22)18-4-2-3-17(13-18)15-28/h2-10,13-14H,11-12,16H2,1H3,(H,29,32).
What are the key properties of 3-(3-cyanophenyl)-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indazole-6-carboxamide?
3-(3-cyanophenyl)-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indazole-6-carboxamide has a molecular weight of 488.54 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyanophenyl)-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indazole-6-carboxamide is sourced from PubChem (CID 134522073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).