1-(4-fluorophenyl)-3-(3-methylbenzotriazol-5-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indazole-6-carboxamide

C26H23FN6O3S — CID 134522508

IUPAC1-(4-fluorophenyl)-3-(3-methylbenzotriazol-5-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indazole-6-carboxamide
SMILESCn1nnc2ccc(-c3nn(-c4ccc(F)cc4)c4cc(C(=O)NC5(C)CCS(=O)(=O)C5)ccc34)cc21
InChIInChI=1S/C26H23FN6O3S/c1-26(11-12-37(35,36)15-26)28-25(34)17-3-9-20-22(14-17)33(19-7-5-18(27)6-8-19)30-24(20)16-4-10-21-23(13-16)32(2)31-29-21/h3-10,13-14H,11-12,15H2,1-2H3,(H,28,34)
InChIKeyFPZDGTCZXLHBJM-UHFFFAOYSA-N
MW518.57 g/mol
LogP3.42
Rot. Bonds4

About 1-(4-fluorophenyl)-3-(3-methylbenzotriazol-5-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indazole-6-carboxamide

1-(4-fluorophenyl)-3-(3-methylbenzotriazol-5-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indazole-6-carboxamide (PubChem CID 134522508) has the molecular formula C26H23FN6O3S and a molecular weight of 518.57 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-(3-methylbenzotriazol-5-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indazole-6-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-(3-methylbenzotriazol-5-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indazole-6-carboxamide
PubChem CID134522508
Molecular FormulaC26H23FN6O3S
Molecular Weight518.57 g/mol
Exact Mass518.15
IUPAC Name1-(4-fluorophenyl)-3-(3-methylbenzotriazol-5-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indazole-6-carboxamide
SMILESCn1nnc2ccc(-c3nn(-c4ccc(F)cc4)c4cc(C(=O)NC5(C)CCS(=O)(=O)C5)ccc34)cc21
InChIInChI=1S/C26H23FN6O3S/c1-26(11-12-37(35,36)15-26)28-25(34)17-3-9-20-22(14-17)33(19-7-5-18(27)6-8-19)30-24(20)16-4-10-21-23(13-16)32(2)31-29-21/h3-10,13-14H,11-12,15H2,1-2H3,(H,28,34)
InChIKeyFPZDGTCZXLHBJM-UHFFFAOYSA-N
XLogP3.42
TPSA111.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.57
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-(3-methylbenzotriazol-5-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indazole-6-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-3-(3-methylbenzotriazol-5-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indazole-6-carboxamide (CID 134522508) is 1-(4-fluorophenyl)-3-(3-methylbenzotriazol-5-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indazole-6-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-3-(3-methylbenzotriazol-5-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indazole-6-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-3-(3-methylbenzotriazol-5-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indazole-6-carboxamide is Cn1nnc2ccc(-c3nn(-c4ccc(F)cc4)c4cc(C(=O)NC5(C)CCS(=O)(=O)C5)ccc34)cc21.
What is the InChIKey of 1-(4-fluorophenyl)-3-(3-methylbenzotriazol-5-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indazole-6-carboxamide?
The InChIKey is FPZDGTCZXLHBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN6O3S/c1-26(11-12-37(35,36)15-26)28-25(34)17-3-9-20-22(14-17)33(19-7-5-18(27)6-8-19)30-24(20)16-4-10-21-23(13-16)32(2)31-29-21/h3-10,13-14H,11-12,15H2,1-2H3,(H,28,34).
What are the key properties of 1-(4-fluorophenyl)-3-(3-methylbenzotriazol-5-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indazole-6-carboxamide?
1-(4-fluorophenyl)-3-(3-methylbenzotriazol-5-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indazole-6-carboxamide has a molecular weight of 518.57 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-(3-methylbenzotriazol-5-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indazole-6-carboxamide is sourced from PubChem (CID 134522508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).