3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[3-(hydroxymethyl)-1,1-dioxothiolan-3-yl]indazole-6-carboxamide

C25H21ClFN3O4S — CID 134522571

IUPAC3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[3-(hydroxymethyl)-1,1-dioxothiolan-3-yl]indazole-6-carboxamide
SMILESO=C(NC1(CO)CCS(=O)(=O)C1)c1ccc2c(-c3ccccc3Cl)nn(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C25H21ClFN3O4S/c26-21-4-2-1-3-19(21)23-20-10-5-16(24(32)28-25(14-31)11-12-35(33,34)15-25)13-22(20)30(29-23)18-8-6-17(27)7-9-18/h1-10,13,31H,11-12,14-15H2,(H,28,32)
InChIKeyPYVPQAXOEARNQC-UHFFFAOYSA-N
MW513.98 g/mol
LogP3.76
Rot. Bonds5

About 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[3-(hydroxymethyl)-1,1-dioxothiolan-3-yl]indazole-6-carboxamide

3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[3-(hydroxymethyl)-1,1-dioxothiolan-3-yl]indazole-6-carboxamide (PubChem CID 134522571) has the molecular formula C25H21ClFN3O4S and a molecular weight of 513.98 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[3-(hydroxymethyl)-1,1-dioxothiolan-3-yl]indazole-6-carboxamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[3-(hydroxymethyl)-1,1-dioxothiolan-3-yl]indazole-6-carboxamide
PubChem CID134522571
Molecular FormulaC25H21ClFN3O4S
Molecular Weight513.98 g/mol
Exact Mass513.09
IUPAC Name3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[3-(hydroxymethyl)-1,1-dioxothiolan-3-yl]indazole-6-carboxamide
SMILESO=C(NC1(CO)CCS(=O)(=O)C1)c1ccc2c(-c3ccccc3Cl)nn(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C25H21ClFN3O4S/c26-21-4-2-1-3-19(21)23-20-10-5-16(24(32)28-25(14-31)11-12-35(33,34)15-25)13-22(20)30(29-23)18-8-6-17(27)7-9-18/h1-10,13,31H,11-12,14-15H2,(H,28,32)
InChIKeyPYVPQAXOEARNQC-UHFFFAOYSA-N
XLogP3.76
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.98
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[3-(hydroxymethyl)-1,1-dioxothiolan-3-yl]indazole-6-carboxamide?
The IUPAC name of 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[3-(hydroxymethyl)-1,1-dioxothiolan-3-yl]indazole-6-carboxamide (CID 134522571) is 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[3-(hydroxymethyl)-1,1-dioxothiolan-3-yl]indazole-6-carboxamide.
What is the SMILES notation for 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[3-(hydroxymethyl)-1,1-dioxothiolan-3-yl]indazole-6-carboxamide?
The canonical SMILES for 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[3-(hydroxymethyl)-1,1-dioxothiolan-3-yl]indazole-6-carboxamide is O=C(NC1(CO)CCS(=O)(=O)C1)c1ccc2c(-c3ccccc3Cl)nn(-c3ccc(F)cc3)c2c1.
What is the InChIKey of 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[3-(hydroxymethyl)-1,1-dioxothiolan-3-yl]indazole-6-carboxamide?
The InChIKey is PYVPQAXOEARNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN3O4S/c26-21-4-2-1-3-19(21)23-20-10-5-16(24(32)28-25(14-31)11-12-35(33,34)15-25)13-22(20)30(29-23)18-8-6-17(27)7-9-18/h1-10,13,31H,11-12,14-15H2,(H,28,32).
What are the key properties of 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[3-(hydroxymethyl)-1,1-dioxothiolan-3-yl]indazole-6-carboxamide?
3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[3-(hydroxymethyl)-1,1-dioxothiolan-3-yl]indazole-6-carboxamide has a molecular weight of 513.98 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[3-(hydroxymethyl)-1,1-dioxothiolan-3-yl]indazole-6-carboxamide is sourced from PubChem (CID 134522571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).