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

C25H21ClFN3O3S — CID 134522515

IUPAC3-(2-chlorophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-1-(4-fluorophenyl)indazole-6-carboxamide
SMILESO=C(NCC1CCS(=O)(=O)C1)c1ccc2c(-c3ccccc3Cl)nn(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C25H21ClFN3O3S/c26-22-4-2-1-3-20(22)24-21-10-5-17(25(31)28-14-16-11-12-34(32,33)15-16)13-23(21)30(29-24)19-8-6-18(27)7-9-19/h1-10,13,16H,11-12,14-15H2,(H,28,31)
InChIKeyMVUZVUTWAFLOGV-UHFFFAOYSA-N
MW497.98 g/mol
LogP4.65
Rot. Bonds5

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

3-(2-chlorophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-1-(4-fluorophenyl)indazole-6-carboxamide (PubChem CID 134522515) has the molecular formula C25H21ClFN3O3S and a molecular weight of 497.98 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-1-(4-fluorophenyl)indazole-6-carboxamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-1-(4-fluorophenyl)indazole-6-carboxamide
PubChem CID134522515
Molecular FormulaC25H21ClFN3O3S
Molecular Weight497.98 g/mol
Exact Mass497.10
IUPAC Name3-(2-chlorophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-1-(4-fluorophenyl)indazole-6-carboxamide
SMILESO=C(NCC1CCS(=O)(=O)C1)c1ccc2c(-c3ccccc3Cl)nn(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C25H21ClFN3O3S/c26-22-4-2-1-3-20(22)24-21-10-5-17(25(31)28-14-16-11-12-34(32,33)15-16)13-23(21)30(29-24)19-8-6-18(27)7-9-19/h1-10,13,16H,11-12,14-15H2,(H,28,31)
InChIKeyMVUZVUTWAFLOGV-UHFFFAOYSA-N
XLogP4.65
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.98
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-1-(4-fluorophenyl)indazole-6-carboxamide?
The IUPAC name of 3-(2-chlorophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-1-(4-fluorophenyl)indazole-6-carboxamide (CID 134522515) is 3-(2-chlorophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-1-(4-fluorophenyl)indazole-6-carboxamide.
What is the SMILES notation for 3-(2-chlorophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-1-(4-fluorophenyl)indazole-6-carboxamide?
The canonical SMILES for 3-(2-chlorophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-1-(4-fluorophenyl)indazole-6-carboxamide is O=C(NCC1CCS(=O)(=O)C1)c1ccc2c(-c3ccccc3Cl)nn(-c3ccc(F)cc3)c2c1.
What is the InChIKey of 3-(2-chlorophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-1-(4-fluorophenyl)indazole-6-carboxamide?
The InChIKey is MVUZVUTWAFLOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN3O3S/c26-22-4-2-1-3-20(22)24-21-10-5-17(25(31)28-14-16-11-12-34(32,33)15-16)13-23(21)30(29-24)19-8-6-18(27)7-9-19/h1-10,13,16H,11-12,14-15H2,(H,28,31).
What are the key properties of 3-(2-chlorophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-1-(4-fluorophenyl)indazole-6-carboxamide?
3-(2-chlorophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-1-(4-fluorophenyl)indazole-6-carboxamide has a molecular weight of 497.98 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-1-(4-fluorophenyl)indazole-6-carboxamide is sourced from PubChem (CID 134522515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).