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

C25H21ClFN3O3S — CID 142354450

IUPAC3-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-1-[(4-fluorophenyl)methyl]indazole-6-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1ccc2c(-c3ccccc3Cl)nn(Cc3ccc(F)cc3)c2c1
InChIInChI=1S/C25H21ClFN3O3S/c26-22-4-2-1-3-20(22)24-21-10-7-17(25(31)28-19-11-12-34(32,33)15-19)13-23(21)30(29-24)14-16-5-8-18(27)9-6-16/h1-10,13,19H,11-12,14-15H2,(H,28,31)
InChIKeyYLYVHYDVPZLUAQ-UHFFFAOYSA-N
MW497.98 g/mol
LogP4.46
Rot. Bonds5

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

3-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-1-[(4-fluorophenyl)methyl]indazole-6-carboxamide (PubChem CID 142354450) 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)-1-[(4-fluorophenyl)methyl]indazole-6-carboxamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-1-[(4-fluorophenyl)methyl]indazole-6-carboxamide
PubChem CID142354450
Molecular FormulaC25H21ClFN3O3S
Molecular Weight497.98 g/mol
Exact Mass497.10
IUPAC Name3-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-1-[(4-fluorophenyl)methyl]indazole-6-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1ccc2c(-c3ccccc3Cl)nn(Cc3ccc(F)cc3)c2c1
InChIInChI=1S/C25H21ClFN3O3S/c26-22-4-2-1-3-20(22)24-21-10-7-17(25(31)28-19-11-12-34(32,33)15-19)13-23(21)30(29-24)14-16-5-8-18(27)9-6-16/h1-10,13,19H,11-12,14-15H2,(H,28,31)
InChIKeyYLYVHYDVPZLUAQ-UHFFFAOYSA-N
XLogP4.46
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 ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-(3-chlorophenyl)-1-(1,1-dioxidotetrahydrothiophen-3-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 17015945
1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-N-cyclopropylsulfonylindazole-3,6-dicarboxamide
CID 118322352
1-(2-((2S,4R)-2-((2'-Chloro-2,4',5'-trifluoro-[1,1'-biphenyl]-3-yl)carbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-1H-indazole-3-carboxamide
CID 118323401
6-N-benzyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3,6-dicarboxamide
CID 130299712
1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide
CID 130299975
1-[2-[[2-[3-(2-Chlorophenyl)-2-fluoroanilino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide
CID 130300111
US10947222, Example 1
CID 134521913
US10947222, Example 47
CID 134521957
US11104690, Example 86
CID 134522043
US11104690, Example 89
CID 134522045
US11104690, Example 60
CID 134522051
US11104690, Example 21
CID 134522059

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-1-[(4-fluorophenyl)methyl]indazole-6-carboxamide?
The IUPAC name of 3-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-1-[(4-fluorophenyl)methyl]indazole-6-carboxamide (CID 142354450) is 3-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-1-[(4-fluorophenyl)methyl]indazole-6-carboxamide.
What is the SMILES notation for 3-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-1-[(4-fluorophenyl)methyl]indazole-6-carboxamide?
The canonical SMILES for 3-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-1-[(4-fluorophenyl)methyl]indazole-6-carboxamide is O=C(NC1CCS(=O)(=O)C1)c1ccc2c(-c3ccccc3Cl)nn(Cc3ccc(F)cc3)c2c1.
What is the InChIKey of 3-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-1-[(4-fluorophenyl)methyl]indazole-6-carboxamide?
The InChIKey is YLYVHYDVPZLUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN3O3S/c26-22-4-2-1-3-20(22)24-21-10-7-17(25(31)28-19-11-12-34(32,33)15-19)13-23(21)30(29-24)14-16-5-8-18(27)9-6-16/h1-10,13,19H,11-12,14-15H2,(H,28,31).
What are the key properties of 3-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-1-[(4-fluorophenyl)methyl]indazole-6-carboxamide?
3-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-1-[(4-fluorophenyl)methyl]indazole-6-carboxamide has a molecular weight of 497.98 g/mol, XLogP of 4.46, 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)-1-[(4-fluorophenyl)methyl]indazole-6-carboxamide is sourced from PubChem (CID 142354450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).