3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indazole-6-carboxamide

C26H20ClF4N3O3S — CID 134522084

IUPAC3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indazole-6-carboxamide
SMILESCC1(NC(=O)c2ccc3c(-c4cc(C(F)(F)F)ccc4Cl)nn(-c4ccc(F)cc4)c3c2)CCS(=O)(=O)C1
InChIInChI=1S/C26H20ClF4N3O3S/c1-25(10-11-38(36,37)14-25)32-24(35)15-2-8-19-22(12-15)34(18-6-4-17(28)5-7-18)33-23(19)20-13-16(26(29,30)31)3-9-21(20)27/h2-9,12-13H,10-11,14H2,1H3,(H,32,35)
InChIKeyXYFRVPURJJCOBW-UHFFFAOYSA-N
MW565.98 g/mol
LogP5.81
Rot. Bonds4

About 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indazole-6-carboxamide

3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indazole-6-carboxamide (PubChem CID 134522084) has the molecular formula C26H20ClF4N3O3S and a molecular weight of 565.98 g/mol. Its IUPAC name is 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indazole-6-carboxamide.

Molecular Properties

Compound Name3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indazole-6-carboxamide
PubChem CID134522084
Molecular FormulaC26H20ClF4N3O3S
Molecular Weight565.98 g/mol
Exact Mass565.09
IUPAC Name3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indazole-6-carboxamide
SMILESCC1(NC(=O)c2ccc3c(-c4cc(C(F)(F)F)ccc4Cl)nn(-c4ccc(F)cc4)c3c2)CCS(=O)(=O)C1
InChIInChI=1S/C26H20ClF4N3O3S/c1-25(10-11-38(36,37)14-25)32-24(35)15-2-8-19-22(12-15)34(18-6-4-17(28)5-7-18)33-23(19)20-13-16(26(29,30)31)3-9-21(20)27/h2-9,12-13H,10-11,14H2,1H3,(H,32,35)
InChIKeyXYFRVPURJJCOBW-UHFFFAOYSA-N
XLogP5.81
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.98
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[3-(2-chlorophenyl)-6-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]indazol-1-yl]benzoate
CID 134522546
methyl 3-[3-(2-chlorophenyl)-6-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]indazol-1-yl]benzoate
CID 146230610
4-chloro-3-[1-(4-fluorophenyl)-6-[2-(3-methyl-1,1-dioxothiolan-3-yl)acetyl]indazol-3-yl]benzamide
CID 159628974
3-(3-chlorophenyl)-N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(4-fluorophenyl)indazole-6-carboxamide
CID 134522509
3-bromo-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indole-6-carboxamide
CID 139465037
3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-(4-hydroxy-1,1-dioxothiolan-3-yl)indazole-6-carboxamide
CID 134522049
3-(2-chlorophenyl)-N-(1-cyanocyclopropyl)-1-(4-fluorophenyl)indazole-6-carboxamide
CID 134522594
3-(2-chloro-5-cyanophenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indazole-6-carboxamide
CID 134522656
3-(1,3-benzodioxol-5-yl)-N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(4-fluorophenyl)indazole-6-carboxamide
CID 134522483
3-(2-chlorophenyl)-1-(5-fluoropyrimidin-2-yl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indole-6-carboxamide
CID 156600955
3-(2-chlorophenyl)-N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(1,3-thiazol-4-yl)indazole-6-carboxamide
CID 134522099
3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-(oxetan-3-yl)indazole-6-carboxamide
CID 134522059

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indazole-6-carboxamide?
The IUPAC name of 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indazole-6-carboxamide (CID 134522084) is 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indazole-6-carboxamide.
What is the SMILES notation for 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indazole-6-carboxamide?
The canonical SMILES for 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indazole-6-carboxamide is CC1(NC(=O)c2ccc3c(-c4cc(C(F)(F)F)ccc4Cl)nn(-c4ccc(F)cc4)c3c2)CCS(=O)(=O)C1.
What is the InChIKey of 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indazole-6-carboxamide?
The InChIKey is XYFRVPURJJCOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF4N3O3S/c1-25(10-11-38(36,37)14-25)32-24(35)15-2-8-19-22(12-15)34(18-6-4-17(28)5-7-18)33-23(19)20-13-16(26(29,30)31)3-9-21(20)27/h2-9,12-13H,10-11,14H2,1H3,(H,32,35).
What are the key properties of 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indazole-6-carboxamide?
3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indazole-6-carboxamide has a molecular weight of 565.98 g/mol, XLogP of 5.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indazole-6-carboxamide is sourced from PubChem (CID 134522084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).