4-[5-chloro-3-[2-(trifluoromethyl)phenyl]indazol-1-yl]-3-cyano-N-methylsulfonylbenzamide

C23H14ClF3N4O3S — CID 135357199

IUPAC4-[5-chloro-3-[2-(trifluoromethyl)phenyl]indazol-1-yl]-3-cyano-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1ccc(-n2nc(-c3ccccc3C(F)(F)F)c3cc(Cl)ccc32)c(C#N)c1
InChIInChI=1S/C23H14ClF3N4O3S/c1-35(33,34)30-22(32)13-6-8-19(14(10-13)12-28)31-20-9-7-15(24)11-17(20)21(29-31)16-4-2-3-5-18(16)23(25,26)27/h2-11H,1H3,(H,30,32)
InChIKeySYYQQCGMEPCLSC-UHFFFAOYSA-N
MW518.90 g/mol
LogP4.93
Rot. Bonds4

About 4-[5-chloro-3-[2-(trifluoromethyl)phenyl]indazol-1-yl]-3-cyano-N-methylsulfonylbenzamide

4-[5-chloro-3-[2-(trifluoromethyl)phenyl]indazol-1-yl]-3-cyano-N-methylsulfonylbenzamide (PubChem CID 135357199) has the molecular formula C23H14ClF3N4O3S and a molecular weight of 518.90 g/mol. Its IUPAC name is 4-[5-chloro-3-[2-(trifluoromethyl)phenyl]indazol-1-yl]-3-cyano-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-[5-chloro-3-[2-(trifluoromethyl)phenyl]indazol-1-yl]-3-cyano-N-methylsulfonylbenzamide
PubChem CID135357199
Molecular FormulaC23H14ClF3N4O3S
Molecular Weight518.90 g/mol
Exact Mass518.04
IUPAC Name4-[5-chloro-3-[2-(trifluoromethyl)phenyl]indazol-1-yl]-3-cyano-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1ccc(-n2nc(-c3ccccc3C(F)(F)F)c3cc(Cl)ccc32)c(C#N)c1
InChIInChI=1S/C23H14ClF3N4O3S/c1-35(33,34)30-22(32)13-6-8-19(14(10-13)12-28)31-20-9-7-15(24)11-17(20)21(29-31)16-4-2-3-5-18(16)23(25,26)27/h2-11H,1H3,(H,30,32)
InChIKeySYYQQCGMEPCLSC-UHFFFAOYSA-N
XLogP4.93
TPSA104.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.90
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-3-[2-(trifluoromethyl)phenyl]indazol-1-yl]-3-cyano-N-methylsulfonylbenzamide?
The IUPAC name of 4-[5-chloro-3-[2-(trifluoromethyl)phenyl]indazol-1-yl]-3-cyano-N-methylsulfonylbenzamide (CID 135357199) is 4-[5-chloro-3-[2-(trifluoromethyl)phenyl]indazol-1-yl]-3-cyano-N-methylsulfonylbenzamide.
What is the SMILES notation for 4-[5-chloro-3-[2-(trifluoromethyl)phenyl]indazol-1-yl]-3-cyano-N-methylsulfonylbenzamide?
The canonical SMILES for 4-[5-chloro-3-[2-(trifluoromethyl)phenyl]indazol-1-yl]-3-cyano-N-methylsulfonylbenzamide is CS(=O)(=O)NC(=O)c1ccc(-n2nc(-c3ccccc3C(F)(F)F)c3cc(Cl)ccc32)c(C#N)c1.
What is the InChIKey of 4-[5-chloro-3-[2-(trifluoromethyl)phenyl]indazol-1-yl]-3-cyano-N-methylsulfonylbenzamide?
The InChIKey is SYYQQCGMEPCLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClF3N4O3S/c1-35(33,34)30-22(32)13-6-8-19(14(10-13)12-28)31-20-9-7-15(24)11-17(20)21(29-31)16-4-2-3-5-18(16)23(25,26)27/h2-11H,1H3,(H,30,32).
What are the key properties of 4-[5-chloro-3-[2-(trifluoromethyl)phenyl]indazol-1-yl]-3-cyano-N-methylsulfonylbenzamide?
4-[5-chloro-3-[2-(trifluoromethyl)phenyl]indazol-1-yl]-3-cyano-N-methylsulfonylbenzamide has a molecular weight of 518.90 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-3-[2-(trifluoromethyl)phenyl]indazol-1-yl]-3-cyano-N-methylsulfonylbenzamide is sourced from PubChem (CID 135357199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).