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

C22H13ClF2N4O3S — CID 122458634

IUPAC4-[5-chloro-3-(2,4-difluorophenyl)indazol-1-yl]-3-cyano-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1ccc(-n2nc(-c3ccc(F)cc3F)c3cc(Cl)ccc32)c(C#N)c1
InChIInChI=1S/C22H13ClF2N4O3S/c1-33(31,32)28-22(30)12-2-6-19(13(8-12)11-26)29-20-7-3-14(23)9-17(20)21(27-29)16-5-4-15(24)10-18(16)25/h2-10H,1H3,(H,28,30)
InChIKeyQBWRRVSVOAPIEC-UHFFFAOYSA-N
MW486.89 g/mol
LogP4.19
Rot. Bonds4

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

4-[5-chloro-3-(2,4-difluorophenyl)indazol-1-yl]-3-cyano-N-methylsulfonylbenzamide (PubChem CID 122458634) has the molecular formula C22H13ClF2N4O3S and a molecular weight of 486.89 g/mol. Its IUPAC name is 4-[5-chloro-3-(2,4-difluorophenyl)indazol-1-yl]-3-cyano-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-[5-chloro-3-(2,4-difluorophenyl)indazol-1-yl]-3-cyano-N-methylsulfonylbenzamide
PubChem CID122458634
Molecular FormulaC22H13ClF2N4O3S
Molecular Weight486.89 g/mol
Exact Mass486.04
IUPAC Name4-[5-chloro-3-(2,4-difluorophenyl)indazol-1-yl]-3-cyano-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1ccc(-n2nc(-c3ccc(F)cc3F)c3cc(Cl)ccc32)c(C#N)c1
InChIInChI=1S/C22H13ClF2N4O3S/c1-33(31,32)28-22(30)12-2-6-19(13(8-12)11-26)29-20-7-3-14(23)9-17(20)21(27-29)16-5-4-15(24)10-18(16)25/h2-10H,1H3,(H,28,30)
InChIKeyQBWRRVSVOAPIEC-UHFFFAOYSA-N
XLogP4.19
TPSA104.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.89
LogP ≤ 54.19
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-(2,4-difluorophenyl)indazol-1-yl]-3-cyano-N-methylsulfonylbenzamide?
The IUPAC name of 4-[5-chloro-3-(2,4-difluorophenyl)indazol-1-yl]-3-cyano-N-methylsulfonylbenzamide (CID 122458634) is 4-[5-chloro-3-(2,4-difluorophenyl)indazol-1-yl]-3-cyano-N-methylsulfonylbenzamide.
What is the SMILES notation for 4-[5-chloro-3-(2,4-difluorophenyl)indazol-1-yl]-3-cyano-N-methylsulfonylbenzamide?
The canonical SMILES for 4-[5-chloro-3-(2,4-difluorophenyl)indazol-1-yl]-3-cyano-N-methylsulfonylbenzamide is CS(=O)(=O)NC(=O)c1ccc(-n2nc(-c3ccc(F)cc3F)c3cc(Cl)ccc32)c(C#N)c1.
What is the InChIKey of 4-[5-chloro-3-(2,4-difluorophenyl)indazol-1-yl]-3-cyano-N-methylsulfonylbenzamide?
The InChIKey is QBWRRVSVOAPIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClF2N4O3S/c1-33(31,32)28-22(30)12-2-6-19(13(8-12)11-26)29-20-7-3-14(23)9-17(20)21(27-29)16-5-4-15(24)10-18(16)25/h2-10H,1H3,(H,28,30).
What are the key properties of 4-[5-chloro-3-(2,4-difluorophenyl)indazol-1-yl]-3-cyano-N-methylsulfonylbenzamide?
4-[5-chloro-3-(2,4-difluorophenyl)indazol-1-yl]-3-cyano-N-methylsulfonylbenzamide has a molecular weight of 486.89 g/mol, XLogP of 4.19, 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-(2,4-difluorophenyl)indazol-1-yl]-3-cyano-N-methylsulfonylbenzamide is sourced from PubChem (CID 122458634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).