4-[5-chloro-3-(3-cyanophenyl)indazol-1-yl]-3-fluoro-N-methylsulfonylbenzamide

C22H14ClFN4O3S — CID 122458802

IUPAC4-[5-chloro-3-(3-cyanophenyl)indazol-1-yl]-3-fluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1ccc(-n2nc(-c3cccc(C#N)c3)c3cc(Cl)ccc32)c(F)c1
InChIInChI=1S/C22H14ClFN4O3S/c1-32(30,31)27-22(29)15-5-7-20(18(24)10-15)28-19-8-6-16(23)11-17(19)21(26-28)14-4-2-3-13(9-14)12-25/h2-11H,1H3,(H,27,29)
InChIKeyGBOQQCHPKRWHKI-UHFFFAOYSA-N
MW468.90 g/mol
LogP4.05
Rot. Bonds4

About 4-[5-chloro-3-(3-cyanophenyl)indazol-1-yl]-3-fluoro-N-methylsulfonylbenzamide

4-[5-chloro-3-(3-cyanophenyl)indazol-1-yl]-3-fluoro-N-methylsulfonylbenzamide (PubChem CID 122458802) has the molecular formula C22H14ClFN4O3S and a molecular weight of 468.90 g/mol. Its IUPAC name is 4-[5-chloro-3-(3-cyanophenyl)indazol-1-yl]-3-fluoro-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-[5-chloro-3-(3-cyanophenyl)indazol-1-yl]-3-fluoro-N-methylsulfonylbenzamide
PubChem CID122458802
Molecular FormulaC22H14ClFN4O3S
Molecular Weight468.90 g/mol
Exact Mass468.05
IUPAC Name4-[5-chloro-3-(3-cyanophenyl)indazol-1-yl]-3-fluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1ccc(-n2nc(-c3cccc(C#N)c3)c3cc(Cl)ccc32)c(F)c1
InChIInChI=1S/C22H14ClFN4O3S/c1-32(30,31)27-22(29)15-5-7-20(18(24)10-15)28-19-8-6-16(23)11-17(19)21(26-28)14-4-2-3-13(9-14)12-25/h2-11H,1H3,(H,27,29)
InChIKeyGBOQQCHPKRWHKI-UHFFFAOYSA-N
XLogP4.05
TPSA104.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.90
LogP ≤ 54.05
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-(3-cyanophenyl)indazol-1-yl]-3-fluoro-N-methylsulfonylbenzamide?
The IUPAC name of 4-[5-chloro-3-(3-cyanophenyl)indazol-1-yl]-3-fluoro-N-methylsulfonylbenzamide (CID 122458802) is 4-[5-chloro-3-(3-cyanophenyl)indazol-1-yl]-3-fluoro-N-methylsulfonylbenzamide.
What is the SMILES notation for 4-[5-chloro-3-(3-cyanophenyl)indazol-1-yl]-3-fluoro-N-methylsulfonylbenzamide?
The canonical SMILES for 4-[5-chloro-3-(3-cyanophenyl)indazol-1-yl]-3-fluoro-N-methylsulfonylbenzamide is CS(=O)(=O)NC(=O)c1ccc(-n2nc(-c3cccc(C#N)c3)c3cc(Cl)ccc32)c(F)c1.
What is the InChIKey of 4-[5-chloro-3-(3-cyanophenyl)indazol-1-yl]-3-fluoro-N-methylsulfonylbenzamide?
The InChIKey is GBOQQCHPKRWHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClFN4O3S/c1-32(30,31)27-22(29)15-5-7-20(18(24)10-15)28-19-8-6-16(23)11-17(19)21(26-28)14-4-2-3-13(9-14)12-25/h2-11H,1H3,(H,27,29).
What are the key properties of 4-[5-chloro-3-(3-cyanophenyl)indazol-1-yl]-3-fluoro-N-methylsulfonylbenzamide?
4-[5-chloro-3-(3-cyanophenyl)indazol-1-yl]-3-fluoro-N-methylsulfonylbenzamide has a molecular weight of 468.90 g/mol, XLogP of 4.05, 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-(3-cyanophenyl)indazol-1-yl]-3-fluoro-N-methylsulfonylbenzamide is sourced from PubChem (CID 122458802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).