5-chloro-2-fluoro-N-methylsulfonyl-4-[3-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl]benzamide

C22H14ClF4N3O3S — CID 135357087

IUPAC5-chloro-2-fluoro-N-methylsulfonyl-4-[3-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl]benzamide
SMILESCS(=O)(=O)NC(=O)c1cc(Cl)c(-n2cc(-c3cccc(C(F)(F)F)c3)c3cccnc32)cc1F
InChIInChI=1S/C22H14ClF4N3O3S/c1-34(32,33)29-21(31)15-9-17(23)19(10-18(15)24)30-11-16(14-6-3-7-28-20(14)30)12-4-2-5-13(8-12)22(25,26)27/h2-11H,1H3,(H,29,31)
InChIKeyXEGBWMSTKBYSGH-UHFFFAOYSA-N
MW511.88 g/mol
LogP5.19
Rot. Bonds4

About 5-chloro-2-fluoro-N-methylsulfonyl-4-[3-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl]benzamide

5-chloro-2-fluoro-N-methylsulfonyl-4-[3-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl]benzamide (PubChem CID 135357087) has the molecular formula C22H14ClF4N3O3S and a molecular weight of 511.88 g/mol. Its IUPAC name is 5-chloro-2-fluoro-N-methylsulfonyl-4-[3-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl]benzamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-N-methylsulfonyl-4-[3-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl]benzamide
PubChem CID135357087
Molecular FormulaC22H14ClF4N3O3S
Molecular Weight511.88 g/mol
Exact Mass511.04
IUPAC Name5-chloro-2-fluoro-N-methylsulfonyl-4-[3-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl]benzamide
SMILESCS(=O)(=O)NC(=O)c1cc(Cl)c(-n2cc(-c3cccc(C(F)(F)F)c3)c3cccnc32)cc1F
InChIInChI=1S/C22H14ClF4N3O3S/c1-34(32,33)29-21(31)15-9-17(23)19(10-18(15)24)30-11-16(14-6-3-7-28-20(14)30)12-4-2-5-13(8-12)22(25,26)27/h2-11H,1H3,(H,29,31)
InChIKeyXEGBWMSTKBYSGH-UHFFFAOYSA-N
XLogP5.19
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.88
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-N-methylsulfonyl-4-[3-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl]benzamide?
The IUPAC name of 5-chloro-2-fluoro-N-methylsulfonyl-4-[3-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl]benzamide (CID 135357087) is 5-chloro-2-fluoro-N-methylsulfonyl-4-[3-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl]benzamide.
What is the SMILES notation for 5-chloro-2-fluoro-N-methylsulfonyl-4-[3-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl]benzamide?
The canonical SMILES for 5-chloro-2-fluoro-N-methylsulfonyl-4-[3-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl]benzamide is CS(=O)(=O)NC(=O)c1cc(Cl)c(-n2cc(-c3cccc(C(F)(F)F)c3)c3cccnc32)cc1F.
What is the InChIKey of 5-chloro-2-fluoro-N-methylsulfonyl-4-[3-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl]benzamide?
The InChIKey is XEGBWMSTKBYSGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF4N3O3S/c1-34(32,33)29-21(31)15-9-17(23)19(10-18(15)24)30-11-16(14-6-3-7-28-20(14)30)12-4-2-5-13(8-12)22(25,26)27/h2-11H,1H3,(H,29,31).
What are the key properties of 5-chloro-2-fluoro-N-methylsulfonyl-4-[3-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl]benzamide?
5-chloro-2-fluoro-N-methylsulfonyl-4-[3-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl]benzamide has a molecular weight of 511.88 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-N-methylsulfonyl-4-[3-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl]benzamide is sourced from PubChem (CID 135357087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).