5-chloro-4-[5-chloro-3-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]-2-fluoro-N-methylsulfonylbenzamide

C22H16Cl2FN3O4S — CID 135357061

IUPAC5-chloro-4-[5-chloro-3-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]-2-fluoro-N-methylsulfonylbenzamide
SMILESCOc1ccc(-c2cn(-c3cc(F)c(C(=O)NS(C)(=O)=O)cc3Cl)c3ncc(Cl)cc23)cc1
InChIInChI=1S/C22H16Cl2FN3O4S/c1-32-14-5-3-12(4-6-14)17-11-28(21-15(17)7-13(23)10-26-21)20-9-19(25)16(8-18(20)24)22(29)27-33(2,30)31/h3-11H,1-2H3,(H,27,29)
InChIKeyJTQASHMFKFXLNH-UHFFFAOYSA-N
MW508.36 g/mol
LogP4.84
Rot. Bonds5

About 5-chloro-4-[5-chloro-3-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]-2-fluoro-N-methylsulfonylbenzamide

5-chloro-4-[5-chloro-3-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]-2-fluoro-N-methylsulfonylbenzamide (PubChem CID 135357061) has the molecular formula C22H16Cl2FN3O4S and a molecular weight of 508.36 g/mol. Its IUPAC name is 5-chloro-4-[5-chloro-3-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]-2-fluoro-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name5-chloro-4-[5-chloro-3-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]-2-fluoro-N-methylsulfonylbenzamide
PubChem CID135357061
Molecular FormulaC22H16Cl2FN3O4S
Molecular Weight508.36 g/mol
Exact Mass507.02
IUPAC Name5-chloro-4-[5-chloro-3-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]-2-fluoro-N-methylsulfonylbenzamide
SMILESCOc1ccc(-c2cn(-c3cc(F)c(C(=O)NS(C)(=O)=O)cc3Cl)c3ncc(Cl)cc23)cc1
InChIInChI=1S/C22H16Cl2FN3O4S/c1-32-14-5-3-12(4-6-14)17-11-28(21-15(17)7-13(23)10-26-21)20-9-19(25)16(8-18(20)24)22(29)27-33(2,30)31/h3-11H,1-2H3,(H,27,29)
InChIKeyJTQASHMFKFXLNH-UHFFFAOYSA-N
XLogP4.84
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.36
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-4-[3-(4-chloro-2-fluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]-2-fluoro-N-methylsulfonylbenzamide
CID 135357113
5-chloro-2-fluoro-N-methylsulfonyl-4-[3-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl]benzamide
CID 135357087
5-chloro-4-[5-chloro-3-[4-(trifluoromethyl)phenyl]indazol-1-yl]-2-fluoro-N-methylsulfonylbenzamide
CID 135356895
5-chloro-4-[5-chloro-3-(4-methylphenyl)indazol-1-yl]-2-fluoro-N-methylsulfonylbenzamide
CID 160591998
5-chloro-4-[5-chloro-3-(1-methylpyrazol-4-yl)indazol-1-yl]-2-fluoro-N-methylsulfonylbenzamide
CID 135356866
5-chloro-4-[3-chloro-5-(2-methylpropoxy)indazol-1-yl]-2-fluoro-N-methylsulfonylbenzamide
CID 122458711
4-[5-chloro-6-(2,4,6-trichlorophenoxy)-3-pyridinyl]-2,5-difluoro-N-methylsulfonylbenzamide
CID 122422604
methyl 1-[2-chloro-5-fluoro-4-(methylsulfonylcarbamoyl)phenyl]-6-phenylmethoxyindazole-3-carboxylate
CID 122458775
4-[5-chloro-6-(2,6-dichloro-4-fluorophenoxy)-3-pyridinyl]-2,5-difluoro-N-methylsulfonylbenzamide
CID 122422581
4-[(3,4-dichlorophenoxy)methyl]-2,5-difluoro-N-methylsulfonylbenzamide
CID 66667669
4-[5-chloro-6-(6-chloro-2-fluoro-3-methylphenoxy)-3-pyridinyl]-2-fluoro-5-methyl-N-methylsulfonylbenzamide
CID 122422370
4-[5-chloro-6-(2,3,4-trifluorophenoxy)-3-pyridinyl]-2-fluoro-5-methyl-N-methylsulfonylbenzamide
CID 122422434

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[5-chloro-3-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]-2-fluoro-N-methylsulfonylbenzamide?
The IUPAC name of 5-chloro-4-[5-chloro-3-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]-2-fluoro-N-methylsulfonylbenzamide (CID 135357061) is 5-chloro-4-[5-chloro-3-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]-2-fluoro-N-methylsulfonylbenzamide.
What is the SMILES notation for 5-chloro-4-[5-chloro-3-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]-2-fluoro-N-methylsulfonylbenzamide?
The canonical SMILES for 5-chloro-4-[5-chloro-3-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]-2-fluoro-N-methylsulfonylbenzamide is COc1ccc(-c2cn(-c3cc(F)c(C(=O)NS(C)(=O)=O)cc3Cl)c3ncc(Cl)cc23)cc1.
What is the InChIKey of 5-chloro-4-[5-chloro-3-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]-2-fluoro-N-methylsulfonylbenzamide?
The InChIKey is JTQASHMFKFXLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2FN3O4S/c1-32-14-5-3-12(4-6-14)17-11-28(21-15(17)7-13(23)10-26-21)20-9-19(25)16(8-18(20)24)22(29)27-33(2,30)31/h3-11H,1-2H3,(H,27,29).
What are the key properties of 5-chloro-4-[5-chloro-3-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]-2-fluoro-N-methylsulfonylbenzamide?
5-chloro-4-[5-chloro-3-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]-2-fluoro-N-methylsulfonylbenzamide has a molecular weight of 508.36 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[5-chloro-3-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]-2-fluoro-N-methylsulfonylbenzamide is sourced from PubChem (CID 135357061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).