(5-methylsulfonyl-2-phenylmethoxyphenyl)-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone

C23H19F3N2O4S — CID 53319906

IUPAC(5-methylsulfonyl-2-phenylmethoxyphenyl)-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone
SMILESCS(=O)(=O)c1ccc(OCc2ccccc2)c(C(=O)N2Cc3cc(C(F)(F)F)cnc3C2)c1
InChIInChI=1S/C23H19F3N2O4S/c1-33(30,31)18-7-8-21(32-14-15-5-3-2-4-6-15)19(10-18)22(29)28-12-16-9-17(23(24,25)26)11-27-20(16)13-28/h2-11H,12-14H2,1H3
InChIKeyPKYPYFWOAAMLCH-UHFFFAOYSA-N
MW476.48 g/mol
LogP4.24
Rot. Bonds5

About (5-methylsulfonyl-2-phenylmethoxyphenyl)-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone

(5-methylsulfonyl-2-phenylmethoxyphenyl)-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone (PubChem CID 53319906) has the molecular formula C23H19F3N2O4S and a molecular weight of 476.48 g/mol. Its IUPAC name is (5-methylsulfonyl-2-phenylmethoxyphenyl)-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone.

Molecular Properties

Compound Name(5-methylsulfonyl-2-phenylmethoxyphenyl)-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone
PubChem CID53319906
Molecular FormulaC23H19F3N2O4S
Molecular Weight476.48 g/mol
Exact Mass476.10
IUPAC Name(5-methylsulfonyl-2-phenylmethoxyphenyl)-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone
SMILESCS(=O)(=O)c1ccc(OCc2ccccc2)c(C(=O)N2Cc3cc(C(F)(F)F)cnc3C2)c1
InChIInChI=1S/C23H19F3N2O4S/c1-33(30,31)18-7-8-21(32-14-15-5-3-2-4-6-15)19(10-18)22(29)28-12-16-9-17(23(24,25)26)11-27-20(16)13-28/h2-11H,12-14H2,1H3
InChIKeyPKYPYFWOAAMLCH-UHFFFAOYSA-N
XLogP4.24
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.48
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Bitopertin
CID 24946690
(S)-(5-(methylsulfonyl)-2-(1,1,1-trifluoropropan-2-yloxy)phenyl)(5-(pyridin-4-yl)isoindolin-2-yl)methanone
CID 11518805
(2-isobutoxy-5-(methylsulfonyl)phenyl)(3-(trifluoromethyl)-5H-pyrrolo[3,4-b]pyridin-6(7H)-yl)methanone
CID 11597407
(S)-(5-(methylsulfonyl)-2-(1,1,1-trifluoropropan-2-yloxy)phenyl)(3-(trifluoromethyl)-5H-pyrrolo[3,4-b]pyridin-6(7H)-yl)methanone
CID 11691531
rac-[5-Methanesulfonyl-2-(2,2,2-trifluoro-1-methyl-ethoxy)-phenyl]-[4-(6-trifluoromethylpyridin-3-yl)-piperazin-1-yl]-methanone
CID 46837246
rac-[5-Methanesulfonyl-2-(2,2,2-trifluoro-1-methyl-ethoxy)-phenyl]-[4-(5-trifluoromethylpyridin-2-yl)-piperazin-1-yl]-methanone
CID 46839300
Bitopertin R-Enantiomer
CID 49798777
(S)-(5-(methylsulfonyl)-2-(1,1,1-trifluoropropan-2-yloxy)phenyl)(5-(pyridin-2-yl)isoindolin-2-yl)methanone
CID 53317349
(S)-(5-(methylsulfonyl)-2-(1,1,1-trifluoropropan-2-yloxy)phenyl)(6-(trifluoromethyl)-1H-pyrrolo[3,4-c]pyridin-2(3H)-yl)methanone
CID 53319952
(S)-(5-(methylsulfonyl)-2-(1,1,1-trifluoropropan-2-yloxy)phenyl)(2-(trifluoromethyl)-5H-pyrrolo[3,4-b]pyridin-6(7H)-yl)methanone
CID 53321256
(5-(methylsulfonyl)-2-(3,3,3-trifluoropropoxy)phenyl)(3-(trifluoromethyl)-5H-pyrrolo[3,4-b]pyridin-6(7H)-yl)methanone
CID 53323870
(2-isopropoxy-5-(methylsulfonyl)phenyl)(3-(trifluoromethyl)-5H-pyrrolo[3,4-b]pyridin-6(7H)-yl)methanone
CID 53323918

Frequently Asked Questions

What is the IUPAC name of (5-methylsulfonyl-2-phenylmethoxyphenyl)-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone?
The IUPAC name of (5-methylsulfonyl-2-phenylmethoxyphenyl)-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone (CID 53319906) is (5-methylsulfonyl-2-phenylmethoxyphenyl)-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone.
What is the SMILES notation for (5-methylsulfonyl-2-phenylmethoxyphenyl)-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone?
The canonical SMILES for (5-methylsulfonyl-2-phenylmethoxyphenyl)-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone is CS(=O)(=O)c1ccc(OCc2ccccc2)c(C(=O)N2Cc3cc(C(F)(F)F)cnc3C2)c1.
What is the InChIKey of (5-methylsulfonyl-2-phenylmethoxyphenyl)-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone?
The InChIKey is PKYPYFWOAAMLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O4S/c1-33(30,31)18-7-8-21(32-14-15-5-3-2-4-6-15)19(10-18)22(29)28-12-16-9-17(23(24,25)26)11-27-20(16)13-28/h2-11H,12-14H2,1H3.
What are the key properties of (5-methylsulfonyl-2-phenylmethoxyphenyl)-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone?
(5-methylsulfonyl-2-phenylmethoxyphenyl)-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone has a molecular weight of 476.48 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methylsulfonyl-2-phenylmethoxyphenyl)-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone is sourced from PubChem (CID 53319906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).