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

C20H21F3N2O4S — CID 11597407

IUPAC[2-(2-methylpropoxy)-5-methylsulfonylphenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone
SMILESCC(C)COc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2cc(C(F)(F)F)cnc2C1
InChIInChI=1S/C20H21F3N2O4S/c1-12(2)11-29-18-5-4-15(30(3,27)28)7-16(18)19(26)25-9-13-6-14(20(21,22)23)8-24-17(13)10-25/h4-8,12H,9-11H2,1-3H3
InChIKeyKKVWTQYWUKZMBL-UHFFFAOYSA-N
MW442.46 g/mol
LogP3.69
Rot. Bonds5

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

[2-(2-methylpropoxy)-5-methylsulfonylphenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone (PubChem CID 11597407) has the molecular formula C20H21F3N2O4S and a molecular weight of 442.46 g/mol. Its IUPAC name is [2-(2-methylpropoxy)-5-methylsulfonylphenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone.

Molecular Properties

Compound Name[2-(2-methylpropoxy)-5-methylsulfonylphenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone
PubChem CID11597407
Molecular FormulaC20H21F3N2O4S
Molecular Weight442.46 g/mol
Exact Mass442.12
IUPAC Name[2-(2-methylpropoxy)-5-methylsulfonylphenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone
SMILESCC(C)COc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2cc(C(F)(F)F)cnc2C1
InChIInChI=1S/C20H21F3N2O4S/c1-12(2)11-29-18-5-4-15(30(3,27)28)7-16(18)19(26)25-9-13-6-14(20(21,22)23)8-24-17(13)10-25/h4-8,12H,9-11H2,1-3H3
InChIKeyKKVWTQYWUKZMBL-UHFFFAOYSA-N
XLogP3.69
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 53.69
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
(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
(2-(benzyloxy)-5-(methylsulfonyl)phenyl)(3-(trifluoromethyl)-5H-pyrrolo[3,4-b]pyridin-6(7H)-yl)methanone
CID 53319906
(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 [2-(2-methylpropoxy)-5-methylsulfonylphenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone?
The IUPAC name of [2-(2-methylpropoxy)-5-methylsulfonylphenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone (CID 11597407) is [2-(2-methylpropoxy)-5-methylsulfonylphenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone.
What is the SMILES notation for [2-(2-methylpropoxy)-5-methylsulfonylphenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone?
The canonical SMILES for [2-(2-methylpropoxy)-5-methylsulfonylphenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone is CC(C)COc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2cc(C(F)(F)F)cnc2C1.
What is the InChIKey of [2-(2-methylpropoxy)-5-methylsulfonylphenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone?
The InChIKey is KKVWTQYWUKZMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O4S/c1-12(2)11-29-18-5-4-15(30(3,27)28)7-16(18)19(26)25-9-13-6-14(20(21,22)23)8-24-17(13)10-25/h4-8,12H,9-11H2,1-3H3.
What are the key properties of [2-(2-methylpropoxy)-5-methylsulfonylphenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone?
[2-(2-methylpropoxy)-5-methylsulfonylphenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone has a molecular weight of 442.46 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropoxy)-5-methylsulfonylphenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone is sourced from PubChem (CID 11597407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).