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

C19H16F6N2O4S — CID 53323870

IUPAC[5-methylsulfonyl-2-(3,3,3-trifluoropropoxy)phenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone
SMILESCS(=O)(=O)c1ccc(OCCC(F)(F)F)c(C(=O)N2Cc3cc(C(F)(F)F)cnc3C2)c1
InChIInChI=1S/C19H16F6N2O4S/c1-32(29,30)13-2-3-16(31-5-4-18(20,21)22)14(7-13)17(28)27-9-11-6-12(19(23,24)25)8-26-15(11)10-27/h2-3,6-8H,4-5,9-10H2,1H3
InChIKeyCBFIHQCACGMSHE-UHFFFAOYSA-N
MW482.40 g/mol
LogP3.99
Rot. Bonds5

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

[5-methylsulfonyl-2-(3,3,3-trifluoropropoxy)phenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone (PubChem CID 53323870) has the molecular formula C19H16F6N2O4S and a molecular weight of 482.40 g/mol. Its IUPAC name is [5-methylsulfonyl-2-(3,3,3-trifluoropropoxy)phenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone.

Molecular Properties

Compound Name[5-methylsulfonyl-2-(3,3,3-trifluoropropoxy)phenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone
PubChem CID53323870
Molecular FormulaC19H16F6N2O4S
Molecular Weight482.40 g/mol
Exact Mass482.07
IUPAC Name[5-methylsulfonyl-2-(3,3,3-trifluoropropoxy)phenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone
SMILESCS(=O)(=O)c1ccc(OCCC(F)(F)F)c(C(=O)N2Cc3cc(C(F)(F)F)cnc3C2)c1
InChIInChI=1S/C19H16F6N2O4S/c1-32(29,30)13-2-3-16(31-5-4-18(20,21)22)14(7-13)17(28)27-9-11-6-12(19(23,24)25)8-26-15(11)10-27/h2-3,6-8H,4-5,9-10H2,1H3
InChIKeyCBFIHQCACGMSHE-UHFFFAOYSA-N
XLogP3.99
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.40
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [5-methylsulfonyl-2-(3,3,3-trifluoropropoxy)phenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
(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
(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-(3,3,3-trifluoropropoxy)phenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone?
The IUPAC name of [5-methylsulfonyl-2-(3,3,3-trifluoropropoxy)phenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone (CID 53323870) is [5-methylsulfonyl-2-(3,3,3-trifluoropropoxy)phenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone.
What is the SMILES notation for [5-methylsulfonyl-2-(3,3,3-trifluoropropoxy)phenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone?
The canonical SMILES for [5-methylsulfonyl-2-(3,3,3-trifluoropropoxy)phenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone is CS(=O)(=O)c1ccc(OCCC(F)(F)F)c(C(=O)N2Cc3cc(C(F)(F)F)cnc3C2)c1.
What is the InChIKey of [5-methylsulfonyl-2-(3,3,3-trifluoropropoxy)phenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone?
The InChIKey is CBFIHQCACGMSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F6N2O4S/c1-32(29,30)13-2-3-16(31-5-4-18(20,21)22)14(7-13)17(28)27-9-11-6-12(19(23,24)25)8-26-15(11)10-27/h2-3,6-8H,4-5,9-10H2,1H3.
What are the key properties of [5-methylsulfonyl-2-(3,3,3-trifluoropropoxy)phenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone?
[5-methylsulfonyl-2-(3,3,3-trifluoropropoxy)phenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone has a molecular weight of 482.40 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methylsulfonyl-2-(3,3,3-trifluoropropoxy)phenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone is sourced from PubChem (CID 53323870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).