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

C22H18F3N3O3S — CID 69037910

IUPAC[3-(2-ethylsulfonyl-4-pyridinyl)phenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone
SMILESCCS(=O)(=O)c1cc(-c2cccc(C(=O)N3Cc4cc(C(F)(F)F)cnc4C3)c2)ccn1
InChIInChI=1S/C22H18F3N3O3S/c1-2-32(30,31)20-10-15(6-7-26-20)14-4-3-5-16(8-14)21(29)28-12-17-9-18(22(23,24)25)11-27-19(17)13-28/h3-11H,2,12-13H2,1H3
InChIKeyPXHANGGSYZXYMF-UHFFFAOYSA-N
MW461.47 g/mol
LogP4.11
Rot. Bonds4

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

[3-(2-ethylsulfonyl-4-pyridinyl)phenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone (PubChem CID 69037910) has the molecular formula C22H18F3N3O3S and a molecular weight of 461.47 g/mol. Its IUPAC name is [3-(2-ethylsulfonyl-4-pyridinyl)phenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone.

Molecular Properties

Compound Name[3-(2-ethylsulfonyl-4-pyridinyl)phenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone
PubChem CID69037910
Molecular FormulaC22H18F3N3O3S
Molecular Weight461.47 g/mol
Exact Mass461.10
IUPAC Name[3-(2-ethylsulfonyl-4-pyridinyl)phenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone
SMILESCCS(=O)(=O)c1cc(-c2cccc(C(=O)N3Cc4cc(C(F)(F)F)cnc4C3)c2)ccn1
InChIInChI=1S/C22H18F3N3O3S/c1-2-32(30,31)20-10-15(6-7-26-20)14-4-3-5-16(8-14)21(29)28-12-17-9-18(22(23,24)25)11-27-19(17)13-28/h3-11H,2,12-13H2,1H3
InChIKeyPXHANGGSYZXYMF-UHFFFAOYSA-N
XLogP4.11
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [3-(2-ethylsulfonyl-4-pyridinyl)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

[2-(3-aminophenyl)-5-methylsulfonylphenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone
CID 166131575
[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone;[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[6-(trifluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]methanone
CID 126568012
(3-ethylpiperazin-1-yl)-[3-[4-(trifluoromethyl)-2-pyridinyl]phenyl]methanone
CID 119058466
3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylic acid
CID 174750188
[4-(2-ethylsulfonylbenzoyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 55747004
CID 59700291
CID 59700291
(3-ethylsulfonylazetidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 121164314
(2R)-5-amino-2-methyl-1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]pentan-1-one
CID 142826664
(1-propan-2-ylcyclopentyl)-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 70960555
5,7-dihydropyrrolo[3,4-b]pyridin-6-yl-(3-fluoro-4-methylphenyl)methanone
CID 121191086
[3,5-bis(trifluoromethyl)phenyl]-(8-phenyl-3,4,5,7-tetrahydro-2H-pyrido[2,3-b][1,5]oxazonin-6-yl)methanone
CID 87300617
[1-[(3-ethyl-2-pyridinyl)methyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 172835235

Frequently Asked Questions

What is the IUPAC name of [3-(2-ethylsulfonyl-4-pyridinyl)phenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone?
The IUPAC name of [3-(2-ethylsulfonyl-4-pyridinyl)phenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone (CID 69037910) is [3-(2-ethylsulfonyl-4-pyridinyl)phenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone.
What is the SMILES notation for [3-(2-ethylsulfonyl-4-pyridinyl)phenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone?
The canonical SMILES for [3-(2-ethylsulfonyl-4-pyridinyl)phenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone is CCS(=O)(=O)c1cc(-c2cccc(C(=O)N3Cc4cc(C(F)(F)F)cnc4C3)c2)ccn1.
What is the InChIKey of [3-(2-ethylsulfonyl-4-pyridinyl)phenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone?
The InChIKey is PXHANGGSYZXYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O3S/c1-2-32(30,31)20-10-15(6-7-26-20)14-4-3-5-16(8-14)21(29)28-12-17-9-18(22(23,24)25)11-27-19(17)13-28/h3-11H,2,12-13H2,1H3.
What are the key properties of [3-(2-ethylsulfonyl-4-pyridinyl)phenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone?
[3-(2-ethylsulfonyl-4-pyridinyl)phenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone has a molecular weight of 461.47 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-ethylsulfonyl-4-pyridinyl)phenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone is sourced from PubChem (CID 69037910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).