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

C22H18F3N3O3S — CID 166131575

IUPAC[2-(3-aminophenyl)-5-methylsulfonylphenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone
SMILESCS(=O)(=O)c1ccc(-c2cccc(N)c2)c(C(=O)N2Cc3cc(C(F)(F)F)cnc3C2)c1
InChIInChI=1S/C22H18F3N3O3S/c1-32(30,31)17-5-6-18(13-3-2-4-16(26)8-13)19(9-17)21(29)28-11-14-7-15(22(23,24)25)10-27-20(14)12-28/h2-10H,11-12,26H2,1H3
InChIKeyUNCKVBMXRDTKBC-UHFFFAOYSA-N
MW461.47 g/mol
LogP3.91
Rot. Bonds3

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

[2-(3-aminophenyl)-5-methylsulfonylphenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone (PubChem CID 166131575) has the molecular formula C22H18F3N3O3S and a molecular weight of 461.47 g/mol. Its IUPAC name is [2-(3-aminophenyl)-5-methylsulfonylphenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone.

Molecular Properties

Compound Name[2-(3-aminophenyl)-5-methylsulfonylphenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone
PubChem CID166131575
Molecular FormulaC22H18F3N3O3S
Molecular Weight461.47 g/mol
Exact Mass461.10
IUPAC Name[2-(3-aminophenyl)-5-methylsulfonylphenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone
SMILESCS(=O)(=O)c1ccc(-c2cccc(N)c2)c(C(=O)N2Cc3cc(C(F)(F)F)cnc3C2)c1
InChIInChI=1S/C22H18F3N3O3S/c1-32(30,31)17-5-6-18(13-3-2-4-16(26)8-13)19(9-17)21(29)28-11-14-7-15(22(23,24)25)10-27-20(14)12-28/h2-10H,11-12,26H2,1H3
InChIKeyUNCKVBMXRDTKBC-UHFFFAOYSA-N
XLogP3.91
TPSA93.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[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
[2-(2-fluorophenyl)-5-methylsulfonylphenyl]-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methanone
CID 143270870
[3-(2-ethylsulfonyl-4-pyridinyl)phenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone
CID 69037910
[2-(3-fluorophenyl)-5-methylsulfonylphenyl]-[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
CID 118479034
[2-(3-fluorophenyl)-5-methylsulfonylphenyl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 59853721
[2-(4-chlorophenyl)-5-methylsulfonylphenyl]-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 59853720
3-(3-methylsulfonylphenyl)-2-piperidin-1-yl-5-(trifluoromethyl)pyridine
CID 19594576
[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methanone
CID 11540267
[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[6-(trifluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]methanone
CID 53319952
[2-(2-fluoro-3-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]methanone
CID 118478935
[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]methanone
CID 118479024
[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(5-pyridin-3-yl-1,3-dihydroisoindol-2-yl)methanone
CID 11576783

Frequently Asked Questions

What is the IUPAC name of [2-(3-aminophenyl)-5-methylsulfonylphenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone?
The IUPAC name of [2-(3-aminophenyl)-5-methylsulfonylphenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone (CID 166131575) is [2-(3-aminophenyl)-5-methylsulfonylphenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone.
What is the SMILES notation for [2-(3-aminophenyl)-5-methylsulfonylphenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone?
The canonical SMILES for [2-(3-aminophenyl)-5-methylsulfonylphenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone is CS(=O)(=O)c1ccc(-c2cccc(N)c2)c(C(=O)N2Cc3cc(C(F)(F)F)cnc3C2)c1.
What is the InChIKey of [2-(3-aminophenyl)-5-methylsulfonylphenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone?
The InChIKey is UNCKVBMXRDTKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O3S/c1-32(30,31)17-5-6-18(13-3-2-4-16(26)8-13)19(9-17)21(29)28-11-14-7-15(22(23,24)25)10-27-20(14)12-28/h2-10H,11-12,26H2,1H3.
What are the key properties of [2-(3-aminophenyl)-5-methylsulfonylphenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone?
[2-(3-aminophenyl)-5-methylsulfonylphenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone has a molecular weight of 461.47 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-aminophenyl)-5-methylsulfonylphenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone is sourced from PubChem (CID 166131575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).