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

C22H15F5N2O3S — CID 11663033

IUPAC[2-(3,4-difluorophenyl)-5-methylsulfonylphenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone
SMILESCS(=O)(=O)c1ccc(-c2ccc(F)c(F)c2)c(C(=O)N2Cc3cc(C(F)(F)F)cnc3C2)c1
InChIInChI=1S/C22H15F5N2O3S/c1-33(31,32)15-3-4-16(12-2-5-18(23)19(24)7-12)17(8-15)21(30)29-10-13-6-14(22(25,26)27)9-28-20(13)11-29/h2-9H,10-11H2,1H3
InChIKeyHXKDSNZJKHAINQ-UHFFFAOYSA-N
MW482.43 g/mol
LogP4.61
Rot. Bonds3

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

[2-(3,4-difluorophenyl)-5-methylsulfonylphenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone (PubChem CID 11663033) has the molecular formula C22H15F5N2O3S and a molecular weight of 482.43 g/mol. Its IUPAC name is [2-(3,4-difluorophenyl)-5-methylsulfonylphenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone.

Molecular Properties

Compound Name[2-(3,4-difluorophenyl)-5-methylsulfonylphenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone
PubChem CID11663033
Molecular FormulaC22H15F5N2O3S
Molecular Weight482.43 g/mol
Exact Mass482.07
IUPAC Name[2-(3,4-difluorophenyl)-5-methylsulfonylphenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone
SMILESCS(=O)(=O)c1ccc(-c2ccc(F)c(F)c2)c(C(=O)N2Cc3cc(C(F)(F)F)cnc3C2)c1
InChIInChI=1S/C22H15F5N2O3S/c1-33(31,32)15-3-4-16(12-2-5-18(23)19(24)7-12)17(8-15)21(30)29-10-13-6-14(22(25,26)27)9-28-20(13)11-29/h2-9H,10-11H2,1H3
InChIKeyHXKDSNZJKHAINQ-UHFFFAOYSA-N
XLogP4.61
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.43
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluorophenyl)-5-methylsulfonylphenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone?
The IUPAC name of [2-(3,4-difluorophenyl)-5-methylsulfonylphenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone (CID 11663033) is [2-(3,4-difluorophenyl)-5-methylsulfonylphenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone.
What is the SMILES notation for [2-(3,4-difluorophenyl)-5-methylsulfonylphenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone?
The canonical SMILES for [2-(3,4-difluorophenyl)-5-methylsulfonylphenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone is CS(=O)(=O)c1ccc(-c2ccc(F)c(F)c2)c(C(=O)N2Cc3cc(C(F)(F)F)cnc3C2)c1.
What is the InChIKey of [2-(3,4-difluorophenyl)-5-methylsulfonylphenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone?
The InChIKey is HXKDSNZJKHAINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F5N2O3S/c1-33(31,32)15-3-4-16(12-2-5-18(23)19(24)7-12)17(8-15)21(30)29-10-13-6-14(22(25,26)27)9-28-20(13)11-29/h2-9H,10-11H2,1H3.
What are the key properties of [2-(3,4-difluorophenyl)-5-methylsulfonylphenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone?
[2-(3,4-difluorophenyl)-5-methylsulfonylphenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone has a molecular weight of 482.43 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluorophenyl)-5-methylsulfonylphenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone is sourced from PubChem (CID 11663033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).