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

C20H20F3N3O4S — CID 53325155

IUPAC(5-methylsulfonyl-2-morpholin-4-ylphenyl)-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone
SMILESCS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2Cc3cc(C(F)(F)F)cnc3C2)c1
InChIInChI=1S/C20H20F3N3O4S/c1-31(28,29)15-2-3-18(25-4-6-30-7-5-25)16(9-15)19(27)26-11-13-8-14(20(21,22)23)10-24-17(13)12-26/h2-3,8-10H,4-7,11-12H2,1H3
InChIKeyNVYIUOYOCQKBAB-UHFFFAOYSA-N
MW455.46 g/mol
LogP2.50
Rot. Bonds3

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

(5-methylsulfonyl-2-morpholin-4-ylphenyl)-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone (PubChem CID 53325155) has the molecular formula C20H20F3N3O4S and a molecular weight of 455.46 g/mol. Its IUPAC name is (5-methylsulfonyl-2-morpholin-4-ylphenyl)-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone.

Molecular Properties

Compound Name(5-methylsulfonyl-2-morpholin-4-ylphenyl)-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone
PubChem CID53325155
Molecular FormulaC20H20F3N3O4S
Molecular Weight455.46 g/mol
Exact Mass455.11
IUPAC Name(5-methylsulfonyl-2-morpholin-4-ylphenyl)-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone
SMILESCS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2Cc3cc(C(F)(F)F)cnc3C2)c1
InChIInChI=1S/C20H20F3N3O4S/c1-31(28,29)15-2-3-18(25-4-6-30-7-5-25)16(9-15)19(27)26-11-13-8-14(20(21,22)23)10-24-17(13)12-26/h2-3,8-10H,4-7,11-12H2,1H3
InChIKeyNVYIUOYOCQKBAB-UHFFFAOYSA-N
XLogP2.50
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.46
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-methylsulfonyl-2-morpholin-4-ylphenyl)-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone?
The IUPAC name of (5-methylsulfonyl-2-morpholin-4-ylphenyl)-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone (CID 53325155) is (5-methylsulfonyl-2-morpholin-4-ylphenyl)-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone.
What is the SMILES notation for (5-methylsulfonyl-2-morpholin-4-ylphenyl)-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone?
The canonical SMILES for (5-methylsulfonyl-2-morpholin-4-ylphenyl)-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone is CS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2Cc3cc(C(F)(F)F)cnc3C2)c1.
What is the InChIKey of (5-methylsulfonyl-2-morpholin-4-ylphenyl)-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone?
The InChIKey is NVYIUOYOCQKBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O4S/c1-31(28,29)15-2-3-18(25-4-6-30-7-5-25)16(9-15)19(27)26-11-13-8-14(20(21,22)23)10-24-17(13)12-26/h2-3,8-10H,4-7,11-12H2,1H3.
What are the key properties of (5-methylsulfonyl-2-morpholin-4-ylphenyl)-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone?
(5-methylsulfonyl-2-morpholin-4-ylphenyl)-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone has a molecular weight of 455.46 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methylsulfonyl-2-morpholin-4-ylphenyl)-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone is sourced from PubChem (CID 53325155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).