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

C19H19F3N2O4S — CID 53323918

IUPAC(5-methylsulfonyl-2-propan-2-yloxyphenyl)-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone
SMILESCC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2cc(C(F)(F)F)cnc2C1
InChIInChI=1S/C19H19F3N2O4S/c1-11(2)28-17-5-4-14(29(3,26)27)7-15(17)18(25)24-9-12-6-13(19(20,21)22)8-23-16(12)10-24/h4-8,11H,9-10H2,1-3H3
InChIKeyFMDCETZXKXBSAU-UHFFFAOYSA-N
MW428.43 g/mol
LogP3.45
Rot. Bonds4

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

(5-methylsulfonyl-2-propan-2-yloxyphenyl)-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone (PubChem CID 53323918) has the molecular formula C19H19F3N2O4S and a molecular weight of 428.43 g/mol. Its IUPAC name is (5-methylsulfonyl-2-propan-2-yloxyphenyl)-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone.

Molecular Properties

Compound Name(5-methylsulfonyl-2-propan-2-yloxyphenyl)-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone
PubChem CID53323918
Molecular FormulaC19H19F3N2O4S
Molecular Weight428.43 g/mol
Exact Mass428.10
IUPAC Name(5-methylsulfonyl-2-propan-2-yloxyphenyl)-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone
SMILESCC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2cc(C(F)(F)F)cnc2C1
InChIInChI=1S/C19H19F3N2O4S/c1-11(2)28-17-5-4-14(29(3,26)27)7-15(17)18(25)24-9-12-6-13(19(20,21)22)8-23-16(12)10-24/h4-8,11H,9-10H2,1-3H3
InChIKeyFMDCETZXKXBSAU-UHFFFAOYSA-N
XLogP3.45
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.43
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-methylsulfonyl-2-propan-2-yloxyphenyl)-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone?
The IUPAC name of (5-methylsulfonyl-2-propan-2-yloxyphenyl)-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone (CID 53323918) is (5-methylsulfonyl-2-propan-2-yloxyphenyl)-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone.
What is the SMILES notation for (5-methylsulfonyl-2-propan-2-yloxyphenyl)-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone?
The canonical SMILES for (5-methylsulfonyl-2-propan-2-yloxyphenyl)-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone is CC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2cc(C(F)(F)F)cnc2C1.
What is the InChIKey of (5-methylsulfonyl-2-propan-2-yloxyphenyl)-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone?
The InChIKey is FMDCETZXKXBSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O4S/c1-11(2)28-17-5-4-14(29(3,26)27)7-15(17)18(25)24-9-12-6-13(19(20,21)22)8-23-16(12)10-24/h4-8,11H,9-10H2,1-3H3.
What are the key properties of (5-methylsulfonyl-2-propan-2-yloxyphenyl)-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone?
(5-methylsulfonyl-2-propan-2-yloxyphenyl)-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone has a molecular weight of 428.43 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methylsulfonyl-2-propan-2-yloxyphenyl)-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone is sourced from PubChem (CID 53323918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).