2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-3H-pyrrolo[3,4-c]pyridin-1-one

C18H16F3N3O3S — CID 154691490

IUPAC2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESCCS(=O)(=O)c1cc(C2CC2)cnc1N1Cc2cnc(C(F)(F)F)cc2C1=O
InChIInChI=1S/C18H16F3N3O3S/c1-2-28(26,27)14-5-11(10-3-4-10)7-23-16(14)24-9-12-8-22-15(18(19,20)21)6-13(12)17(24)25/h5-8,10H,2-4,9H2,1H3
InChIKeyIBYFHBSKAAMCSG-UHFFFAOYSA-N
MW411.41 g/mol
LogP3.33
Rot. Bonds4

About 2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-3H-pyrrolo[3,4-c]pyridin-1-one

2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-3H-pyrrolo[3,4-c]pyridin-1-one (PubChem CID 154691490) has the molecular formula C18H16F3N3O3S and a molecular weight of 411.41 g/mol. Its IUPAC name is 2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-3H-pyrrolo[3,4-c]pyridin-1-one.

Molecular Properties

Compound Name2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-3H-pyrrolo[3,4-c]pyridin-1-one
PubChem CID154691490
Molecular FormulaC18H16F3N3O3S
Molecular Weight411.41 g/mol
Exact Mass411.09
IUPAC Name2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESCCS(=O)(=O)c1cc(C2CC2)cnc1N1Cc2cnc(C(F)(F)F)cc2C1=O
InChIInChI=1S/C18H16F3N3O3S/c1-2-28(26,27)14-5-11(10-3-4-10)7-23-16(14)24-9-12-8-22-15(18(19,20)21)6-13(12)17(24)25/h5-8,10H,2-4,9H2,1H3
InChIKeyIBYFHBSKAAMCSG-UHFFFAOYSA-N
XLogP3.33
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-5-ethylsulfonyl-3-pyridinyl]-2-methyl-7H-cyclopenta[c]pyridin-1-one
CID 157225042
3-(Benzenesulfonylmethyl)-1,3-dimethylpyrrolo[2,3-b]pyridin-2-one
CID 134841081
4-[2-[3-(Trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)pyridin-2-yl]pyrrolidin-2-one
CID 45255711
(4R)-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)pyridin-2-yl]pyrrolidin-2-one
CID 45255712
2-methyl-6-(propanoylamino)-N-[1-[6-(2,2,2-trifluoroethylsulfanyl)pyridin-3-yl]ethyl]pyridine-4-carboxamide
CID 56966875
(4S)-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)pyridin-2-yl]pyrrolidin-2-one
CID 58348200
N-(5-propan-2-ylsulfonylpyridin-2-yl)-4-[3-(trifluoromethyl)pyridin-2-yl]benzamide
CID 59673014
N-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[8-(5-methylsulfonyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]cyclopropanecarboxamide
CID 66910695
N-(5-propylsulfonyl-2-pyridinyl)-4-[3-(trifluoromethyl)-2-pyridinyl]benzamide
CID 69200720
N-methyl-N-(5-methylsulfonylpyridin-2-yl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridine-5-carboxamide
CID 76281703
N-[2-[1-[5-methyl-6-(3,3,3-trifluoropropyl)pyridin-3-yl]ethyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]cyclopropanecarboxamide
CID 89874790
3-ethylsulfonyl-N-methyl-N-(5-pentafluoroethylpyridin-2-yl) picolinamide
CID 118113337

Frequently Asked Questions

What is the IUPAC name of 2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-3H-pyrrolo[3,4-c]pyridin-1-one?
The IUPAC name of 2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-3H-pyrrolo[3,4-c]pyridin-1-one (CID 154691490) is 2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-3H-pyrrolo[3,4-c]pyridin-1-one.
What is the SMILES notation for 2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-3H-pyrrolo[3,4-c]pyridin-1-one?
The canonical SMILES for 2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-3H-pyrrolo[3,4-c]pyridin-1-one is CCS(=O)(=O)c1cc(C2CC2)cnc1N1Cc2cnc(C(F)(F)F)cc2C1=O.
What is the InChIKey of 2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-3H-pyrrolo[3,4-c]pyridin-1-one?
The InChIKey is IBYFHBSKAAMCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O3S/c1-2-28(26,27)14-5-11(10-3-4-10)7-23-16(14)24-9-12-8-22-15(18(19,20)21)6-13(12)17(24)25/h5-8,10H,2-4,9H2,1H3.
What are the key properties of 2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-3H-pyrrolo[3,4-c]pyridin-1-one?
2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-3H-pyrrolo[3,4-c]pyridin-1-one has a molecular weight of 411.41 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-3H-pyrrolo[3,4-c]pyridin-1-one is sourced from PubChem (CID 154691490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).