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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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).