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

C17H13F3N6O3S — CID 154691481

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

2-[3-ethylsulfonyl-6-(1,2,4-triazol-1-yl)-2-pyridinyl]-6-(trifluoromethyl)-3H-pyrrolo[3,4-c]pyridin-1-one (PubChem CID 154691481) has the molecular formula C17H13F3N6O3S and a molecular weight of 438.39 g/mol. Its IUPAC name is 2-[3-ethylsulfonyl-6-(1,2,4-triazol-1-yl)-2-pyridinyl]-6-(trifluoromethyl)-3H-pyrrolo[3,4-c]pyridin-1-one.

Molecular Properties

• Compound Name: 2-[3-ethylsulfonyl-6-(1,2,4-triazol-1-yl)-2-pyridinyl]-6-(trifluoromethyl)-3H-pyrrolo[3,4-c]pyridin-1-one
• PubChem CID: 154691481
• Molecular Formula: C17H13F3N6O3S
• Molecular Weight: 438.39 g/mol
• Exact Mass: 438.07
• IUPAC Name: 2-[3-ethylsulfonyl-6-(1,2,4-triazol-1-yl)-2-pyridinyl]-6-(trifluoromethyl)-3H-pyrrolo[3,4-c]pyridin-1-one
• SMILES: CCS(=O)(=O)c1ccc(-n2cncn2)nc1N1Cc2cnc(C(F)(F)F)cc2C1=O
• InChI: InChI=1S/C17H13F3N6O3S/c1-2-30(28,29)12-3-4-14(26-9-21-8-23-26)24-15(12)25-7-10-6-22-13(17(18,19)20)5-11(10)16(25)27/h3-6,8-9H,2,7H2,1H3
• InChIKey: XGLDTCWYJRBXSK-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 110.94 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.39
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-ethylsulfonyl-6-(1,2,4-triazol-1-yl)-2-pyridinyl]-6-(trifluoromethyl)-3H-pyrrolo[3,4-c]pyridin-1-one?

The IUPAC name of 2-[3-ethylsulfonyl-6-(1,2,4-triazol-1-yl)-2-pyridinyl]-6-(trifluoromethyl)-3H-pyrrolo[3,4-c]pyridin-1-one (CID 154691481) is 2-[3-ethylsulfonyl-6-(1,2,4-triazol-1-yl)-2-pyridinyl]-6-(trifluoromethyl)-3H-pyrrolo[3,4-c]pyridin-1-one.

What is the SMILES notation for 2-[3-ethylsulfonyl-6-(1,2,4-triazol-1-yl)-2-pyridinyl]-6-(trifluoromethyl)-3H-pyrrolo[3,4-c]pyridin-1-one?

The canonical SMILES for 2-[3-ethylsulfonyl-6-(1,2,4-triazol-1-yl)-2-pyridinyl]-6-(trifluoromethyl)-3H-pyrrolo[3,4-c]pyridin-1-one is CCS(=O)(=O)c1ccc(-n2cncn2)nc1N1Cc2cnc(C(F)(F)F)cc2C1=O.

What is the InChIKey of 2-[3-ethylsulfonyl-6-(1,2,4-triazol-1-yl)-2-pyridinyl]-6-(trifluoromethyl)-3H-pyrrolo[3,4-c]pyridin-1-one?

The InChIKey is XGLDTCWYJRBXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N6O3S/c1-2-30(28,29)12-3-4-14(26-9-21-8-23-26)24-15(12)25-7-10-6-22-13(17(18,19)20)5-11(10)16(25)27/h3-6,8-9H,2,7H2,1H3.

What are the key properties of 2-[3-ethylsulfonyl-6-(1,2,4-triazol-1-yl)-2-pyridinyl]-6-(trifluoromethyl)-3H-pyrrolo[3,4-c]pyridin-1-one?

2-[3-ethylsulfonyl-6-(1,2,4-triazol-1-yl)-2-pyridinyl]-6-(trifluoromethyl)-3H-pyrrolo[3,4-c]pyridin-1-one has a molecular weight of 438.39 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-ethylsulfonyl-6-(1,2,4-triazol-1-yl)-2-pyridinyl]-6-(trifluoromethyl)-3H-pyrrolo[3,4-c]pyridin-1-one is sourced from PubChem (CID 154691481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).