1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanethione

C20H21F3N4S — CID 176901095

About 1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanethione

1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanethione (PubChem CID 176901095) has the molecular formula C20H21F3N4S and a molecular weight of 406.48 g/mol. Its IUPAC name is 1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanethione.

Molecular Properties

• Compound Name: 1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanethione
• PubChem CID: 176901095
• Molecular Formula: C20H21F3N4S
• Molecular Weight: 406.48 g/mol
• Exact Mass: 406.14
• IUPAC Name: 1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanethione
• SMILES: Cc1cc(C)c2c(n1)CN(C(=S)CC1CN(c3ccnc(C(F)(F)F)c3)C1)C2
• InChI: InChI=1S/C20H21F3N4S/c1-12-5-13(2)25-17-11-27(10-16(12)17)19(28)6-14-8-26(9-14)15-3-4-24-18(7-15)20(21,22)23/h3-5,7,14H,6,8-11H2,1-2H3
• InChIKey: XWIINLIVBUPCFY-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 32.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.48
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanethione?

The IUPAC name of 1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanethione (CID 176901095) is 1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanethione.

What is the SMILES notation for 1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanethione?

The canonical SMILES for 1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanethione is Cc1cc(C)c2c(n1)CN(C(=S)CC1CN(c3ccnc(C(F)(F)F)c3)C1)C2.

What is the InChIKey of 1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanethione?

The InChIKey is XWIINLIVBUPCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4S/c1-12-5-13(2)25-17-11-27(10-16(12)17)19(28)6-14-8-26(9-14)15-3-4-24-18(7-15)20(21,22)23/h3-5,7,14H,6,8-11H2,1-2H3.

What are the key properties of 1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanethione?

1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanethione has a molecular weight of 406.48 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanethione is sourced from PubChem (CID 176901095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).