4-methyl-6-[2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]acetyl]-5,7-dihydro-1H-pyrrolo[3,4-b]pyridin-2-one

C₁₉H₁₉F₃N₄O₂ — CID 171808532

About 4-methyl-6-[2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]acetyl]-5,7-dihydro-1H-pyrrolo[3,4-b]pyridin-2-one

4-methyl-6-[2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]acetyl]-5,7-dihydro-1H-pyrrolo[3,4-b]pyridin-2-one (PubChem CID 171808532) has the molecular formula C₁₉H₁₉F₃N₄O₂ and a molecular weight of 392.38 g/mol. Its IUPAC name is 4-methyl-6-[2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]acetyl]-5,7-dihydro-1H-pyrrolo[3,4-b]pyridin-2-one.

Molecular Properties

• Compound Name: 4-methyl-6-[2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]acetyl]-5,7-dihydro-1H-pyrrolo[3,4-b]pyridin-2-one
• PubChem CID: 171808532
• Molecular Formula: C₁₉H₁₉F₃N₄O₂
• Molecular Weight: 392.38 g/mol
• Exact Mass: 392.15
• IUPAC Name: 4-methyl-6-[2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]acetyl]-5,7-dihydro-1H-pyrrolo[3,4-b]pyridin-2-one
• SMILES: Cc1cc(=O)[nH]c2c1CN(C(=O)CC1CN(c3ccnc(C(F)(F)F)c3)C1)C2
• InChI: InChI=1S/C19H19F3N4O2/c1-11-4-17(27)24-15-10-26(9-14(11)15)18(28)5-12-7-25(8-12)13-2-3-23-16(6-13)19(20,21)22/h2-4,6,12H,5,7-10H2,1H3,(H,24,27)
• InChIKey: MGCOETSPZHHVQU-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 69.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.38
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]acetyl]-5,7-dihydro-1H-pyrrolo[3,4-b]pyridin-2-one?

The IUPAC name of 4-methyl-6-[2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]acetyl]-5,7-dihydro-1H-pyrrolo[3,4-b]pyridin-2-one (CID 171808532) is 4-methyl-6-[2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]acetyl]-5,7-dihydro-1H-pyrrolo[3,4-b]pyridin-2-one.

What is the SMILES notation for 4-methyl-6-[2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]acetyl]-5,7-dihydro-1H-pyrrolo[3,4-b]pyridin-2-one?

The canonical SMILES for 4-methyl-6-[2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]acetyl]-5,7-dihydro-1H-pyrrolo[3,4-b]pyridin-2-one is Cc1cc(=O)[nH]c2c1CN(C(=O)CC1CN(c3ccnc(C(F)(F)F)c3)C1)C2.

What is the InChIKey of 4-methyl-6-[2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]acetyl]-5,7-dihydro-1H-pyrrolo[3,4-b]pyridin-2-one?

The InChIKey is MGCOETSPZHHVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O2/c1-11-4-17(27)24-15-10-26(9-14(11)15)18(28)5-12-7-25(8-12)13-2-3-23-16(6-13)19(20,21)22/h2-4,6,12H,5,7-10H2,1H3,(H,24,27).

What are the key properties of 4-methyl-6-[2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]acetyl]-5,7-dihydro-1H-pyrrolo[3,4-b]pyridin-2-one?

4-methyl-6-[2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]acetyl]-5,7-dihydro-1H-pyrrolo[3,4-b]pyridin-2-one has a molecular weight of 392.38 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-6-[2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]acetyl]-5,7-dihydro-1H-pyrrolo[3,4-b]pyridin-2-one is sourced from PubChem (CID 171808532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171808532 — identifiers, structure, computed properties (public domain)

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