4-(difluoromethyl)-2-methylsulfanyl-6-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one

C₁₆H₁₈F₅N₃OS — CID 169260274

About 4-(difluoromethyl)-2-methylsulfanyl-6-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one

4-(difluoromethyl)-2-methylsulfanyl-6-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 169260274) has the molecular formula C₁₆H₁₈F₅N₃OS and a molecular weight of 395.40 g/mol. Its IUPAC name is 4-(difluoromethyl)-2-methylsulfanyl-6-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 4-(difluoromethyl)-2-methylsulfanyl-6-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
• PubChem CID: 169260274
• Molecular Formula: C₁₆H₁₈F₅N₃OS
• Molecular Weight: 395.40 g/mol
• Exact Mass: 395.11
• IUPAC Name: 4-(difluoromethyl)-2-methylsulfanyl-6-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
• SMILES: CSc1nc2c(c(C(F)F)n1)C(=O)N(C[C@@H]1CCC[C@H](C(F)(F)F)C1)C2
• InChI: InChI=1S/C16H18F5N3OS/c1-26-15-22-10-7-24(14(25)11(10)12(23-15)13(17)18)6-8-3-2-4-9(5-8)16(19,20)21/h8-9,13H,2-7H2,1H3/t8-,9+/m1/s1
• InChIKey: XHZXOUKJQGWMJM-BDAKNGLRSA-N
• XLogP: 4.46
• TPSA: 46.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.40
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-2-methylsulfanyl-6-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?

The IUPAC name of 4-(difluoromethyl)-2-methylsulfanyl-6-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one (CID 169260274) is 4-(difluoromethyl)-2-methylsulfanyl-6-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one.

What is the SMILES notation for 4-(difluoromethyl)-2-methylsulfanyl-6-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?

The canonical SMILES for 4-(difluoromethyl)-2-methylsulfanyl-6-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one is CSc1nc2c(c(C(F)F)n1)C(=O)N(C[C@@H]1CCC[C@H](C(F)(F)F)C1)C2.

What is the InChIKey of 4-(difluoromethyl)-2-methylsulfanyl-6-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?

The InChIKey is XHZXOUKJQGWMJM-BDAKNGLRSA-N. The full InChI is InChI=1S/C16H18F5N3OS/c1-26-15-22-10-7-24(14(25)11(10)12(23-15)13(17)18)6-8-3-2-4-9(5-8)16(19,20)21/h8-9,13H,2-7H2,1H3/t8-,9+/m1/s1.

What are the key properties of 4-(difluoromethyl)-2-methylsulfanyl-6-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?

4-(difluoromethyl)-2-methylsulfanyl-6-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 395.40 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(difluoromethyl)-2-methylsulfanyl-6-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 169260274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 169260274 — identifiers, structure, computed properties (public domain)

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