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

C16H18F5N3OS — CID 169260274

IUPAC4-(difluoromethyl)-2-methylsulfanyl-6-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCSc1nc2c(c(C(F)F)n1)C(=O)N(C[C@@H]1CCC[C@H](C(F)(F)F)C1)C2
InChIInChI=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
InChIKeyXHZXOUKJQGWMJM-BDAKNGLRSA-N
MW395.40 g/mol
LogP4.46
Rot. Bonds4

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 Name4-(difluoromethyl)-2-methylsulfanyl-6-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
PubChem CID169260274
Molecular FormulaC16H18F5N3OS
Molecular Weight395.40 g/mol
Exact Mass395.11
IUPAC Name4-(difluoromethyl)-2-methylsulfanyl-6-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCSc1nc2c(c(C(F)F)n1)C(=O)N(C[C@@H]1CCC[C@H](C(F)(F)F)C1)C2
InChIInChI=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
InChIKeyXHZXOUKJQGWMJM-BDAKNGLRSA-N
XLogP4.46
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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).