1-[4-(7,7-difluoro-2-methylsulfanyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)phenyl]-2-methylsulfonylethanone

C17H16F2N2O3S2 — CID 165396758

IUPAC1-[4-(7,7-difluoro-2-methylsulfanyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)phenyl]-2-methylsulfonylethanone
SMILESCSc1nc(-c2ccc(C(=O)CS(C)(=O)=O)cc2)c2c(n1)C(F)(F)CC2
InChIInChI=1S/C17H16F2N2O3S2/c1-25-16-20-14(12-7-8-17(18,19)15(12)21-16)11-5-3-10(4-6-11)13(22)9-26(2,23)24/h3-6H,7-9H2,1-2H3
InChIKeyRYLQSQMADSZJRC-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.13
Rot. Bonds5

About 1-[4-(7,7-difluoro-2-methylsulfanyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)phenyl]-2-methylsulfonylethanone

1-[4-(7,7-difluoro-2-methylsulfanyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)phenyl]-2-methylsulfonylethanone (PubChem CID 165396758) has the molecular formula C17H16F2N2O3S2 and a molecular weight of 398.46 g/mol. Its IUPAC name is 1-[4-(7,7-difluoro-2-methylsulfanyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)phenyl]-2-methylsulfonylethanone.

Molecular Properties

Compound Name1-[4-(7,7-difluoro-2-methylsulfanyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)phenyl]-2-methylsulfonylethanone
PubChem CID165396758
Molecular FormulaC17H16F2N2O3S2
Molecular Weight398.46 g/mol
Exact Mass398.06
IUPAC Name1-[4-(7,7-difluoro-2-methylsulfanyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)phenyl]-2-methylsulfonylethanone
SMILESCSc1nc(-c2ccc(C(=O)CS(C)(=O)=O)cc2)c2c(n1)C(F)(F)CC2
InChIInChI=1S/C17H16F2N2O3S2/c1-25-16-20-14(12-7-8-17(18,19)15(12)21-16)11-5-3-10(4-6-11)13(22)9-26(2,23)24/h3-6H,7-9H2,1-2H3
InChIKeyRYLQSQMADSZJRC-UHFFFAOYSA-N
XLogP3.13
TPSA76.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(7,7-difluoro-2-methylsulfanyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)phenyl]-2-methylsulfonylethanone?
The IUPAC name of 1-[4-(7,7-difluoro-2-methylsulfanyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)phenyl]-2-methylsulfonylethanone (CID 165396758) is 1-[4-(7,7-difluoro-2-methylsulfanyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)phenyl]-2-methylsulfonylethanone.
What is the SMILES notation for 1-[4-(7,7-difluoro-2-methylsulfanyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)phenyl]-2-methylsulfonylethanone?
The canonical SMILES for 1-[4-(7,7-difluoro-2-methylsulfanyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)phenyl]-2-methylsulfonylethanone is CSc1nc(-c2ccc(C(=O)CS(C)(=O)=O)cc2)c2c(n1)C(F)(F)CC2.
What is the InChIKey of 1-[4-(7,7-difluoro-2-methylsulfanyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)phenyl]-2-methylsulfonylethanone?
The InChIKey is RYLQSQMADSZJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2O3S2/c1-25-16-20-14(12-7-8-17(18,19)15(12)21-16)11-5-3-10(4-6-11)13(22)9-26(2,23)24/h3-6H,7-9H2,1-2H3.
What are the key properties of 1-[4-(7,7-difluoro-2-methylsulfanyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)phenyl]-2-methylsulfonylethanone?
1-[4-(7,7-difluoro-2-methylsulfanyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)phenyl]-2-methylsulfonylethanone has a molecular weight of 398.46 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(7,7-difluoro-2-methylsulfanyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)phenyl]-2-methylsulfonylethanone is sourced from PubChem (CID 165396758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).