5-cyano-2-[1-[3-(difluoromethyl)phenyl]-3-methyl-2,5-dioxo-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzenesulfinate

C22H16F2N3O4S- — CID 118697725

About 5-cyano-2-[1-[3-(difluoromethyl)phenyl]-3-methyl-2,5-dioxo-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzenesulfinate

5-cyano-2-[1-[3-(difluoromethyl)phenyl]-3-methyl-2,5-dioxo-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzenesulfinate (PubChem CID 118697725) has the molecular formula C22H16F2N3O4S- and a molecular weight of 456.45 g/mol. Its IUPAC name is 5-cyano-2-[1-[3-(difluoromethyl)phenyl]-3-methyl-2,5-dioxo-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzenesulfinate.

Molecular Properties

• Compound Name: 5-cyano-2-[1-[3-(difluoromethyl)phenyl]-3-methyl-2,5-dioxo-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzenesulfinate
• PubChem CID: 118697725
• Molecular Formula: C22H16F2N3O4S-
• Molecular Weight: 456.45 g/mol
• Exact Mass: 456.08
• IUPAC Name: 5-cyano-2-[1-[3-(difluoromethyl)phenyl]-3-methyl-2,5-dioxo-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzenesulfinate
• SMILES: CN1C(=O)N(c2cccc(C(F)F)c2)C2=C(C(=O)CC2)C1c1ccc(C#N)cc1S(=O)[O-]
• InChI: InChI=1S/C22H17F2N3O4S/c1-26-20(15-6-5-12(11-25)9-18(15)32(30)31)19-16(7-8-17(19)28)27(22(26)29)14-4-2-3-13(10-14)21(23)24/h2-6,9-10,20-21H,7-8H2,1H3,(H,30,31)/p-1
• InChIKey: ZRAOVAGLJPTWKF-UHFFFAOYSA-M
• XLogP: 3.96
• TPSA: 104.54 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.45
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-cyano-2-[1-[3-(difluoromethyl)phenyl]-3-methyl-2,5-dioxo-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzenesulfinate?

The IUPAC name of 5-cyano-2-[1-[3-(difluoromethyl)phenyl]-3-methyl-2,5-dioxo-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzenesulfinate (CID 118697725) is 5-cyano-2-[1-[3-(difluoromethyl)phenyl]-3-methyl-2,5-dioxo-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzenesulfinate.

What is the SMILES notation for 5-cyano-2-[1-[3-(difluoromethyl)phenyl]-3-methyl-2,5-dioxo-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzenesulfinate?

The canonical SMILES for 5-cyano-2-[1-[3-(difluoromethyl)phenyl]-3-methyl-2,5-dioxo-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzenesulfinate is CN1C(=O)N(c2cccc(C(F)F)c2)C2=C(C(=O)CC2)C1c1ccc(C#N)cc1S(=O)[O-].

What is the InChIKey of 5-cyano-2-[1-[3-(difluoromethyl)phenyl]-3-methyl-2,5-dioxo-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzenesulfinate?

The InChIKey is ZRAOVAGLJPTWKF-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H17F2N3O4S/c1-26-20(15-6-5-12(11-25)9-18(15)32(30)31)19-16(7-8-17(19)28)27(22(26)29)14-4-2-3-13(10-14)21(23)24/h2-6,9-10,20-21H,7-8H2,1H3,(H,30,31)/p-1.

What are the key properties of 5-cyano-2-[1-[3-(difluoromethyl)phenyl]-3-methyl-2,5-dioxo-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzenesulfinate?

5-cyano-2-[1-[3-(difluoromethyl)phenyl]-3-methyl-2,5-dioxo-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzenesulfinate has a molecular weight of 456.45 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyano-2-[1-[3-(difluoromethyl)phenyl]-3-methyl-2,5-dioxo-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzenesulfinate is sourced from PubChem (CID 118697725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).