3-[(6-chloro-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]cyclopent-2-en-1-one;methyl-methylimino-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane

C23H29ClF2N4O2S — CID 160975384

About 3-[(6-chloro-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]cyclopent-2-en-1-one;methyl-methylimino-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane

3-[(6-chloro-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]cyclopent-2-en-1-one;methyl-methylimino-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane (PubChem CID 160975384) has the molecular formula C23H29ClF2N4O2S and a molecular weight of 499.03 g/mol. Its IUPAC name is 3-[(6-chloro-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]cyclopent-2-en-1-one;methyl-methylimino-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane.

Molecular Properties

• Compound Name: 3-[(6-chloro-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]cyclopent-2-en-1-one;methyl-methylimino-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane
• PubChem CID: 160975384
• Molecular Formula: C23H29ClF2N4O2S
• Molecular Weight: 499.03 g/mol
• Exact Mass: 498.17
• IUPAC Name: 3-[(6-chloro-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]cyclopent-2-en-1-one;methyl-methylimino-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane
• SMILES: CN=S(C)(=O)C(C)c1ccc(C)nc1.O=C1C=C(N(Cc2ccc(Cl)nc2)CC(F)F)CC1
• InChI: InChI=1S/C13H13ClF2N2O.C10H16N2OS/c14-12-4-1-9(6-17-12)7-18(8-13(15)16)10-2-3-11(19)5-10;1-8-5-6-10(7-12-8)9(2)14(4,13)11-3/h1,4-6,13H,2-3,7-8H2;5-7,9H,1-4H3
• InChIKey: SYUJQARENANPNW-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 75.52 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.03
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]cyclopent-2-en-1-one;methyl-methylimino-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane?

The IUPAC name of 3-[(6-chloro-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]cyclopent-2-en-1-one;methyl-methylimino-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane (CID 160975384) is 3-[(6-chloro-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]cyclopent-2-en-1-one;methyl-methylimino-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane.

What is the SMILES notation for 3-[(6-chloro-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]cyclopent-2-en-1-one;methyl-methylimino-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane?

The canonical SMILES for 3-[(6-chloro-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]cyclopent-2-en-1-one;methyl-methylimino-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane is CN=S(C)(=O)C(C)c1ccc(C)nc1.O=C1C=C(N(Cc2ccc(Cl)nc2)CC(F)F)CC1.

What is the InChIKey of 3-[(6-chloro-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]cyclopent-2-en-1-one;methyl-methylimino-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane?

The InChIKey is SYUJQARENANPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF2N2O.C10H16N2OS/c14-12-4-1-9(6-17-12)7-18(8-13(15)16)10-2-3-11(19)5-10;1-8-5-6-10(7-12-8)9(2)14(4,13)11-3/h1,4-6,13H,2-3,7-8H2;5-7,9H,1-4H3.

What are the key properties of 3-[(6-chloro-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]cyclopent-2-en-1-one;methyl-methylimino-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane?

3-[(6-chloro-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]cyclopent-2-en-1-one;methyl-methylimino-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane has a molecular weight of 499.03 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6-chloro-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]cyclopent-2-en-1-one;methyl-methylimino-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane is sourced from PubChem (CID 160975384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).