dipotassium;5-chloro-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8,11,11-trimethyl-5-propan-2-ylsulfanyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;hydride;oxido formate;propane-2-thiol

C51H57ClF2K2N12O5S2 — CID 158880677

About dipotassium;5-chloro-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8,11,11-trimethyl-5-propan-2-ylsulfanyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;hydride;oxido formate;propane-2-thiol

dipotassium;5-chloro-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8,11,11-trimethyl-5-propan-2-ylsulfanyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;hydride;oxido formate;propane-2-thiol (PubChem CID 158880677) has the molecular formula C51H57ClF2K2N12O5S2 and a molecular weight of 1133.87 g/mol. Its IUPAC name is dipotassium;5-chloro-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8,11,11-trimethyl-5-propan-2-ylsulfanyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;hydride;oxido formate;propane-2-thiol.

Molecular Properties

• Compound Name: dipotassium;5-chloro-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8,11,11-trimethyl-5-propan-2-ylsulfanyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;hydride;oxido formate;propane-2-thiol
• PubChem CID: 158880677
• Molecular Formula: C51H57ClF2K2N12O5S2
• Molecular Weight: 1133.87 g/mol
• Exact Mass: 1132.29
• IUPAC Name: dipotassium;5-chloro-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8,11,11-trimethyl-5-propan-2-ylsulfanyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;hydride;oxido formate;propane-2-thiol
• SMILES: CC(C)S.CC(C)Sc1c2c(nn1Cc1ccc(-c3cccc(F)n3)cc1)N1CC(C)(C)N=C1N(C)C2=O.CN1C(=O)c2c(nn(Cc3ccc(-c4cccc(F)n4)cc3)c2Cl)N2CC(C)(C)N=C12.O=CO[O-].[H-].[K+].[K+]
• InChI: InChI=1S/C25H27FN6OS.C22H20ClFN6O.C3H8S.CH2O3.2K.H/c1-15(2)34-23-20-21(31-14-25(3,4)28-24(31)30(5)22(20)33)29-32(23)13-16-9-11-17(12-10-16)18-7-6-8-19(26)27-18;1-22(2)12-29-19-17(20(31)28(3)21(29)26-22)18(23)30(27-19)11-13-7-9-14(10-8-13)15-5-4-6-16(24)25-15;1-3(2)4;2-1-4-3;;;/h6-12,15H,13-14H2,1-5H3;4-10H,11-12H2,1-3H3;3-4H,1-2H3;1,3H;;;/q;;;;2*+1;-1/p-1
• InChIKey: YWRAQNNRFOUKOC-UHFFFAOYSA-M
• XLogP: 2.38
• TPSA: 182.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1133.87
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dipotassium;5-chloro-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8,11,11-trimethyl-5-propan-2-ylsulfanyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;hydride;oxido formate;propane-2-thiol?

The IUPAC name of dipotassium;5-chloro-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8,11,11-trimethyl-5-propan-2-ylsulfanyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;hydride;oxido formate;propane-2-thiol (CID 158880677) is dipotassium;5-chloro-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8,11,11-trimethyl-5-propan-2-ylsulfanyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;hydride;oxido formate;propane-2-thiol.

What is the SMILES notation for dipotassium;5-chloro-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8,11,11-trimethyl-5-propan-2-ylsulfanyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;hydride;oxido formate;propane-2-thiol?

The canonical SMILES for dipotassium;5-chloro-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8,11,11-trimethyl-5-propan-2-ylsulfanyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;hydride;oxido formate;propane-2-thiol is CC(C)S.CC(C)Sc1c2c(nn1Cc1ccc(-c3cccc(F)n3)cc1)N1CC(C)(C)N=C1N(C)C2=O.CN1C(=O)c2c(nn(Cc3ccc(-c4cccc(F)n4)cc3)c2Cl)N2CC(C)(C)N=C12.O=CO[O-].[H-].[K+].[K+].

What is the InChIKey of dipotassium;5-chloro-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8,11,11-trimethyl-5-propan-2-ylsulfanyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;hydride;oxido formate;propane-2-thiol?

The InChIKey is YWRAQNNRFOUKOC-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H27FN6OS.C22H20ClFN6O.C3H8S.CH2O3.2K.H/c1-15(2)34-23-20-21(31-14-25(3,4)28-24(31)30(5)22(20)33)29-32(23)13-16-9-11-17(12-10-16)18-7-6-8-19(26)27-18;1-22(2)12-29-19-17(20(31)28(3)21(29)26-22)18(23)30(27-19)11-13-7-9-14(10-8-13)15-5-4-6-16(24)25-15;1-3(2)4;2-1-4-3;;;/h6-12,15H,13-14H2,1-5H3;4-10H,11-12H2,1-3H3;3-4H,1-2H3;1,3H;;;/q;;;;2*+1;-1/p-1.

What are the key properties of dipotassium;5-chloro-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8,11,11-trimethyl-5-propan-2-ylsulfanyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;hydride;oxido formate;propane-2-thiol?

dipotassium;5-chloro-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8,11,11-trimethyl-5-propan-2-ylsulfanyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;hydride;oxido formate;propane-2-thiol has a molecular weight of 1133.87 g/mol, XLogP of 2.38, 9 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for dipotassium;5-chloro-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8,11,11-trimethyl-5-propan-2-ylsulfanyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;hydride;oxido formate;propane-2-thiol is sourced from PubChem (CID 158880677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).