dipotassium;(11R,15S)-5-chloro-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;ethanethiol;(11R,15S)-5-ethylsulfanyl-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;hydride;oxido formate

C51H53ClF2K2N12O5S2 — CID 157364677

About dipotassium;(11R,15S)-5-chloro-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;ethanethiol;(11R,15S)-5-ethylsulfanyl-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;hydride;oxido formate

dipotassium;(11R,15S)-5-chloro-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;ethanethiol;(11R,15S)-5-ethylsulfanyl-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;hydride;oxido formate (PubChem CID 157364677) has the molecular formula C51H53ClF2K2N12O5S2 and a molecular weight of 1129.84 g/mol. Its IUPAC name is dipotassium;(11R,15S)-5-chloro-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;ethanethiol;(11R,15S)-5-ethylsulfanyl-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;hydride;oxido formate.

Molecular Properties

• Compound Name: dipotassium;(11R,15S)-5-chloro-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;ethanethiol;(11R,15S)-5-ethylsulfanyl-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;hydride;oxido formate
• PubChem CID: 157364677
• Molecular Formula: C51H53ClF2K2N12O5S2
• Molecular Weight: 1129.84 g/mol
• Exact Mass: 1128.26
• IUPAC Name: dipotassium;(11R,15S)-5-chloro-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;ethanethiol;(11R,15S)-5-ethylsulfanyl-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;hydride;oxido formate
• SMILES: CCS.CCSc1c2c(nn1Cc1ccc(-c3cccc(F)n3)cc1)N1C(=N[C@@H]3CCC[C@@H]31)N(C)C2=O.CN1C(=O)c2c(nn(Cc3ccc(-c4cccc(F)n4)cc3)c2Cl)N2C1=N[C@@H]1CCC[C@@H]12.O=CO[O-].[H-].[K+].[K+]
• InChI: InChI=1S/C25H25FN6OS.C23H20ClFN6O.C2H6S.CH2O3.2K.H/c1-3-34-24-21-22(32-19-8-4-7-18(19)28-25(32)30(2)23(21)33)29-31(24)14-15-10-12-16(13-11-15)17-6-5-9-20(26)27-17;1-29-22(32)19-20(24)30(28-21(19)31-17-6-2-5-16(17)27-23(29)31)12-13-8-10-14(11-9-13)15-4-3-7-18(25)26-15;1-2-3;2-1-4-3;;;/h5-6,9-13,18-19H,3-4,7-8,14H2,1-2H3;3-4,7-11,16-17H,2,5-6,12H2,1H3;3H,2H2,1H3;1,3H;;;/q;;;;2*+1;-1/p-1/t18-,19+;16-,17+;;;;;/m11...../s1
• InChIKey: QKWSQDPRPDLIAF-GBCSRMCVSA-M
• XLogP: 1.89
• 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	1129.84
LogP ≤ 5	1.89
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;(11R,15S)-5-chloro-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;ethanethiol;(11R,15S)-5-ethylsulfanyl-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;hydride;oxido formate?

The IUPAC name of dipotassium;(11R,15S)-5-chloro-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;ethanethiol;(11R,15S)-5-ethylsulfanyl-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;hydride;oxido formate (CID 157364677) is dipotassium;(11R,15S)-5-chloro-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;ethanethiol;(11R,15S)-5-ethylsulfanyl-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;hydride;oxido formate.

What is the SMILES notation for dipotassium;(11R,15S)-5-chloro-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;ethanethiol;(11R,15S)-5-ethylsulfanyl-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;hydride;oxido formate?

The canonical SMILES for dipotassium;(11R,15S)-5-chloro-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;ethanethiol;(11R,15S)-5-ethylsulfanyl-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;hydride;oxido formate is CCS.CCSc1c2c(nn1Cc1ccc(-c3cccc(F)n3)cc1)N1C(=N[C@@H]3CCC[C@@H]31)N(C)C2=O.CN1C(=O)c2c(nn(Cc3ccc(-c4cccc(F)n4)cc3)c2Cl)N2C1=N[C@@H]1CCC[C@@H]12.O=CO[O-].[H-].[K+].[K+].

What is the InChIKey of dipotassium;(11R,15S)-5-chloro-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;ethanethiol;(11R,15S)-5-ethylsulfanyl-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;hydride;oxido formate?

The InChIKey is QKWSQDPRPDLIAF-GBCSRMCVSA-M. The full InChI is InChI=1S/C25H25FN6OS.C23H20ClFN6O.C2H6S.CH2O3.2K.H/c1-3-34-24-21-22(32-19-8-4-7-18(19)28-25(32)30(2)23(21)33)29-31(24)14-15-10-12-16(13-11-15)17-6-5-9-20(26)27-17;1-29-22(32)19-20(24)30(28-21(19)31-17-6-2-5-16(17)27-23(29)31)12-13-8-10-14(11-9-13)15-4-3-7-18(25)26-15;1-2-3;2-1-4-3;;;/h5-6,9-13,18-19H,3-4,7-8,14H2,1-2H3;3-4,7-11,16-17H,2,5-6,12H2,1H3;3H,2H2,1H3;1,3H;;;/q;;;;2*+1;-1/p-1/t18-,19+;16-,17+;;;;;/m11...../s1.

What are the key properties of dipotassium;(11R,15S)-5-chloro-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;ethanethiol;(11R,15S)-5-ethylsulfanyl-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;hydride;oxido formate?

dipotassium;(11R,15S)-5-chloro-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;ethanethiol;(11R,15S)-5-ethylsulfanyl-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;hydride;oxido formate has a molecular weight of 1129.84 g/mol, XLogP of 1.89, 9 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for dipotassium;(11R,15S)-5-chloro-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;ethanethiol;(11R,15S)-5-ethylsulfanyl-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;hydride;oxido formate is sourced from PubChem (CID 157364677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).