dipotassium;5-chloro-4-[[4-(5-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;ethanethiol;5-ethylsulfanyl-4-[[4-(5-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;hydride;oxido formate

C49H53ClF2K2N12O5S2 — CID 157089403

IUPACdipotassium;5-chloro-4-[[4-(5-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;ethanethiol;5-ethylsulfanyl-4-[[4-(5-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;hydride;oxido formate
SMILESCCS.CCSc1c2c(nn1Cc1ccc(-c3ccc(F)cn3)cc1)N1CC(C)(C)N=C1N(C)C2=O.CN1C(=O)c2c(nn(Cc3ccc(-c4ccc(F)cn4)cc3)c2Cl)N2CC(C)(C)N=C12.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C24H25FN6OS.C22H20ClFN6O.C2H6S.CH2O3.2K.H/c1-5-33-22-19-20(30-14-24(2,3)27-23(30)29(4)21(19)32)28-31(22)13-15-6-8-16(9-7-15)18-11-10-17(25)12-26-18;1-22(2)12-29-19-17(20(31)28(3)21(29)26-22)18(23)30(27-19)11-13-4-6-14(7-5-13)16-9-8-15(24)10-25-16;1-2-3;2-1-4-3;;;/h6-12H,5,13-14H2,1-4H3;4-10H,11-12H2,1-3H3;3H,2H2,1H3;1,3H;;;/q;;;;2*+1;-1/p-1
InChIKeyVWIWSEWMDLGFHN-UHFFFAOYSA-M
MW1105.82 g/mol
LogP1.60
Rot. Bonds9

About dipotassium;5-chloro-4-[[4-(5-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;ethanethiol;5-ethylsulfanyl-4-[[4-(5-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;hydride;oxido formate

dipotassium;5-chloro-4-[[4-(5-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;ethanethiol;5-ethylsulfanyl-4-[[4-(5-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;hydride;oxido formate (PubChem CID 157089403) has the molecular formula C49H53ClF2K2N12O5S2 and a molecular weight of 1105.82 g/mol. Its IUPAC name is dipotassium;5-chloro-4-[[4-(5-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;ethanethiol;5-ethylsulfanyl-4-[[4-(5-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;hydride;oxido formate.

Molecular Properties

Compound Namedipotassium;5-chloro-4-[[4-(5-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;ethanethiol;5-ethylsulfanyl-4-[[4-(5-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;hydride;oxido formate
PubChem CID157089403
Molecular FormulaC49H53ClF2K2N12O5S2
Molecular Weight1105.82 g/mol
Exact Mass1104.26
IUPAC Namedipotassium;5-chloro-4-[[4-(5-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;ethanethiol;5-ethylsulfanyl-4-[[4-(5-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;hydride;oxido formate
SMILESCCS.CCSc1c2c(nn1Cc1ccc(-c3ccc(F)cn3)cc1)N1CC(C)(C)N=C1N(C)C2=O.CN1C(=O)c2c(nn(Cc3ccc(-c4ccc(F)cn4)cc3)c2Cl)N2CC(C)(C)N=C12.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C24H25FN6OS.C22H20ClFN6O.C2H6S.CH2O3.2K.H/c1-5-33-22-19-20(30-14-24(2,3)27-23(30)29(4)21(19)32)28-31(22)13-15-6-8-16(9-7-15)18-11-10-17(25)12-26-18;1-22(2)12-29-19-17(20(31)28(3)21(29)26-22)18(23)30(27-19)11-13-4-6-14(7-5-13)16-9-8-15(24)10-25-16;1-2-3;2-1-4-3;;;/h6-12H,5,13-14H2,1-4H3;4-10H,11-12H2,1-3H3;3H,2H2,1H3;1,3H;;;/q;;;;2*+1;-1/p-1
InChIKeyVWIWSEWMDLGFHN-UHFFFAOYSA-M
XLogP1.60
TPSA182.60 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001105.82
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'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'}

Analyze dipotassium;5-chloro-4-[[4-(5-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;ethanethiol;5-ethylsulfanyl-4-[[4-(5-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;hydride;oxido formate with MolForge

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Related Compounds

(11R)-5-cyclopentylsulfanyl-4-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-8-methyl-11-propan-2-yl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11S)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-11-(hydroxymethyl)-8-methyl-5-phenylsulfanyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
CID 123648008
5-Ethylsulfanyl-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;8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-5-propan-2-ylsulfanyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
CID 157106804
5-Ethylsulfanyl-8,11,11-trimethyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-ethyl-8,11,11-trimethyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-ethyl-8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;methane;8,11,11-trimethyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-5-propyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
CID 157326489
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
(11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-phenylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;methane;(11R,15S)-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-5-methylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
CID 157635757
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;ethanethiol;5-ethylsulfanyl-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;hydride;oxido formate
CID 157983547
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
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;(11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-propan-2-ylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;hydride;oxido formate;propane-2-thiol
CID 160303770
5-Ethylsulfanyl-8,11,11-trimethyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-ethyl-8,11,11-trimethyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-ethyl-8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8,11,11-trimethyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-5-propyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
CID 160673009
5-Ethylsulfanyl-8,11,11-trimethyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-ethylsulfanyl-8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-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
CID 161486307
(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;(11R,15S)-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-5-propan-2-ylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
CID 161930173
5-Ethylsulfanyl-8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-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
CID 162125271

Frequently Asked Questions

What is the IUPAC name of dipotassium;5-chloro-4-[[4-(5-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;ethanethiol;5-ethylsulfanyl-4-[[4-(5-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;hydride;oxido formate?
The IUPAC name of dipotassium;5-chloro-4-[[4-(5-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;ethanethiol;5-ethylsulfanyl-4-[[4-(5-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;hydride;oxido formate (CID 157089403) is dipotassium;5-chloro-4-[[4-(5-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;ethanethiol;5-ethylsulfanyl-4-[[4-(5-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;hydride;oxido formate.
What is the SMILES notation for dipotassium;5-chloro-4-[[4-(5-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;ethanethiol;5-ethylsulfanyl-4-[[4-(5-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;hydride;oxido formate?
The canonical SMILES for dipotassium;5-chloro-4-[[4-(5-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;ethanethiol;5-ethylsulfanyl-4-[[4-(5-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;hydride;oxido formate is CCS.CCSc1c2c(nn1Cc1ccc(-c3ccc(F)cn3)cc1)N1CC(C)(C)N=C1N(C)C2=O.CN1C(=O)c2c(nn(Cc3ccc(-c4ccc(F)cn4)cc3)c2Cl)N2CC(C)(C)N=C12.O=CO[O-].[H-].[K+].[K+].
What is the InChIKey of dipotassium;5-chloro-4-[[4-(5-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;ethanethiol;5-ethylsulfanyl-4-[[4-(5-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;hydride;oxido formate?
The InChIKey is VWIWSEWMDLGFHN-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H25FN6OS.C22H20ClFN6O.C2H6S.CH2O3.2K.H/c1-5-33-22-19-20(30-14-24(2,3)27-23(30)29(4)21(19)32)28-31(22)13-15-6-8-16(9-7-15)18-11-10-17(25)12-26-18;1-22(2)12-29-19-17(20(31)28(3)21(29)26-22)18(23)30(27-19)11-13-4-6-14(7-5-13)16-9-8-15(24)10-25-16;1-2-3;2-1-4-3;;;/h6-12H,5,13-14H2,1-4H3;4-10H,11-12H2,1-3H3;3H,2H2,1H3;1,3H;;;/q;;;;2*+1;-1/p-1.
What are the key properties of dipotassium;5-chloro-4-[[4-(5-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;ethanethiol;5-ethylsulfanyl-4-[[4-(5-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;hydride;oxido formate?
dipotassium;5-chloro-4-[[4-(5-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;ethanethiol;5-ethylsulfanyl-4-[[4-(5-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;hydride;oxido formate has a molecular weight of 1105.82 g/mol, XLogP of 1.60, 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-(5-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;ethanethiol;5-ethylsulfanyl-4-[[4-(5-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;hydride;oxido formate is sourced from PubChem (CID 157089403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).