dipotassium;2-chloro-1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-[3-(1,3-oxazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;hydride;3-iodo-2H-pyrazolo[3,4-b]pyridine;methane;1,3-oxazole;oxido formate

C69H76Cl4F3I2K2N17O8 — CID 159555741

IUPACdipotassium;2-chloro-1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-[3-(1,3-oxazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;hydride;3-iodo-2H-pyrazolo[3,4-b]pyridine;methane;1,3-oxazole;oxido formate
SMILESC.C.Cc1cc(N2CCN(C(=O)CCl)[C@@H](C)C2)c(F)cc1Cl.Cc1cc(N2CCN(C(=O)Cn3nc(-c4ncco4)c4cccnc43)[C@@H](C)C2)c(F)cc1Cl.Cc1cc(N2CCN(C(=O)Cn3nc(I)c4cccnc43)[C@@H](C)C2)c(F)cc1Cl.Ic1[nH]nc2ncccc12.O=CO[O-].[H-].[K+].[K+].c1cocn1
InChIInChI=1S/C23H22ClFN6O2.C20H20ClFIN5O.C14H17Cl2FN2O.C6H4IN3.C3H3NO.CH2O3.2CH4.2K.H/c1-14-10-19(18(25)11-17(14)24)29-7-8-30(15(2)12-29)20(32)13-31-22-16(4-3-5-26-22)21(28-31)23-27-6-9-33-23;1-12-8-17(16(22)9-15(12)21)26-6-7-27(13(2)10-26)18(29)11-28-20-14(19(23)25-28)4-3-5-24-20;1-9-5-13(12(17)6-11(9)16)18-3-4-19(10(2)8-18)14(20)7-15;7-5-4-2-1-3-8-6(4)10-9-5;1-2-5-3-4-1;2-1-4-3;;;;;/h3-6,9-11,15H,7-8,12-13H2,1-2H3;3-5,8-9,13H,6-7,10-11H2,1-2H3;5-6,10H,3-4,7-8H2,1-2H3;1-3H,(H,8,9,10);1-3H;1,3H;2*1H4;;;/q;;;;;;;;2*+1;-1/p-1/t15-;13-;10-;;;;;;;;/m000......../s1
InChIKeyWOSKZLHLIYMSCI-DGQQORDSSA-M
MW1802.29 g/mol
LogP6.93
Rot. Bonds10

About dipotassium;2-chloro-1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-[3-(1,3-oxazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;hydride;3-iodo-2H-pyrazolo[3,4-b]pyridine;methane;1,3-oxazole;oxido formate

dipotassium;2-chloro-1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-[3-(1,3-oxazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;hydride;3-iodo-2H-pyrazolo[3,4-b]pyridine;methane;1,3-oxazole;oxido formate (PubChem CID 159555741) has the molecular formula C69H76Cl4F3I2K2N17O8 and a molecular weight of 1802.29 g/mol. Its IUPAC name is dipotassium;2-chloro-1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-[3-(1,3-oxazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;hydride;3-iodo-2H-pyrazolo[3,4-b]pyridine;methane;1,3-oxazole;oxido formate.

Molecular Properties

Compound Namedipotassium;2-chloro-1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-[3-(1,3-oxazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;hydride;3-iodo-2H-pyrazolo[3,4-b]pyridine;methane;1,3-oxazole;oxido formate
PubChem CID159555741
Molecular FormulaC69H76Cl4F3I2K2N17O8
Molecular Weight1802.29 g/mol
Exact Mass1799.21
IUPAC Namedipotassium;2-chloro-1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-[3-(1,3-oxazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;hydride;3-iodo-2H-pyrazolo[3,4-b]pyridine;methane;1,3-oxazole;oxido formate
SMILESC.C.Cc1cc(N2CCN(C(=O)CCl)[C@@H](C)C2)c(F)cc1Cl.Cc1cc(N2CCN(C(=O)Cn3nc(-c4ncco4)c4cccnc43)[C@@H](C)C2)c(F)cc1Cl.Cc1cc(N2CCN(C(=O)Cn3nc(I)c4cccnc43)[C@@H](C)C2)c(F)cc1Cl.Ic1[nH]nc2ncccc12.O=CO[O-].[H-].[K+].[K+].c1cocn1
InChIInChI=1S/C23H22ClFN6O2.C20H20ClFIN5O.C14H17Cl2FN2O.C6H4IN3.C3H3NO.CH2O3.2CH4.2K.H/c1-14-10-19(18(25)11-17(14)24)29-7-8-30(15(2)12-29)20(32)13-31-22-16(4-3-5-26-22)21(28-31)23-27-6-9-33-23;1-12-8-17(16(22)9-15(12)21)26-6-7-27(13(2)10-26)18(29)11-28-20-14(19(23)25-28)4-3-5-24-20;1-9-5-13(12(17)6-11(9)16)18-3-4-19(10(2)8-18)14(20)7-15;7-5-4-2-1-3-8-6(4)10-9-5;1-2-5-3-4-1;2-1-4-3;;;;;/h3-6,9-11,15H,7-8,12-13H2,1-2H3;3-5,8-9,13H,6-7,10-11H2,1-2H3;5-6,10H,3-4,7-8H2,1-2H3;1-3H,(H,8,9,10);1-3H;1,3H;2*1H4;;;/q;;;;;;;;2*+1;-1/p-1/t15-;13-;10-;;;;;;;;/m000......../s1
InChIKeyWOSKZLHLIYMSCI-DGQQORDSSA-M
XLogP6.93
TPSA275.06 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds10
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001802.29
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze dipotassium;2-chloro-1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-[3-(1,3-oxazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;hydride;3-iodo-2H-pyrazolo[3,4-b]pyridine;methane;1,3-oxazole;oxido formate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dipotassium;2-chloro-1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-[3-(1,3-oxazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;hydride;3-iodo-2H-pyrazolo[3,4-b]pyridine;methane;1,3-oxazole;oxido formate?
The IUPAC name of dipotassium;2-chloro-1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-[3-(1,3-oxazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;hydride;3-iodo-2H-pyrazolo[3,4-b]pyridine;methane;1,3-oxazole;oxido formate (CID 159555741) is dipotassium;2-chloro-1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-[3-(1,3-oxazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;hydride;3-iodo-2H-pyrazolo[3,4-b]pyridine;methane;1,3-oxazole;oxido formate.
What is the SMILES notation for dipotassium;2-chloro-1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-[3-(1,3-oxazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;hydride;3-iodo-2H-pyrazolo[3,4-b]pyridine;methane;1,3-oxazole;oxido formate?
The canonical SMILES for dipotassium;2-chloro-1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-[3-(1,3-oxazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;hydride;3-iodo-2H-pyrazolo[3,4-b]pyridine;methane;1,3-oxazole;oxido formate is C.C.Cc1cc(N2CCN(C(=O)CCl)[C@@H](C)C2)c(F)cc1Cl.Cc1cc(N2CCN(C(=O)Cn3nc(-c4ncco4)c4cccnc43)[C@@H](C)C2)c(F)cc1Cl.Cc1cc(N2CCN(C(=O)Cn3nc(I)c4cccnc43)[C@@H](C)C2)c(F)cc1Cl.Ic1[nH]nc2ncccc12.O=CO[O-].[H-].[K+].[K+].c1cocn1.
What is the InChIKey of dipotassium;2-chloro-1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-[3-(1,3-oxazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;hydride;3-iodo-2H-pyrazolo[3,4-b]pyridine;methane;1,3-oxazole;oxido formate?
The InChIKey is WOSKZLHLIYMSCI-DGQQORDSSA-M. The full InChI is InChI=1S/C23H22ClFN6O2.C20H20ClFIN5O.C14H17Cl2FN2O.C6H4IN3.C3H3NO.CH2O3.2CH4.2K.H/c1-14-10-19(18(25)11-17(14)24)29-7-8-30(15(2)12-29)20(32)13-31-22-16(4-3-5-26-22)21(28-31)23-27-6-9-33-23;1-12-8-17(16(22)9-15(12)21)26-6-7-27(13(2)10-26)18(29)11-28-20-14(19(23)25-28)4-3-5-24-20;1-9-5-13(12(17)6-11(9)16)18-3-4-19(10(2)8-18)14(20)7-15;7-5-4-2-1-3-8-6(4)10-9-5;1-2-5-3-4-1;2-1-4-3;;;;;/h3-6,9-11,15H,7-8,12-13H2,1-2H3;3-5,8-9,13H,6-7,10-11H2,1-2H3;5-6,10H,3-4,7-8H2,1-2H3;1-3H,(H,8,9,10);1-3H;1,3H;2*1H4;;;/q;;;;;;;;2*+1;-1/p-1/t15-;13-;10-;;;;;;;;/m000......../s1.
What are the key properties of dipotassium;2-chloro-1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-[3-(1,3-oxazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;hydride;3-iodo-2H-pyrazolo[3,4-b]pyridine;methane;1,3-oxazole;oxido formate?
dipotassium;2-chloro-1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-[3-(1,3-oxazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;hydride;3-iodo-2H-pyrazolo[3,4-b]pyridine;methane;1,3-oxazole;oxido formate has a molecular weight of 1802.29 g/mol, XLogP of 6.93, 10 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;2-chloro-1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-[3-(1,3-oxazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;hydride;3-iodo-2H-pyrazolo[3,4-b]pyridine;methane;1,3-oxazole;oxido formate is sourced from PubChem (CID 159555741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).