dipotassium;2-chloro-1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-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

C68H72Cl4F3I2K2N17O11 — CID 160543646

IUPACdipotassium;2-chloro-1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-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.COc1cc(N2CCN(C(=O)CCl)[C@@H](C)C2)c(F)cc1Cl.COc1cc(N2CCN(C(=O)Cn3nc(-c4ncco4)c4cccnc43)[C@@H](C)C2)c(F)cc1Cl.COc1cc(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/C23H22ClFN6O3.C20H20ClFIN5O2.C14H17Cl2FN2O2.C6H4IN3.C3H3NO.CH2O3.CH4.2K.H/c1-14-12-29(18-11-19(33-2)16(24)10-17(18)25)7-8-30(14)20(32)13-31-22-15(4-3-5-26-22)21(28-31)23-27-6-9-34-23;1-12-10-26(16-9-17(30-2)14(21)8-15(16)22)6-7-27(12)18(29)11-28-20-13(19(23)25-28)4-3-5-24-20;1-9-8-18(3-4-19(9)14(20)7-15)12-6-13(21-2)10(16)5-11(12)17;7-5-4-2-1-3-8-6(4)10-9-5;1-2-5-3-4-1;2-1-4-3;;;;/h3-6,9-11,14H,7-8,12-13H2,1-2H3;3-5,8-9,12H,6-7,10-11H2,1-2H3;5-6,9H,3-4,7-8H2,1-2H3;1-3H,(H,8,9,10);1-3H;1,3H;1H4;;;/q;;;;;;;2*+1;-1/p-1/t14-;12-;9-;;;;;;;/m000......./s1
InChIKeyKCMTVQDLPSFJNQ-IDCWHDPLSA-M
MW1834.24 g/mol
LogP5.39
Rot. Bonds13

About dipotassium;2-chloro-1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-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-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-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 160543646) has the molecular formula C68H72Cl4F3I2K2N17O11 and a molecular weight of 1834.24 g/mol. Its IUPAC name is dipotassium;2-chloro-1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-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-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-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 CID160543646
Molecular FormulaC68H72Cl4F3I2K2N17O11
Molecular Weight1834.24 g/mol
Exact Mass1831.17
IUPAC Namedipotassium;2-chloro-1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-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.COc1cc(N2CCN(C(=O)CCl)[C@@H](C)C2)c(F)cc1Cl.COc1cc(N2CCN(C(=O)Cn3nc(-c4ncco4)c4cccnc43)[C@@H](C)C2)c(F)cc1Cl.COc1cc(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/C23H22ClFN6O3.C20H20ClFIN5O2.C14H17Cl2FN2O2.C6H4IN3.C3H3NO.CH2O3.CH4.2K.H/c1-14-12-29(18-11-19(33-2)16(24)10-17(18)25)7-8-30(14)20(32)13-31-22-15(4-3-5-26-22)21(28-31)23-27-6-9-34-23;1-12-10-26(16-9-17(30-2)14(21)8-15(16)22)6-7-27(12)18(29)11-28-20-13(19(23)25-28)4-3-5-24-20;1-9-8-18(3-4-19(9)14(20)7-15)12-6-13(21-2)10(16)5-11(12)17;7-5-4-2-1-3-8-6(4)10-9-5;1-2-5-3-4-1;2-1-4-3;;;;/h3-6,9-11,14H,7-8,12-13H2,1-2H3;3-5,8-9,12H,6-7,10-11H2,1-2H3;5-6,9H,3-4,7-8H2,1-2H3;1-3H,(H,8,9,10);1-3H;1,3H;1H4;;;/q;;;;;;;2*+1;-1/p-1/t14-;12-;9-;;;;;;;/m000......./s1
InChIKeyKCMTVQDLPSFJNQ-IDCWHDPLSA-M
XLogP5.39
TPSA302.75 Ų
H-Bond Donors1
H-Bond Acceptors24
Rotatable Bonds13
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001834.24
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1024

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-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-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-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-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-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-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 160543646) is dipotassium;2-chloro-1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-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-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-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-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-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.COc1cc(N2CCN(C(=O)CCl)[C@@H](C)C2)c(F)cc1Cl.COc1cc(N2CCN(C(=O)Cn3nc(-c4ncco4)c4cccnc43)[C@@H](C)C2)c(F)cc1Cl.COc1cc(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-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-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 KCMTVQDLPSFJNQ-IDCWHDPLSA-M. The full InChI is InChI=1S/C23H22ClFN6O3.C20H20ClFIN5O2.C14H17Cl2FN2O2.C6H4IN3.C3H3NO.CH2O3.CH4.2K.H/c1-14-12-29(18-11-19(33-2)16(24)10-17(18)25)7-8-30(14)20(32)13-31-22-15(4-3-5-26-22)21(28-31)23-27-6-9-34-23;1-12-10-26(16-9-17(30-2)14(21)8-15(16)22)6-7-27(12)18(29)11-28-20-13(19(23)25-28)4-3-5-24-20;1-9-8-18(3-4-19(9)14(20)7-15)12-6-13(21-2)10(16)5-11(12)17;7-5-4-2-1-3-8-6(4)10-9-5;1-2-5-3-4-1;2-1-4-3;;;;/h3-6,9-11,14H,7-8,12-13H2,1-2H3;3-5,8-9,12H,6-7,10-11H2,1-2H3;5-6,9H,3-4,7-8H2,1-2H3;1-3H,(H,8,9,10);1-3H;1,3H;1H4;;;/q;;;;;;;2*+1;-1/p-1/t14-;12-;9-;;;;;;;/m000......./s1.
What are the key properties of dipotassium;2-chloro-1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-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-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-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 1834.24 g/mol, XLogP of 5.39, 13 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;2-chloro-1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-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 160543646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).