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-methylpyrazolo[5,4-b]pyridin-1-yl)ethanone;deuterio(fluoro)methane;hydride;3-methyl-2H-pyrazolo[3,4-b]pyridine;oxido formate

C44H52Cl3F3K2N10O5 — CID 158484628

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-methylpyrazolo[5,4-b]pyridin-1-yl)ethanone;deuterio(fluoro)methane;hydride;3-methyl-2H-pyrazolo[3,4-b]pyridine;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-methylpyrazolo[5,4-b]pyridin-1-yl)ethanone;deuterio(fluoro)methane;hydride;3-methyl-2H-pyrazolo[3,4-b]pyridine;oxido formate (PubChem CID 158484628) has the molecular formula C44H52Cl3F3K2N10O5 and a molecular weight of 1043.52 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-methylpyrazolo[5,4-b]pyridin-1-yl)ethanone;deuterio(fluoro)methane;hydride;3-methyl-2H-pyrazolo[3,4-b]pyridine;oxido formate.

Molecular Properties

• Compound Name: 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-methylpyrazolo[5,4-b]pyridin-1-yl)ethanone;deuterio(fluoro)methane;hydride;3-methyl-2H-pyrazolo[3,4-b]pyridine;oxido formate
• PubChem CID: 158484628
• Molecular Formula: C44H52Cl3F3K2N10O5
• Molecular Weight: 1043.52 g/mol
• Exact Mass: 1041.25
• IUPAC Name: 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-methylpyrazolo[5,4-b]pyridin-1-yl)ethanone;deuterio(fluoro)methane;hydride;3-methyl-2H-pyrazolo[3,4-b]pyridine;oxido formate
• SMILES: Cc1[nH]nc2ncccc12.Cc1cc(N2CCN(C(=O)CCl)[C@@H](C)C2)c(F)cc1Cl.Cc1cc(N2CCN(C(=O)Cn3nc(C)c4cccnc43)[C@@H](C)C2)c(F)cc1Cl.O=CO[O-].[2H]CF.[H-].[K+].[K+]
• InChI: InChI=1S/C21H23ClFN5O.C14H17Cl2FN2O.C7H7N3.CH3F.CH2O3.2K.H/c1-13-9-19(18(23)10-17(13)22)26-7-8-27(14(2)11-26)20(29)12-28-21-16(15(3)25-28)5-4-6-24-21;1-9-5-13(12(17)6-11(9)16)18-3-4-19(10(2)8-18)14(20)7-15;1-5-6-3-2-4-8-7(6)10-9-5;1-2;2-1-4-3;;;/h4-6,9-10,14H,7-8,11-12H2,1-3H3;5-6,10H,3-4,7-8H2,1-2H3;2-4H,1H3,(H,8,9,10);1H3;1,3H;;;/q;;;;;2*+1;-1/p-1/t14-;10-;;;;;;/m00....../s1/i;;;1D
• InChIKey: GKNMKOGQAVEQNZ-QQRUEIGDSA-M
• XLogP: 1.05
• TPSA: 168.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1043.52
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

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-methylpyrazolo[5,4-b]pyridin-1-yl)ethanone;deuterio(fluoro)methane;hydride;3-methyl-2H-pyrazolo[3,4-b]pyridine;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-methylpyrazolo[5,4-b]pyridin-1-yl)ethanone;deuterio(fluoro)methane;hydride;3-methyl-2H-pyrazolo[3,4-b]pyridine;oxido formate (CID 158484628) 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-methylpyrazolo[5,4-b]pyridin-1-yl)ethanone;deuterio(fluoro)methane;hydride;3-methyl-2H-pyrazolo[3,4-b]pyridine;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-methylpyrazolo[5,4-b]pyridin-1-yl)ethanone;deuterio(fluoro)methane;hydride;3-methyl-2H-pyrazolo[3,4-b]pyridine;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-methylpyrazolo[5,4-b]pyridin-1-yl)ethanone;deuterio(fluoro)methane;hydride;3-methyl-2H-pyrazolo[3,4-b]pyridine;oxido formate is Cc1[nH]nc2ncccc12.Cc1cc(N2CCN(C(=O)CCl)[C@@H](C)C2)c(F)cc1Cl.Cc1cc(N2CCN(C(=O)Cn3nc(C)c4cccnc43)[C@@H](C)C2)c(F)cc1Cl.O=CO[O-].[2H]CF.[H-].[K+].[K+].

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-methylpyrazolo[5,4-b]pyridin-1-yl)ethanone;deuterio(fluoro)methane;hydride;3-methyl-2H-pyrazolo[3,4-b]pyridine;oxido formate?

The InChIKey is GKNMKOGQAVEQNZ-QQRUEIGDSA-M. The full InChI is InChI=1S/C21H23ClFN5O.C14H17Cl2FN2O.C7H7N3.CH3F.CH2O3.2K.H/c1-13-9-19(18(23)10-17(13)22)26-7-8-27(14(2)11-26)20(29)12-28-21-16(15(3)25-28)5-4-6-24-21;1-9-5-13(12(17)6-11(9)16)18-3-4-19(10(2)8-18)14(20)7-15;1-5-6-3-2-4-8-7(6)10-9-5;1-2;2-1-4-3;;;/h4-6,9-10,14H,7-8,11-12H2,1-3H3;5-6,10H,3-4,7-8H2,1-2H3;2-4H,1H3,(H,8,9,10);1H3;1,3H;;;/q;;;;;2*+1;-1/p-1/t14-;10-;;;;;;/m00....../s1/i;;;1D;;;;.

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-methylpyrazolo[5,4-b]pyridin-1-yl)ethanone;deuterio(fluoro)methane;hydride;3-methyl-2H-pyrazolo[3,4-b]pyridine;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-methylpyrazolo[5,4-b]pyridin-1-yl)ethanone;deuterio(fluoro)methane;hydride;3-methyl-2H-pyrazolo[3,4-b]pyridine;oxido formate has a molecular weight of 1043.52 g/mol, XLogP of 1.05, 6 rotatable bonds, 1 hydrogen bond donors, and 12 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-methylpyrazolo[5,4-b]pyridin-1-yl)ethanone;deuterio(fluoro)methane;hydride;3-methyl-2H-pyrazolo[3,4-b]pyridine;oxido formate is sourced from PubChem (CID 158484628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).