dipotassium;acetonitrile;deuterio(fluoro)methane;ethyl 2-bromobutanoate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;hydride;2-methyl-5-(trifluoromethyl)-1H-imidazole;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanoic acid;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanoyl chloride;3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pentan-2-one;oxido formate

C76H91BrClF18K2N17O10 — CID 161250811

IUPACdipotassium;acetonitrile;deuterio(fluoro)methane;ethyl 2-bromobutanoate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;hydride;2-methyl-5-(trifluoromethyl)-1H-imidazole;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanoic acid;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanoyl chloride;3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pentan-2-one;oxido formate
SMILESCC#N.CCC(C(=O)Cl)n1cc(C(F)(F)F)nc1C.CCC(C(=O)N1CCCc2c1cnn2-c1ccc(F)cc1)n1cc(C(F)(F)F)nc1C.CCC(C(=O)O)n1cc(C(F)(F)F)nc1C.CCC(C(C)=O)n1cc(C(F)(F)F)nc1C.CCOC(=O)C(Br)CC.Cc1ncc(C(F)(F)F)[nH]1.Fc1ccc(-n2ncc3c2CCCN3)cc1.O=CO[O-].[2H]CF.[H-].[K+].[K+]
InChIInChI=1S/C21H21F4N5O.C12H12FN3.C10H13F3N2O.C9H10ClF3N2O.C9H11F3N2O2.C6H11BrO2.C5H5F3N2.C2H3N.CH3F.CH2O3.2K.H/c1-3-16(29-12-19(21(23,24)25)27-13(29)2)20(31)28-10-4-5-17-18(28)11-26-30(17)15-8-6-14(22)7-9-15;13-9-3-5-10(6-4-9)16-12-2-1-7-14-11(12)8-15-16;1-4-8(6(2)16)15-5-9(10(11,12)13)14-7(15)3;1-3-6(8(10)16)15-4-7(9(11,12)13)14-5(15)2;1-3-6(8(15)16)14-4-7(9(10,11)12)13-5(14)2;1-3-5(7)6(8)9-4-2;1-3-9-2-4(10-3)5(6,7)8;1-2-3;1-2;2-1-4-3;;;/h6-9,11-12,16H,3-5,10H2,1-2H3;3-6,8,14H,1-2,7H2;5,8H,4H2,1-3H3;4,6H,3H2,1-2H3;4,6H,3H2,1-2H3,(H,15,16);5H,3-4H2,1-2H3;2H,1H3,(H,9,10);1H3;1H3;1,3H;;;/q;;;;;;;;;;2*+1;-1/p-1/i;;;;;;;;1D;;;;
InChIKeyQECMBKCXAGHDEJ-QOOJNRIXSA-M
MW1939.20 g/mol
LogP11.89
Rot. Bonds18

About dipotassium;acetonitrile;deuterio(fluoro)methane;ethyl 2-bromobutanoate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;hydride;2-methyl-5-(trifluoromethyl)-1H-imidazole;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanoic acid;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanoyl chloride;3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pentan-2-one;oxido formate

dipotassium;acetonitrile;deuterio(fluoro)methane;ethyl 2-bromobutanoate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;hydride;2-methyl-5-(trifluoromethyl)-1H-imidazole;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanoic acid;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanoyl chloride;3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pentan-2-one;oxido formate (PubChem CID 161250811) has the molecular formula C76H91BrClF18K2N17O10 and a molecular weight of 1939.20 g/mol. Its IUPAC name is dipotassium;acetonitrile;deuterio(fluoro)methane;ethyl 2-bromobutanoate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;hydride;2-methyl-5-(trifluoromethyl)-1H-imidazole;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanoic acid;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanoyl chloride;3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pentan-2-one;oxido formate.

Molecular Properties

Compound Namedipotassium;acetonitrile;deuterio(fluoro)methane;ethyl 2-bromobutanoate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;hydride;2-methyl-5-(trifluoromethyl)-1H-imidazole;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanoic acid;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanoyl chloride;3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pentan-2-one;oxido formate
PubChem CID161250811
Molecular FormulaC76H91BrClF18K2N17O10
Molecular Weight1939.20 g/mol
Exact Mass1936.51
IUPAC Namedipotassium;acetonitrile;deuterio(fluoro)methane;ethyl 2-bromobutanoate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;hydride;2-methyl-5-(trifluoromethyl)-1H-imidazole;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanoic acid;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanoyl chloride;3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pentan-2-one;oxido formate
SMILESCC#N.CCC(C(=O)Cl)n1cc(C(F)(F)F)nc1C.CCC(C(=O)N1CCCc2c1cnn2-c1ccc(F)cc1)n1cc(C(F)(F)F)nc1C.CCC(C(=O)O)n1cc(C(F)(F)F)nc1C.CCC(C(C)=O)n1cc(C(F)(F)F)nc1C.CCOC(=O)C(Br)CC.Cc1ncc(C(F)(F)F)[nH]1.Fc1ccc(-n2ncc3c2CCCN3)cc1.O=CO[O-].[2H]CF.[H-].[K+].[K+]
InChIInChI=1S/C21H21F4N5O.C12H12FN3.C10H13F3N2O.C9H10ClF3N2O.C9H11F3N2O2.C6H11BrO2.C5H5F3N2.C2H3N.CH3F.CH2O3.2K.H/c1-3-16(29-12-19(21(23,24)25)27-13(29)2)20(31)28-10-4-5-17-18(28)11-26-30(17)15-8-6-14(22)7-9-15;13-9-3-5-10(6-4-9)16-12-2-1-7-14-11(12)8-15-16;1-4-8(6(2)16)15-5-9(10(11,12)13)14-7(15)3;1-3-6(8(10)16)15-4-7(9(11,12)13)14-5(15)2;1-3-6(8(15)16)14-4-7(9(10,11)12)13-5(14)2;1-3-5(7)6(8)9-4-2;1-3-9-2-4(10-3)5(6,7)8;1-2-3;1-2;2-1-4-3;;;/h6-9,11-12,16H,3-5,10H2,1-2H3;3-6,8,14H,1-2,7H2;5,8H,4H2,1-3H3;4,6H,3H2,1-2H3;4,6H,3H2,1-2H3,(H,15,16);5H,3-4H2,1-2H3;2H,1H3,(H,9,10);1H3;1H3;1,3H;;;/q;;;;;;;;;;2*+1;-1/p-1/i;;;;;;;;1D;;;;
InChIKeyQECMBKCXAGHDEJ-QOOJNRIXSA-M
XLogP11.89
TPSA338.83 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds18
Heavy Atoms125
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001939.20
LogP ≤ 511.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'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'}

Analyze dipotassium;acetonitrile;deuterio(fluoro)methane;ethyl 2-bromobutanoate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;hydride;2-methyl-5-(trifluoromethyl)-1H-imidazole;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanoic acid;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanoyl chloride;3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pentan-2-one;oxido formate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of dipotassium;acetonitrile;deuterio(fluoro)methane;ethyl 2-bromobutanoate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;hydride;2-methyl-5-(trifluoromethyl)-1H-imidazole;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanoic acid;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanoyl chloride;3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pentan-2-one;oxido formate?
The IUPAC name of dipotassium;acetonitrile;deuterio(fluoro)methane;ethyl 2-bromobutanoate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;hydride;2-methyl-5-(trifluoromethyl)-1H-imidazole;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanoic acid;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanoyl chloride;3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pentan-2-one;oxido formate (CID 161250811) is dipotassium;acetonitrile;deuterio(fluoro)methane;ethyl 2-bromobutanoate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;hydride;2-methyl-5-(trifluoromethyl)-1H-imidazole;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanoic acid;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanoyl chloride;3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pentan-2-one;oxido formate.
What is the SMILES notation for dipotassium;acetonitrile;deuterio(fluoro)methane;ethyl 2-bromobutanoate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;hydride;2-methyl-5-(trifluoromethyl)-1H-imidazole;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanoic acid;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanoyl chloride;3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pentan-2-one;oxido formate?
The canonical SMILES for dipotassium;acetonitrile;deuterio(fluoro)methane;ethyl 2-bromobutanoate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;hydride;2-methyl-5-(trifluoromethyl)-1H-imidazole;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanoic acid;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanoyl chloride;3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pentan-2-one;oxido formate is CC#N.CCC(C(=O)Cl)n1cc(C(F)(F)F)nc1C.CCC(C(=O)N1CCCc2c1cnn2-c1ccc(F)cc1)n1cc(C(F)(F)F)nc1C.CCC(C(=O)O)n1cc(C(F)(F)F)nc1C.CCC(C(C)=O)n1cc(C(F)(F)F)nc1C.CCOC(=O)C(Br)CC.Cc1ncc(C(F)(F)F)[nH]1.Fc1ccc(-n2ncc3c2CCCN3)cc1.O=CO[O-].[2H]CF.[H-].[K+].[K+].
What is the InChIKey of dipotassium;acetonitrile;deuterio(fluoro)methane;ethyl 2-bromobutanoate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;hydride;2-methyl-5-(trifluoromethyl)-1H-imidazole;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanoic acid;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanoyl chloride;3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pentan-2-one;oxido formate?
The InChIKey is QECMBKCXAGHDEJ-QOOJNRIXSA-M. The full InChI is InChI=1S/C21H21F4N5O.C12H12FN3.C10H13F3N2O.C9H10ClF3N2O.C9H11F3N2O2.C6H11BrO2.C5H5F3N2.C2H3N.CH3F.CH2O3.2K.H/c1-3-16(29-12-19(21(23,24)25)27-13(29)2)20(31)28-10-4-5-17-18(28)11-26-30(17)15-8-6-14(22)7-9-15;13-9-3-5-10(6-4-9)16-12-2-1-7-14-11(12)8-15-16;1-4-8(6(2)16)15-5-9(10(11,12)13)14-7(15)3;1-3-6(8(10)16)15-4-7(9(11,12)13)14-5(15)2;1-3-6(8(15)16)14-4-7(9(10,11)12)13-5(14)2;1-3-5(7)6(8)9-4-2;1-3-9-2-4(10-3)5(6,7)8;1-2-3;1-2;2-1-4-3;;;/h6-9,11-12,16H,3-5,10H2,1-2H3;3-6,8,14H,1-2,7H2;5,8H,4H2,1-3H3;4,6H,3H2,1-2H3;4,6H,3H2,1-2H3,(H,15,16);5H,3-4H2,1-2H3;2H,1H3,(H,9,10);1H3;1H3;1,3H;;;/q;;;;;;;;;;2*+1;-1/p-1/i;;;;;;;;1D;;;;.
What are the key properties of dipotassium;acetonitrile;deuterio(fluoro)methane;ethyl 2-bromobutanoate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;hydride;2-methyl-5-(trifluoromethyl)-1H-imidazole;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanoic acid;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanoyl chloride;3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pentan-2-one;oxido formate?
dipotassium;acetonitrile;deuterio(fluoro)methane;ethyl 2-bromobutanoate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;hydride;2-methyl-5-(trifluoromethyl)-1H-imidazole;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanoic acid;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanoyl chloride;3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pentan-2-one;oxido formate has a molecular weight of 1939.20 g/mol, XLogP of 11.89, 18 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;acetonitrile;deuterio(fluoro)methane;ethyl 2-bromobutanoate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;hydride;2-methyl-5-(trifluoromethyl)-1H-imidazole;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanoic acid;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanoyl chloride;3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pentan-2-one;oxido formate is sourced from PubChem (CID 161250811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).