dipotassium;ethyl 2-bromobutanoate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;hydride;5-methyl-3-(trifluoromethyl)-1H-pyrazole;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid;3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;oxido formate

C64H75BrF14K2N14O9 — CID 159583055

IUPACdipotassium;ethyl 2-bromobutanoate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;hydride;5-methyl-3-(trifluoromethyl)-1H-pyrazole;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid;3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;oxido formate
SMILESCCC(C(=O)N1CCCc2c1cnn2-c1ccc(F)cc1)n1nc(C(F)(F)F)cc1C.CCC(C(=O)O)n1nc(C(F)(F)F)cc1C.CCC(C(C)=O)n1nc(C(F)(F)F)cc1C.CCOC(=O)C(Br)CC.Cc1cc(C(F)(F)F)n[nH]1.Fc1ccc(-n2ncc3c2CCCN3)cc1.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C21H21F4N5O.C12H12FN3.C10H13F3N2O.C9H11F3N2O2.C6H11BrO2.C5H5F3N2.CH2O3.2K.H/c1-3-16(29-13(2)11-19(27-29)21(23,24)25)20(31)28-10-4-5-17-18(28)12-26-30(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(7(3)16)15-6(2)5-9(14-15)10(11,12)13;1-3-6(8(15)16)14-5(2)4-7(13-14)9(10,11)12;1-3-5(7)6(8)9-4-2;1-3-2-4(10-9-3)5(6,7)8;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,(H,15,16);5H,3-4H2,1-2H3;2H,1H3,(H,9,10);1,3H;;;/q;;;;;;;2*+1;-1/p-1
InChIKeyFDTCAXYCEJFQRL-UHFFFAOYSA-M
MW1608.46 g/mol
LogP7.85
Rot. Bonds15

About dipotassium;ethyl 2-bromobutanoate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;hydride;5-methyl-3-(trifluoromethyl)-1H-pyrazole;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid;3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;oxido formate

dipotassium;ethyl 2-bromobutanoate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;hydride;5-methyl-3-(trifluoromethyl)-1H-pyrazole;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid;3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;oxido formate (PubChem CID 159583055) has the molecular formula C64H75BrF14K2N14O9 and a molecular weight of 1608.46 g/mol. Its IUPAC name is dipotassium;ethyl 2-bromobutanoate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;hydride;5-methyl-3-(trifluoromethyl)-1H-pyrazole;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid;3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;oxido formate.

Molecular Properties

Compound Namedipotassium;ethyl 2-bromobutanoate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;hydride;5-methyl-3-(trifluoromethyl)-1H-pyrazole;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid;3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;oxido formate
PubChem CID159583055
Molecular FormulaC64H75BrF14K2N14O9
Molecular Weight1608.46 g/mol
Exact Mass1606.41
IUPAC Namedipotassium;ethyl 2-bromobutanoate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;hydride;5-methyl-3-(trifluoromethyl)-1H-pyrazole;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid;3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;oxido formate
SMILESCCC(C(=O)N1CCCc2c1cnn2-c1ccc(F)cc1)n1nc(C(F)(F)F)cc1C.CCC(C(=O)O)n1nc(C(F)(F)F)cc1C.CCC(C(C)=O)n1nc(C(F)(F)F)cc1C.CCOC(=O)C(Br)CC.Cc1cc(C(F)(F)F)n[nH]1.Fc1ccc(-n2ncc3c2CCCN3)cc1.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C21H21F4N5O.C12H12FN3.C10H13F3N2O.C9H11F3N2O2.C6H11BrO2.C5H5F3N2.CH2O3.2K.H/c1-3-16(29-13(2)11-19(27-29)21(23,24)25)20(31)28-10-4-5-17-18(28)12-26-30(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(7(3)16)15-6(2)5-9(14-15)10(11,12)13;1-3-6(8(15)16)14-5(2)4-7(13-14)9(10,11)12;1-3-5(7)6(8)9-4-2;1-3-2-4(10-9-3)5(6,7)8;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,(H,15,16);5H,3-4H2,1-2H3;2H,1H3,(H,9,10);1,3H;;;/q;;;;;;;2*+1;-1/p-1
InChIKeyFDTCAXYCEJFQRL-UHFFFAOYSA-M
XLogP7.85
TPSA280.15 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds15
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001608.46
LogP ≤ 57.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

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'}

Analyze dipotassium;ethyl 2-bromobutanoate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;hydride;5-methyl-3-(trifluoromethyl)-1H-pyrazole;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid;3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;oxido formate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dipotassium;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 157626300
3-bromobutan-2-one;4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazole;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-one;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]propan-1-one;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine
CID 157893459
dipotassium;deuterio(fluoro)methane;ethyl 2-bromobutanoate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;hydride;5-methyl-3-(trifluoromethyl)-1H-pyrazole;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid;3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;oxido formate
CID 158347573
1-[1-(4-fluorophenyl)-5-methyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-1-one;1-(4-fluorophenyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid
CID 159354397
lithium;dipotassium;3-bromobutan-2-one;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;hydride;5-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole;3-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]butan-2-one;2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoic acid;oxido formate;hydroxide
CID 159363153
lithium;dipotassium;3-bromobutan-2-one;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;hydride;methane;5-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole;3-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]butan-2-one;2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoic acid;oxido formate;hydroxide
CID 159409756
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
ethyl 2-bromopropanoate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;5-methyl-3-(trifluoromethyl)-1H-pyrazole;3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-one;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid
CID 161485503
3-bromopentan-2-one;ethyl 5-methyl-1H-pyrazole-3-carboxylate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]butan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]butanoic acid;3-[3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]pentan-2-one;2-(5-methyl-1H-pyrazol-3-yl)propan-2-ol
CID 162078026

Frequently Asked Questions

What is the IUPAC name of dipotassium;ethyl 2-bromobutanoate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;hydride;5-methyl-3-(trifluoromethyl)-1H-pyrazole;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid;3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;oxido formate?
The IUPAC name of dipotassium;ethyl 2-bromobutanoate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;hydride;5-methyl-3-(trifluoromethyl)-1H-pyrazole;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid;3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;oxido formate (CID 159583055) is dipotassium;ethyl 2-bromobutanoate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;hydride;5-methyl-3-(trifluoromethyl)-1H-pyrazole;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid;3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;oxido formate.
What is the SMILES notation for dipotassium;ethyl 2-bromobutanoate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;hydride;5-methyl-3-(trifluoromethyl)-1H-pyrazole;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid;3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;oxido formate?
The canonical SMILES for dipotassium;ethyl 2-bromobutanoate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;hydride;5-methyl-3-(trifluoromethyl)-1H-pyrazole;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid;3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;oxido formate is CCC(C(=O)N1CCCc2c1cnn2-c1ccc(F)cc1)n1nc(C(F)(F)F)cc1C.CCC(C(=O)O)n1nc(C(F)(F)F)cc1C.CCC(C(C)=O)n1nc(C(F)(F)F)cc1C.CCOC(=O)C(Br)CC.Cc1cc(C(F)(F)F)n[nH]1.Fc1ccc(-n2ncc3c2CCCN3)cc1.O=CO[O-].[H-].[K+].[K+].
What is the InChIKey of dipotassium;ethyl 2-bromobutanoate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;hydride;5-methyl-3-(trifluoromethyl)-1H-pyrazole;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid;3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;oxido formate?
The InChIKey is FDTCAXYCEJFQRL-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H21F4N5O.C12H12FN3.C10H13F3N2O.C9H11F3N2O2.C6H11BrO2.C5H5F3N2.CH2O3.2K.H/c1-3-16(29-13(2)11-19(27-29)21(23,24)25)20(31)28-10-4-5-17-18(28)12-26-30(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(7(3)16)15-6(2)5-9(14-15)10(11,12)13;1-3-6(8(15)16)14-5(2)4-7(13-14)9(10,11)12;1-3-5(7)6(8)9-4-2;1-3-2-4(10-9-3)5(6,7)8;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,(H,15,16);5H,3-4H2,1-2H3;2H,1H3,(H,9,10);1,3H;;;/q;;;;;;;2*+1;-1/p-1.
What are the key properties of dipotassium;ethyl 2-bromobutanoate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;hydride;5-methyl-3-(trifluoromethyl)-1H-pyrazole;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid;3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;oxido formate?
dipotassium;ethyl 2-bromobutanoate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;hydride;5-methyl-3-(trifluoromethyl)-1H-pyrazole;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid;3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;oxido formate has a molecular weight of 1608.46 g/mol, XLogP of 7.85, 15 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;ethyl 2-bromobutanoate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;hydride;5-methyl-3-(trifluoromethyl)-1H-pyrazole;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid;3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;oxido formate is sourced from PubChem (CID 159583055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).