dipotassium;deuteriomethane;ethyl 3-[5-bromo-1-[(2-methylpropan-2-yl)oxycarbonylamino]imidazol-2-yl]-3-oxopropanoate;ethyl 3-bromo-8-oxo-5H-imidazo[1,2-b]pyridazine-7-carboxylate;fluoromethane;hydride;oxido formate

C25H35Br2FK2N6O11 — CID 163625145

IUPACdipotassium;deuteriomethane;ethyl 3-[5-bromo-1-[(2-methylpropan-2-yl)oxycarbonylamino]imidazol-2-yl]-3-oxopropanoate;ethyl 3-bromo-8-oxo-5H-imidazo[1,2-b]pyridazine-7-carboxylate;fluoromethane;hydride;oxido formate
SMILESCCOC(=O)CC(=O)c1ncc(Br)n1NC(=O)OC(C)(C)C.CCOC(=O)c1c[nH]n2c(Br)cnc2c1=O.CF.O=CO[O-].[2H]C.[H-].[K+].[K+]
InChIInChI=1S/C13H18BrN3O5.C9H8BrN3O3.CH3F.CH2O3.CH4.2K.H/c1-5-21-10(19)6-8(18)11-15-7-9(14)17(11)16-12(20)22-13(2,3)4;1-2-16-9(15)5-3-12-13-6(10)4-11-8(13)7(5)14;1-2;2-1-4-3;;;;/h7H,5-6H2,1-4H3,(H,16,20);3-4,12H,2H2,1H3;1H3;1,3H;1H4;;;/q;;;;;2*+1;-1/p-1/i;;;;1D;;;
InChIKeyJMSKJNSQCZGJCB-TTZHHZLVSA-M
MW853.59 g/mol
LogP-3.00
Rot. Bonds8

About dipotassium;deuteriomethane;ethyl 3-[5-bromo-1-[(2-methylpropan-2-yl)oxycarbonylamino]imidazol-2-yl]-3-oxopropanoate;ethyl 3-bromo-8-oxo-5H-imidazo[1,2-b]pyridazine-7-carboxylate;fluoromethane;hydride;oxido formate

dipotassium;deuteriomethane;ethyl 3-[5-bromo-1-[(2-methylpropan-2-yl)oxycarbonylamino]imidazol-2-yl]-3-oxopropanoate;ethyl 3-bromo-8-oxo-5H-imidazo[1,2-b]pyridazine-7-carboxylate;fluoromethane;hydride;oxido formate (PubChem CID 163625145) has the molecular formula C25H35Br2FK2N6O11 and a molecular weight of 853.59 g/mol. Its IUPAC name is dipotassium;deuteriomethane;ethyl 3-[5-bromo-1-[(2-methylpropan-2-yl)oxycarbonylamino]imidazol-2-yl]-3-oxopropanoate;ethyl 3-bromo-8-oxo-5H-imidazo[1,2-b]pyridazine-7-carboxylate;fluoromethane;hydride;oxido formate.

Molecular Properties

Compound Namedipotassium;deuteriomethane;ethyl 3-[5-bromo-1-[(2-methylpropan-2-yl)oxycarbonylamino]imidazol-2-yl]-3-oxopropanoate;ethyl 3-bromo-8-oxo-5H-imidazo[1,2-b]pyridazine-7-carboxylate;fluoromethane;hydride;oxido formate
PubChem CID163625145
Molecular FormulaC25H35Br2FK2N6O11
Molecular Weight853.59 g/mol
Exact Mass851.01
IUPAC Namedipotassium;deuteriomethane;ethyl 3-[5-bromo-1-[(2-methylpropan-2-yl)oxycarbonylamino]imidazol-2-yl]-3-oxopropanoate;ethyl 3-bromo-8-oxo-5H-imidazo[1,2-b]pyridazine-7-carboxylate;fluoromethane;hydride;oxido formate
SMILESCCOC(=O)CC(=O)c1ncc(Br)n1NC(=O)OC(C)(C)C.CCOC(=O)c1c[nH]n2c(Br)cnc2c1=O.CF.O=CO[O-].[2H]C.[H-].[K+].[K+]
InChIInChI=1S/C13H18BrN3O5.C9H8BrN3O3.CH3F.CH2O3.CH4.2K.H/c1-5-21-10(19)6-8(18)11-15-7-9(14)17(11)16-12(20)22-13(2,3)4;1-2-16-9(15)5-3-12-13-6(10)4-11-8(13)7(5)14;1-2;2-1-4-3;;;;/h7H,5-6H2,1-4H3,(H,16,20);3-4,12H,2H2,1H3;1H3;1,3H;1H4;;;/q;;;;;2*+1;-1/p-1/i;;;;1D;;;
InChIKeyJMSKJNSQCZGJCB-TTZHHZLVSA-M
XLogP-3.00
TPSA225.34 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.59
LogP ≤ 5-3.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze dipotassium;deuteriomethane;ethyl 3-[5-bromo-1-[(2-methylpropan-2-yl)oxycarbonylamino]imidazol-2-yl]-3-oxopropanoate;ethyl 3-bromo-8-oxo-5H-imidazo[1,2-b]pyridazine-7-carboxylate;fluoromethane;hydride;oxido formate with MolForge

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Related Compounds

(3,5-dichlorophenyl)boronic acid;ethyl 3-bromo-8-oxo-5H-imidazo[1,2-b]pyridazine-7-carboxylate;ethyl 3-(3,5-dichlorophenyl)-8-oxo-5H-imidazo[1,2-b]pyridazine-7-carboxylate
CID 163743315
3-ethoxycarbonyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 67540522
ethyl 2-methyl-8-oxo-5H-imidazo[1,2-b]pyridazine-7-carboxylate
CID 162494493
CID 171352742
CID 171352742
ethyl 1-(4-fluorophenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyridine-3-carboxylate
CID 152573869
diethyl 4-oxo-6H-pyrazolo[5,1-c][1,2,4]triazine-3,8-dicarboxylate
CID 139267074
ethyl 7-oxo-5-[[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]methyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 126824361
dipotassium;5-(bromomethyl)-1,2,3-trifluorobenzene;tert-butyl N-[[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]carbamate;N-[[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-5-nitro-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide;ethyl 5-nitro-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxylate;hydride;methane;methyl 5-nitro-2-oxo-1H-pyridine-3-carboxylate;5-nitro-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxylic acid;oxido formate
CID 158634674
ethyl 3,4-dihydroxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]butanoate
CID 171898336
ethyl 8-methoxy-2-(trifluoromethyl)imidazo[1,2-b]pyridazine-7-carboxylate;ethyl 8-oxo-2-(trifluoromethyl)-5H-imidazo[1,2-b]pyridazine-7-carboxylate
CID 163752253
ethyl 2-(2-ethoxybutan-2-yl)-4-methylpyrimidine-5-carboxylate
CID 102972538
ethyl 5-ethenyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate
CID 166869398

Frequently Asked Questions

What is the IUPAC name of dipotassium;deuteriomethane;ethyl 3-[5-bromo-1-[(2-methylpropan-2-yl)oxycarbonylamino]imidazol-2-yl]-3-oxopropanoate;ethyl 3-bromo-8-oxo-5H-imidazo[1,2-b]pyridazine-7-carboxylate;fluoromethane;hydride;oxido formate?
The IUPAC name of dipotassium;deuteriomethane;ethyl 3-[5-bromo-1-[(2-methylpropan-2-yl)oxycarbonylamino]imidazol-2-yl]-3-oxopropanoate;ethyl 3-bromo-8-oxo-5H-imidazo[1,2-b]pyridazine-7-carboxylate;fluoromethane;hydride;oxido formate (CID 163625145) is dipotassium;deuteriomethane;ethyl 3-[5-bromo-1-[(2-methylpropan-2-yl)oxycarbonylamino]imidazol-2-yl]-3-oxopropanoate;ethyl 3-bromo-8-oxo-5H-imidazo[1,2-b]pyridazine-7-carboxylate;fluoromethane;hydride;oxido formate.
What is the SMILES notation for dipotassium;deuteriomethane;ethyl 3-[5-bromo-1-[(2-methylpropan-2-yl)oxycarbonylamino]imidazol-2-yl]-3-oxopropanoate;ethyl 3-bromo-8-oxo-5H-imidazo[1,2-b]pyridazine-7-carboxylate;fluoromethane;hydride;oxido formate?
The canonical SMILES for dipotassium;deuteriomethane;ethyl 3-[5-bromo-1-[(2-methylpropan-2-yl)oxycarbonylamino]imidazol-2-yl]-3-oxopropanoate;ethyl 3-bromo-8-oxo-5H-imidazo[1,2-b]pyridazine-7-carboxylate;fluoromethane;hydride;oxido formate is CCOC(=O)CC(=O)c1ncc(Br)n1NC(=O)OC(C)(C)C.CCOC(=O)c1c[nH]n2c(Br)cnc2c1=O.CF.O=CO[O-].[2H]C.[H-].[K+].[K+].
What is the InChIKey of dipotassium;deuteriomethane;ethyl 3-[5-bromo-1-[(2-methylpropan-2-yl)oxycarbonylamino]imidazol-2-yl]-3-oxopropanoate;ethyl 3-bromo-8-oxo-5H-imidazo[1,2-b]pyridazine-7-carboxylate;fluoromethane;hydride;oxido formate?
The InChIKey is JMSKJNSQCZGJCB-TTZHHZLVSA-M. The full InChI is InChI=1S/C13H18BrN3O5.C9H8BrN3O3.CH3F.CH2O3.CH4.2K.H/c1-5-21-10(19)6-8(18)11-15-7-9(14)17(11)16-12(20)22-13(2,3)4;1-2-16-9(15)5-3-12-13-6(10)4-11-8(13)7(5)14;1-2;2-1-4-3;;;;/h7H,5-6H2,1-4H3,(H,16,20);3-4,12H,2H2,1H3;1H3;1,3H;1H4;;;/q;;;;;2*+1;-1/p-1/i;;;;1D;;;.
What are the key properties of dipotassium;deuteriomethane;ethyl 3-[5-bromo-1-[(2-methylpropan-2-yl)oxycarbonylamino]imidazol-2-yl]-3-oxopropanoate;ethyl 3-bromo-8-oxo-5H-imidazo[1,2-b]pyridazine-7-carboxylate;fluoromethane;hydride;oxido formate?
dipotassium;deuteriomethane;ethyl 3-[5-bromo-1-[(2-methylpropan-2-yl)oxycarbonylamino]imidazol-2-yl]-3-oxopropanoate;ethyl 3-bromo-8-oxo-5H-imidazo[1,2-b]pyridazine-7-carboxylate;fluoromethane;hydride;oxido formate has a molecular weight of 853.59 g/mol, XLogP of -3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;deuteriomethane;ethyl 3-[5-bromo-1-[(2-methylpropan-2-yl)oxycarbonylamino]imidazol-2-yl]-3-oxopropanoate;ethyl 3-bromo-8-oxo-5H-imidazo[1,2-b]pyridazine-7-carboxylate;fluoromethane;hydride;oxido formate is sourced from PubChem (CID 163625145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).