N-[2-(cyclopropylamino)-4-isocyanophenyl]-6-methoxypyridazine-4-carboxamide;2-N-cyclopropyl-4-isocyanobenzene-1,2-diamine;1-cyclopropyl-6-isocyano-2-(6-methoxypyridazin-4-yl)benzimidazole;dichloromethane;6-methoxypyridazine-4-carboxylic acid;2,2,2-trifluoroacetaldehyde

C51H48Cl2F3N15O7 — CID 158988889

IUPACN-[2-(cyclopropylamino)-4-isocyanophenyl]-6-methoxypyridazine-4-carboxamide;2-N-cyclopropyl-4-isocyanobenzene-1,2-diamine;1-cyclopropyl-6-isocyano-2-(6-methoxypyridazin-4-yl)benzimidazole;dichloromethane;6-methoxypyridazine-4-carboxylic acid;2,2,2-trifluoroacetaldehyde
SMILESCOc1cc(C(=O)O)cnn1.ClCCl.O=CC(F)(F)F.[C-]#[N+]c1ccc(N)c(NC2CC2)c1.[C-]#[N+]c1ccc(NC(=O)c2cnnc(OC)c2)c(NC2CC2)c1.[C-]#[N+]c1ccc2nc(-c3cnnc(OC)c3)n(C3CC3)c2c1
InChIInChI=1S/C16H15N5O2.C16H13N5O.C10H11N3.C6H6N2O3.C2HF3O.CH2Cl2/c1-17-12-5-6-13(14(8-12)19-11-3-4-11)20-16(22)10-7-15(23-2)21-18-9-10;1-17-11-3-6-13-14(8-11)21(12-4-5-12)16(19-13)10-7-15(22-2)20-18-9-10;1-12-8-4-5-9(11)10(6-8)13-7-2-3-7;1-11-5-2-4(6(9)10)3-7-8-5;3-2(4,5)1-6;2-1-3/h5-9,11,19H,3-4H2,2H3,(H,20,22);3,6-9,12H,4-5H2,2H3;4-7,13H,2-3,11H2;2-3H,1H3,(H,9,10);1H;1H2
InChIKeyJPXMOAWDFFKURT-UHFFFAOYSA-N
MW1110.94 g/mol
LogP11.00
Rot. Bonds12

About N-[2-(cyclopropylamino)-4-isocyanophenyl]-6-methoxypyridazine-4-carboxamide;2-N-cyclopropyl-4-isocyanobenzene-1,2-diamine;1-cyclopropyl-6-isocyano-2-(6-methoxypyridazin-4-yl)benzimidazole;dichloromethane;6-methoxypyridazine-4-carboxylic acid;2,2,2-trifluoroacetaldehyde

N-[2-(cyclopropylamino)-4-isocyanophenyl]-6-methoxypyridazine-4-carboxamide;2-N-cyclopropyl-4-isocyanobenzene-1,2-diamine;1-cyclopropyl-6-isocyano-2-(6-methoxypyridazin-4-yl)benzimidazole;dichloromethane;6-methoxypyridazine-4-carboxylic acid;2,2,2-trifluoroacetaldehyde (PubChem CID 158988889) has the molecular formula C51H48Cl2F3N15O7 and a molecular weight of 1110.94 g/mol. Its IUPAC name is N-[2-(cyclopropylamino)-4-isocyanophenyl]-6-methoxypyridazine-4-carboxamide;2-N-cyclopropyl-4-isocyanobenzene-1,2-diamine;1-cyclopropyl-6-isocyano-2-(6-methoxypyridazin-4-yl)benzimidazole;dichloromethane;6-methoxypyridazine-4-carboxylic acid;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound NameN-[2-(cyclopropylamino)-4-isocyanophenyl]-6-methoxypyridazine-4-carboxamide;2-N-cyclopropyl-4-isocyanobenzene-1,2-diamine;1-cyclopropyl-6-isocyano-2-(6-methoxypyridazin-4-yl)benzimidazole;dichloromethane;6-methoxypyridazine-4-carboxylic acid;2,2,2-trifluoroacetaldehyde
PubChem CID158988889
Molecular FormulaC51H48Cl2F3N15O7
Molecular Weight1110.94 g/mol
Exact Mass1109.32
IUPAC NameN-[2-(cyclopropylamino)-4-isocyanophenyl]-6-methoxypyridazine-4-carboxamide;2-N-cyclopropyl-4-isocyanobenzene-1,2-diamine;1-cyclopropyl-6-isocyano-2-(6-methoxypyridazin-4-yl)benzimidazole;dichloromethane;6-methoxypyridazine-4-carboxylic acid;2,2,2-trifluoroacetaldehyde
SMILESCOc1cc(C(=O)O)cnn1.ClCCl.O=CC(F)(F)F.[C-]#[N+]c1ccc(N)c(NC2CC2)c1.[C-]#[N+]c1ccc(NC(=O)c2cnnc(OC)c2)c(NC2CC2)c1.[C-]#[N+]c1ccc2nc(-c3cnnc(OC)c3)n(C3CC3)c2c1
InChIInChI=1S/C16H15N5O2.C16H13N5O.C10H11N3.C6H6N2O3.C2HF3O.CH2Cl2/c1-17-12-5-6-13(14(8-12)19-11-3-4-11)20-16(22)10-7-15(23-2)21-18-9-10;1-17-11-3-6-13-14(8-11)21(12-4-5-12)16(19-13)10-7-15(22-2)20-18-9-10;1-12-8-4-5-9(11)10(6-8)13-7-2-3-7;1-11-5-2-4(6(9)10)3-7-8-5;3-2(4,5)1-6;2-1-3/h5-9,11,19H,3-4H2,2H3,(H,20,22);3,6-9,12H,4-5H2,2H3;4-7,13H,2-3,11H2;2-3H,1H3,(H,9,10);1H;1H2
InChIKeyJPXMOAWDFFKURT-UHFFFAOYSA-N
XLogP11.00
TPSA269.48 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001110.94
LogP ≤ 511.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze N-[2-(cyclopropylamino)-4-isocyanophenyl]-6-methoxypyridazine-4-carboxamide;2-N-cyclopropyl-4-isocyanobenzene-1,2-diamine;1-cyclopropyl-6-isocyano-2-(6-methoxypyridazin-4-yl)benzimidazole;dichloromethane;6-methoxypyridazine-4-carboxylic acid;2,2,2-trifluoroacetaldehyde with MolForge

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Related Compounds

6-chloro-N-[2-(ethylamino)-4-isocyanophenyl]pyridazine-4-carboxamide;2-(6-chloropyridazin-4-yl)-1-ethyl-6-isocyanobenzimidazole;(6-chloropyridazin-4-yl) formate;dichloromethane;2-N-ethyl-4-isocyanobenzene-1,2-diamine;2,2,2-trifluoroacetaldehyde
CID 157275263
N-[2-(cyclopropylamino)-4-fluorophenyl]-4-methylpyrimidine-5-carboxamide;2-N-cyclopropyl-4-fluorobenzene-1,2-diamine;1-cyclopropyl-6-fluoro-2-(4-methylpyrimidin-5-yl)benzimidazole;dichloromethane;4-methylpyrimidine-5-carboxylic acid;2,2,2-trifluoroacetaldehyde
CID 157477755
N-[2-(cyclopropylamino)-4-fluorophenyl]-4-methoxypyrimidine-5-carboxamide;2-N-cyclopropyl-4-fluorobenzene-1,2-diamine;1-cyclopropyl-6-fluoro-2-(4-methoxypyrimidin-5-yl)benzimidazole;dichloromethane;4-methoxypyrimidine-5-carboxylic acid;2,2,2-trifluoroacetaldehyde
CID 161758201
N-[2-(cyclopropylamino)-4-isocyanophenyl]-6-methoxypyridazine-4-carboxamide;2-N-cyclopropyl-4-isocyanobenzene-1,2-diamine;3-cyclopropyl-2-(6-methoxypyridazin-4-yl)benzimidazole-5-carbonitrile;dichloromethane;6-methoxypyridazine-4-carboxylic acid
CID 157959095
N-[2-(cyclopropylamino)-4-isocyanophenyl]-6-methoxypyridazine-4-carboxamide;2-N-cyclopropyl-4-isocyanobenzene-1,2-diamine;1-cyclopropyl-6-isocyano-2-(6-methoxypyridazin-4-yl)benzimidazole;dichloromethane;6-methoxypyridazine-4-carboxylic acid
CID 159883442
sodium;6-chloro-N-[2-(cyclopropylamino)-4-isocyanophenyl]pyridazine-4-carboxamide;2-chloro-2,2-difluoroacetate;6-chloropyridazine-4-carboxylic acid;1-cyclopropyl-2-[6-(difluoromethoxy)pyridazin-4-yl]-6-isocyanobenzimidazole;2-N-cyclopropyl-4-isocyanobenzene-1,2-diamine;4-(1-cyclopropyl-6-isocyanobenzimidazol-2-yl)-1H-pyridazin-6-one;ethanol;ethyl acetate;methane
CID 159942571
lithium;N-[2-(cyclopropylamino)-4-fluorophenyl]-4-(difluoromethyl)pyrimidine-5-carboxamide;1-cyclopropyl-2-[4-(difluoromethyl)pyrimidin-5-yl]-6-fluorobenzimidazole;2-N-cyclopropyl-4-fluorobenzene-1,2-diamine;dichloromethane;4-(difluoromethyl)pyrimidine-5-carboxylic acid;ethyl 4-(difluoromethyl)pyrimidine-5-carboxylate;hydroxide
CID 160035928

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopropylamino)-4-isocyanophenyl]-6-methoxypyridazine-4-carboxamide;2-N-cyclopropyl-4-isocyanobenzene-1,2-diamine;1-cyclopropyl-6-isocyano-2-(6-methoxypyridazin-4-yl)benzimidazole;dichloromethane;6-methoxypyridazine-4-carboxylic acid;2,2,2-trifluoroacetaldehyde?
The IUPAC name of N-[2-(cyclopropylamino)-4-isocyanophenyl]-6-methoxypyridazine-4-carboxamide;2-N-cyclopropyl-4-isocyanobenzene-1,2-diamine;1-cyclopropyl-6-isocyano-2-(6-methoxypyridazin-4-yl)benzimidazole;dichloromethane;6-methoxypyridazine-4-carboxylic acid;2,2,2-trifluoroacetaldehyde (CID 158988889) is N-[2-(cyclopropylamino)-4-isocyanophenyl]-6-methoxypyridazine-4-carboxamide;2-N-cyclopropyl-4-isocyanobenzene-1,2-diamine;1-cyclopropyl-6-isocyano-2-(6-methoxypyridazin-4-yl)benzimidazole;dichloromethane;6-methoxypyridazine-4-carboxylic acid;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for N-[2-(cyclopropylamino)-4-isocyanophenyl]-6-methoxypyridazine-4-carboxamide;2-N-cyclopropyl-4-isocyanobenzene-1,2-diamine;1-cyclopropyl-6-isocyano-2-(6-methoxypyridazin-4-yl)benzimidazole;dichloromethane;6-methoxypyridazine-4-carboxylic acid;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for N-[2-(cyclopropylamino)-4-isocyanophenyl]-6-methoxypyridazine-4-carboxamide;2-N-cyclopropyl-4-isocyanobenzene-1,2-diamine;1-cyclopropyl-6-isocyano-2-(6-methoxypyridazin-4-yl)benzimidazole;dichloromethane;6-methoxypyridazine-4-carboxylic acid;2,2,2-trifluoroacetaldehyde is COc1cc(C(=O)O)cnn1.ClCCl.O=CC(F)(F)F.[C-]#[N+]c1ccc(N)c(NC2CC2)c1.[C-]#[N+]c1ccc(NC(=O)c2cnnc(OC)c2)c(NC2CC2)c1.[C-]#[N+]c1ccc2nc(-c3cnnc(OC)c3)n(C3CC3)c2c1.
What is the InChIKey of N-[2-(cyclopropylamino)-4-isocyanophenyl]-6-methoxypyridazine-4-carboxamide;2-N-cyclopropyl-4-isocyanobenzene-1,2-diamine;1-cyclopropyl-6-isocyano-2-(6-methoxypyridazin-4-yl)benzimidazole;dichloromethane;6-methoxypyridazine-4-carboxylic acid;2,2,2-trifluoroacetaldehyde?
The InChIKey is JPXMOAWDFFKURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O2.C16H13N5O.C10H11N3.C6H6N2O3.C2HF3O.CH2Cl2/c1-17-12-5-6-13(14(8-12)19-11-3-4-11)20-16(22)10-7-15(23-2)21-18-9-10;1-17-11-3-6-13-14(8-11)21(12-4-5-12)16(19-13)10-7-15(22-2)20-18-9-10;1-12-8-4-5-9(11)10(6-8)13-7-2-3-7;1-11-5-2-4(6(9)10)3-7-8-5;3-2(4,5)1-6;2-1-3/h5-9,11,19H,3-4H2,2H3,(H,20,22);3,6-9,12H,4-5H2,2H3;4-7,13H,2-3,11H2;2-3H,1H3,(H,9,10);1H;1H2.
What are the key properties of N-[2-(cyclopropylamino)-4-isocyanophenyl]-6-methoxypyridazine-4-carboxamide;2-N-cyclopropyl-4-isocyanobenzene-1,2-diamine;1-cyclopropyl-6-isocyano-2-(6-methoxypyridazin-4-yl)benzimidazole;dichloromethane;6-methoxypyridazine-4-carboxylic acid;2,2,2-trifluoroacetaldehyde?
N-[2-(cyclopropylamino)-4-isocyanophenyl]-6-methoxypyridazine-4-carboxamide;2-N-cyclopropyl-4-isocyanobenzene-1,2-diamine;1-cyclopropyl-6-isocyano-2-(6-methoxypyridazin-4-yl)benzimidazole;dichloromethane;6-methoxypyridazine-4-carboxylic acid;2,2,2-trifluoroacetaldehyde has a molecular weight of 1110.94 g/mol, XLogP of 11.00, 12 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopropylamino)-4-isocyanophenyl]-6-methoxypyridazine-4-carboxamide;2-N-cyclopropyl-4-isocyanobenzene-1,2-diamine;1-cyclopropyl-6-isocyano-2-(6-methoxypyridazin-4-yl)benzimidazole;dichloromethane;6-methoxypyridazine-4-carboxylic acid;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158988889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).