2-[(4-chloro-6-cyclopropyl-2-pyridinyl)methyl]isoindole-1,3-dione;cyclopropylboronic acid;[6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;2-[[6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]isoindole-1,3-dione;(4,6-dichloro-2-pyridinyl)methanol;2-[(4,6-dichloro-2-pyridinyl)methyl]isoindole-1,3-dione;hydrazine;methanol;methyl 4,6-dichloropyridine-2-carboxylate;[4-(trifluoromethyl)phenyl]boronic acid;hydrate

C91H82B2Cl7F9N16O15 — CID 157448171

IUPAC2-[(4-chloro-6-cyclopropyl-2-pyridinyl)methyl]isoindole-1,3-dione;cyclopropylboronic acid;[6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;2-[[6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]isoindole-1,3-dione;(4,6-dichloro-2-pyridinyl)methanol;2-[(4,6-dichloro-2-pyridinyl)methyl]isoindole-1,3-dione;hydrazine;methanol;methyl 4,6-dichloropyridine-2-carboxylate;[4-(trifluoromethyl)phenyl]boronic acid;hydrate
SMILESCO.COC(=O)c1cc(Cl)cc(Cl)n1.NCc1cc(-c2cnc(C(F)(F)F)nc2)cc(C2CC2)n1.NN.O.O=C1c2ccccc2C(=O)N1Cc1cc(-c2cnc(C(F)(F)F)nc2)cc(C2CC2)n1.O=C1c2ccccc2C(=O)N1Cc1cc(Cl)cc(C2CC2)n1.O=C1c2ccccc2C(=O)N1Cc1cc(Cl)cc(Cl)n1.OB(O)C1CC1.OB(O)c1ccc(C(F)(F)F)cc1.OCc1cc(Cl)cc(Cl)n1
InChIInChI=1S/C22H15F3N4O2.C17H13ClN2O2.C14H8Cl2N2O2.C14H13F3N4.C7H6BF3O2.C7H5Cl2NO2.C6H5Cl2NO.C3H7BO2.CH4O.H4N2.H2O/c23-22(24,25)21-26-9-14(10-27-21)13-7-15(28-18(8-13)12-5-6-12)11-29-19(30)16-3-1-2-4-17(16)20(29)31;18-11-7-12(19-15(8-11)10-5-6-10)9-20-16(21)13-3-1-2-4-14(13)17(20)22;15-8-5-9(17-12(16)6-8)7-18-13(19)10-3-1-2-4-11(10)14(18)20;15-14(16,17)13-19-6-10(7-20-13)9-3-11(5-18)21-12(4-9)8-1-2-8;9-7(10,11)5-1-3-6(4-2-5)8(12)13;1-12-7(11)5-2-4(8)3-6(9)10-5;7-4-1-5(3-10)9-6(8)2-4;5-4(6)3-1-2-3;2*1-2;/h1-4,7-10,12H,5-6,11H2;1-4,7-8,10H,5-6,9H2;1-6H,7H2;3-4,6-8H,1-2,5,18H2;1-4,12-13H;2-3H,1H3;1-2,10H,3H2;3,5-6H,1-2H2;2H,1H3;1-2H2;1H2
InChIKeyNGBLHUHJDATCKO-UHFFFAOYSA-N
MW2080.53 g/mol
LogP15.38
Rot. Bonds16

About 2-[(4-chloro-6-cyclopropyl-2-pyridinyl)methyl]isoindole-1,3-dione;cyclopropylboronic acid;[6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;2-[[6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]isoindole-1,3-dione;(4,6-dichloro-2-pyridinyl)methanol;2-[(4,6-dichloro-2-pyridinyl)methyl]isoindole-1,3-dione;hydrazine;methanol;methyl 4,6-dichloropyridine-2-carboxylate;[4-(trifluoromethyl)phenyl]boronic acid;hydrate

2-[(4-chloro-6-cyclopropyl-2-pyridinyl)methyl]isoindole-1,3-dione;cyclopropylboronic acid;[6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;2-[[6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]isoindole-1,3-dione;(4,6-dichloro-2-pyridinyl)methanol;2-[(4,6-dichloro-2-pyridinyl)methyl]isoindole-1,3-dione;hydrazine;methanol;methyl 4,6-dichloropyridine-2-carboxylate;[4-(trifluoromethyl)phenyl]boronic acid;hydrate (PubChem CID 157448171) has the molecular formula C91H82B2Cl7F9N16O15 and a molecular weight of 2080.53 g/mol. Its IUPAC name is 2-[(4-chloro-6-cyclopropyl-2-pyridinyl)methyl]isoindole-1,3-dione;cyclopropylboronic acid;[6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;2-[[6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]isoindole-1,3-dione;(4,6-dichloro-2-pyridinyl)methanol;2-[(4,6-dichloro-2-pyridinyl)methyl]isoindole-1,3-dione;hydrazine;methanol;methyl 4,6-dichloropyridine-2-carboxylate;[4-(trifluoromethyl)phenyl]boronic acid;hydrate.

Molecular Properties

Compound Name2-[(4-chloro-6-cyclopropyl-2-pyridinyl)methyl]isoindole-1,3-dione;cyclopropylboronic acid;[6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;2-[[6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]isoindole-1,3-dione;(4,6-dichloro-2-pyridinyl)methanol;2-[(4,6-dichloro-2-pyridinyl)methyl]isoindole-1,3-dione;hydrazine;methanol;methyl 4,6-dichloropyridine-2-carboxylate;[4-(trifluoromethyl)phenyl]boronic acid;hydrate
PubChem CID157448171
Molecular FormulaC91H82B2Cl7F9N16O15
Molecular Weight2080.53 g/mol
Exact Mass2076.40
IUPAC Name2-[(4-chloro-6-cyclopropyl-2-pyridinyl)methyl]isoindole-1,3-dione;cyclopropylboronic acid;[6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;2-[[6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]isoindole-1,3-dione;(4,6-dichloro-2-pyridinyl)methanol;2-[(4,6-dichloro-2-pyridinyl)methyl]isoindole-1,3-dione;hydrazine;methanol;methyl 4,6-dichloropyridine-2-carboxylate;[4-(trifluoromethyl)phenyl]boronic acid;hydrate
SMILESCO.COC(=O)c1cc(Cl)cc(Cl)n1.NCc1cc(-c2cnc(C(F)(F)F)nc2)cc(C2CC2)n1.NN.O.O=C1c2ccccc2C(=O)N1Cc1cc(-c2cnc(C(F)(F)F)nc2)cc(C2CC2)n1.O=C1c2ccccc2C(=O)N1Cc1cc(Cl)cc(C2CC2)n1.O=C1c2ccccc2C(=O)N1Cc1cc(Cl)cc(Cl)n1.OB(O)C1CC1.OB(O)c1ccc(C(F)(F)F)cc1.OCc1cc(Cl)cc(Cl)n1
InChIInChI=1S/C22H15F3N4O2.C17H13ClN2O2.C14H8Cl2N2O2.C14H13F3N4.C7H6BF3O2.C7H5Cl2NO2.C6H5Cl2NO.C3H7BO2.CH4O.H4N2.H2O/c23-22(24,25)21-26-9-14(10-27-21)13-7-15(28-18(8-13)12-5-6-12)11-29-19(30)16-3-1-2-4-17(16)20(29)31;18-11-7-12(19-15(8-11)10-5-6-10)9-20-16(21)13-3-1-2-4-14(13)17(20)22;15-8-5-9(17-12(16)6-8)7-18-13(19)10-3-1-2-4-11(10)14(18)20;15-14(16,17)13-19-6-10(7-20-13)9-3-11(5-18)21-12(4-9)8-1-2-8;9-7(10,11)5-1-3-6(4-2-5)8(12)13;1-12-7(11)5-2-4(8)3-6(9)10-5;7-4-1-5(3-10)9-6(8)2-4;5-4(6)3-1-2-3;2*1-2;/h1-4,7-10,12H,5-6,11H2;1-4,7-8,10H,5-6,9H2;1-6H,7H2;3-4,6-8H,1-2,5,18H2;1-4,12-13H;2-3H,1H3;1-2,10H,3H2;3,5-6H,1-2H2;2H,1H3;1-2H2;1H2
InChIKeyNGBLHUHJDATCKO-UHFFFAOYSA-N
XLogP15.38
TPSA498.28 Ų
H-Bond Donors9
H-Bond Acceptors27
Rotatable Bonds16
Heavy Atoms140
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002080.53
LogP ≤ 515.38
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[(4-chloro-6-cyclopropyl-2-pyridinyl)methyl]isoindole-1,3-dione;cyclopropylboronic acid;[6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;2-[[6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]isoindole-1,3-dione;(4,6-dichloro-2-pyridinyl)methanol;2-[(4,6-dichloro-2-pyridinyl)methyl]isoindole-1,3-dione;hydrazine;methanol;methyl 4,6-dichloropyridine-2-carboxylate;[4-(trifluoromethyl)phenyl]boronic acid;hydrate with MolForge

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Related Compounds

tert-butyl 3-[6-(5-methylpyrimidin-2-yl)pyrimidin-4-yl]propanoate;(6-chloropyrimidin-4-yl)methanol;2-[(6-chloropyrimidin-4-yl)methyl]isoindole-1,3-dione;isoindole-1,3-dione;methanol;methyl 6-chloropyrimidine-4-carboxylate;methyl 6-oxo-1H-pyrimidine-4-carboxylate;bis([6-(5-methylpyrimidin-2-yl)pyrimidin-4-yl]methanamine);2-[[6-(5-methylpyrimidin-2-yl)pyrimidin-4-yl]methyl]isoindole-1,3-dione;6-oxo-1H-pyrimidine-4-carboxylic acid;thionyl dichloride;[4-(trifluoromethyl)phenyl]boronic acid;hydrochloride
CID 157413350
Potassium;6-chloro-2-cyclopropyl-3-methylpyridine-4-carbaldehyde;bis((6-chloro-2-cyclopropyl-3-methyl-4-pyridinyl)methanol);2-[(6-chloro-2-cyclopropyl-3-methyl-4-pyridinyl)methyl]isoindole-1,3-dione;2-[[2-cyclopropyl-3-methyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]isoindole-1,3-dione;deuterio(fluoro)methane;hydrazine;isoindol-2-ide-1,3-dione;methanol;methyl 6-chloro-2-cyclopropyl-3-iodopyridine-4-carboxylate;methyl 6-chloro-2-cyclopropyl-3-methylpyridine-4-carboxylate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine;hydrate
CID 161879724
(3R)-7-(2-chloro-5-methylpyrimidin-4-yl)-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;(3R)-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-7-[5-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;methyl 2-[[(3R)-7-(2-chloro-5-methylpyrimidin-4-yl)-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-fluorobenzoate;propan-2-amine
CID 157998658
6-chlorospiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,1'-cyclopropane];1-(6-chlorospiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]-1-yl)ethanone;[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]-6-yl]-morpholin-4-ylmethanone;methyl 1-acetylspiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]-6-carboxylate;morpholin-4-yl(spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,1'-cyclopropane]-6-yl)methanone;spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,1'-cyclopropane]-6-carboxylic acid
CID 161653276

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-6-cyclopropyl-2-pyridinyl)methyl]isoindole-1,3-dione;cyclopropylboronic acid;[6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;2-[[6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]isoindole-1,3-dione;(4,6-dichloro-2-pyridinyl)methanol;2-[(4,6-dichloro-2-pyridinyl)methyl]isoindole-1,3-dione;hydrazine;methanol;methyl 4,6-dichloropyridine-2-carboxylate;[4-(trifluoromethyl)phenyl]boronic acid;hydrate?
The IUPAC name of 2-[(4-chloro-6-cyclopropyl-2-pyridinyl)methyl]isoindole-1,3-dione;cyclopropylboronic acid;[6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;2-[[6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]isoindole-1,3-dione;(4,6-dichloro-2-pyridinyl)methanol;2-[(4,6-dichloro-2-pyridinyl)methyl]isoindole-1,3-dione;hydrazine;methanol;methyl 4,6-dichloropyridine-2-carboxylate;[4-(trifluoromethyl)phenyl]boronic acid;hydrate (CID 157448171) is 2-[(4-chloro-6-cyclopropyl-2-pyridinyl)methyl]isoindole-1,3-dione;cyclopropylboronic acid;[6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;2-[[6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]isoindole-1,3-dione;(4,6-dichloro-2-pyridinyl)methanol;2-[(4,6-dichloro-2-pyridinyl)methyl]isoindole-1,3-dione;hydrazine;methanol;methyl 4,6-dichloropyridine-2-carboxylate;[4-(trifluoromethyl)phenyl]boronic acid;hydrate.
What is the SMILES notation for 2-[(4-chloro-6-cyclopropyl-2-pyridinyl)methyl]isoindole-1,3-dione;cyclopropylboronic acid;[6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;2-[[6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]isoindole-1,3-dione;(4,6-dichloro-2-pyridinyl)methanol;2-[(4,6-dichloro-2-pyridinyl)methyl]isoindole-1,3-dione;hydrazine;methanol;methyl 4,6-dichloropyridine-2-carboxylate;[4-(trifluoromethyl)phenyl]boronic acid;hydrate?
The canonical SMILES for 2-[(4-chloro-6-cyclopropyl-2-pyridinyl)methyl]isoindole-1,3-dione;cyclopropylboronic acid;[6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;2-[[6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]isoindole-1,3-dione;(4,6-dichloro-2-pyridinyl)methanol;2-[(4,6-dichloro-2-pyridinyl)methyl]isoindole-1,3-dione;hydrazine;methanol;methyl 4,6-dichloropyridine-2-carboxylate;[4-(trifluoromethyl)phenyl]boronic acid;hydrate is CO.COC(=O)c1cc(Cl)cc(Cl)n1.NCc1cc(-c2cnc(C(F)(F)F)nc2)cc(C2CC2)n1.NN.O.O=C1c2ccccc2C(=O)N1Cc1cc(-c2cnc(C(F)(F)F)nc2)cc(C2CC2)n1.O=C1c2ccccc2C(=O)N1Cc1cc(Cl)cc(C2CC2)n1.O=C1c2ccccc2C(=O)N1Cc1cc(Cl)cc(Cl)n1.OB(O)C1CC1.OB(O)c1ccc(C(F)(F)F)cc1.OCc1cc(Cl)cc(Cl)n1.
What is the InChIKey of 2-[(4-chloro-6-cyclopropyl-2-pyridinyl)methyl]isoindole-1,3-dione;cyclopropylboronic acid;[6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;2-[[6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]isoindole-1,3-dione;(4,6-dichloro-2-pyridinyl)methanol;2-[(4,6-dichloro-2-pyridinyl)methyl]isoindole-1,3-dione;hydrazine;methanol;methyl 4,6-dichloropyridine-2-carboxylate;[4-(trifluoromethyl)phenyl]boronic acid;hydrate?
The InChIKey is NGBLHUHJDATCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N4O2.C17H13ClN2O2.C14H8Cl2N2O2.C14H13F3N4.C7H6BF3O2.C7H5Cl2NO2.C6H5Cl2NO.C3H7BO2.CH4O.H4N2.H2O/c23-22(24,25)21-26-9-14(10-27-21)13-7-15(28-18(8-13)12-5-6-12)11-29-19(30)16-3-1-2-4-17(16)20(29)31;18-11-7-12(19-15(8-11)10-5-6-10)9-20-16(21)13-3-1-2-4-14(13)17(20)22;15-8-5-9(17-12(16)6-8)7-18-13(19)10-3-1-2-4-11(10)14(18)20;15-14(16,17)13-19-6-10(7-20-13)9-3-11(5-18)21-12(4-9)8-1-2-8;9-7(10,11)5-1-3-6(4-2-5)8(12)13;1-12-7(11)5-2-4(8)3-6(9)10-5;7-4-1-5(3-10)9-6(8)2-4;5-4(6)3-1-2-3;2*1-2;/h1-4,7-10,12H,5-6,11H2;1-4,7-8,10H,5-6,9H2;1-6H,7H2;3-4,6-8H,1-2,5,18H2;1-4,12-13H;2-3H,1H3;1-2,10H,3H2;3,5-6H,1-2H2;2H,1H3;1-2H2;1H2.
What are the key properties of 2-[(4-chloro-6-cyclopropyl-2-pyridinyl)methyl]isoindole-1,3-dione;cyclopropylboronic acid;[6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;2-[[6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]isoindole-1,3-dione;(4,6-dichloro-2-pyridinyl)methanol;2-[(4,6-dichloro-2-pyridinyl)methyl]isoindole-1,3-dione;hydrazine;methanol;methyl 4,6-dichloropyridine-2-carboxylate;[4-(trifluoromethyl)phenyl]boronic acid;hydrate?
2-[(4-chloro-6-cyclopropyl-2-pyridinyl)methyl]isoindole-1,3-dione;cyclopropylboronic acid;[6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;2-[[6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]isoindole-1,3-dione;(4,6-dichloro-2-pyridinyl)methanol;2-[(4,6-dichloro-2-pyridinyl)methyl]isoindole-1,3-dione;hydrazine;methanol;methyl 4,6-dichloropyridine-2-carboxylate;[4-(trifluoromethyl)phenyl]boronic acid;hydrate has a molecular weight of 2080.53 g/mol, XLogP of 15.38, 16 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-6-cyclopropyl-2-pyridinyl)methyl]isoindole-1,3-dione;cyclopropylboronic acid;[6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;2-[[6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]isoindole-1,3-dione;(4,6-dichloro-2-pyridinyl)methanol;2-[(4,6-dichloro-2-pyridinyl)methyl]isoindole-1,3-dione;hydrazine;methanol;methyl 4,6-dichloropyridine-2-carboxylate;[4-(trifluoromethyl)phenyl]boronic acid;hydrate is sourced from PubChem (CID 157448171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).