2-[[4-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-1,2-dihydropyridin-2-yl]-1H-pyrazol-5-yl]methyl]isoindole-1,3-dione;7,7,8,8,9,9-hexadeuterio-1-ethanimidoyl-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-10H-phenanthridin-2-amine;8,8,9,9,10,10-hexadeuterio-5-fluoro-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,11-dihydropyrazolo[4,3-a]phenanthridine;7-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)-3a,8,9,10,11,11c-hexahydro-3H-pyrazolo[4,3-a]phenanthridine;[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-pyrazolo[4,5-f]quinolin-9-yl] formate

C101H89BF10N24O6 — CID 163843676

IUPAC2-[[4-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-1,2-dihydropyridin-2-yl]-1H-pyrazol-5-yl]methyl]isoindole-1,3-dione;7,7,8,8,9,9-hexadeuterio-1-ethanimidoyl-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-10H-phenanthridin-2-amine;8,8,9,9,10,10-hexadeuterio-5-fluoro-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,11-dihydropyrazolo[4,3-a]phenanthridine;7-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)-3a,8,9,10,11,11c-hexahydro-3H-pyrazolo[4,3-a]phenanthridine;[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-pyrazolo[4,5-f]quinolin-9-yl] formate
SMILESC=Cc1[nH]ncc1C1=CNC(c2cn[nH]c2CN2C(=O)c3ccccc3C2=O)C=C1CCCC.CC1(C)OB(O)c2ccc(-c3nc4c(c5c3CCCC5)C3C=NNC3C=C4)cc21.O=COc1cc(-c2cn[nH]c2C(F)(F)F)nc2ccc3[nH]ncc3c12.[2H]C1([2H])Cc2c(c(-c3cn[nH]c3C(F)(F)F)nc3c(F)cc4[nH]ncc4c23)C([2H])([2H])C1([2H])[2H].[H]/N=C(\C)c1c(N)ccc2nc(-c3cn[nH]c3C(F)(F)F)c3c(c12)CC([2H])([2H])C([2H])([2H])C3([2H])[2H]
InChIInChI=1S/C26H26N6O2.C23H24BN3O2.C19H18F3N5.C18H13F4N5.C15H8F3N5O2/c1-3-5-8-16-11-23(27-12-19(16)20-13-28-30-22(20)4-2)21-14-29-31-24(21)15-32-25(33)17-9-6-7-10-18(17)26(32)34;1-23(2)17-11-13(7-8-18(17)24(28)29-23)22-15-6-4-3-5-14(15)21-16-12-25-27-19(16)9-10-20(21)26-22;1-9(23)15-13(24)6-7-14-16(15)10-4-2-3-5-11(10)17(26-14)12-8-25-27-18(12)19(20,21)22;19-12-5-13-10(6-23-26-13)14-8-3-1-2-4-9(8)15(25-16(12)14)11-7-24-27-17(11)18(20,21)22;16-15(17,18)14-8(5-20-23-14)11-3-12(25-6-24)13-7-4-19-22-9(7)1-2-10(13)21-11/h4,6-7,9-14,23,27H,2-3,5,8,15H2,1H3,(H,28,30)(H,29,31);7-12,16,19,27-28H,3-6H2,1-2H3;6-8,23H,2-5,24H2,1H3,(H,25,27);5-7H,1-4H2,(H,23,26)(H,24,27);1-6H,(H,19,22)(H,20,23)/b;;23-9+;;/i;;2D2,3D2,5D2;1D2,2D2,4D2;
InChIKeyOOFWTVFIFIJANC-WSFURMDTSA-N
MW1947.85 g/mol
LogP19.11
Rot. Bonds15

About 2-[[4-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-1,2-dihydropyridin-2-yl]-1H-pyrazol-5-yl]methyl]isoindole-1,3-dione;7,7,8,8,9,9-hexadeuterio-1-ethanimidoyl-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-10H-phenanthridin-2-amine;8,8,9,9,10,10-hexadeuterio-5-fluoro-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,11-dihydropyrazolo[4,3-a]phenanthridine;7-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)-3a,8,9,10,11,11c-hexahydro-3H-pyrazolo[4,3-a]phenanthridine;[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-pyrazolo[4,5-f]quinolin-9-yl] formate

2-[[4-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-1,2-dihydropyridin-2-yl]-1H-pyrazol-5-yl]methyl]isoindole-1,3-dione;7,7,8,8,9,9-hexadeuterio-1-ethanimidoyl-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-10H-phenanthridin-2-amine;8,8,9,9,10,10-hexadeuterio-5-fluoro-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,11-dihydropyrazolo[4,3-a]phenanthridine;7-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)-3a,8,9,10,11,11c-hexahydro-3H-pyrazolo[4,3-a]phenanthridine;[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-pyrazolo[4,5-f]quinolin-9-yl] formate (PubChem CID 163843676) has the molecular formula C101H89BF10N24O6 and a molecular weight of 1947.85 g/mol. Its IUPAC name is 2-[[4-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-1,2-dihydropyridin-2-yl]-1H-pyrazol-5-yl]methyl]isoindole-1,3-dione;7,7,8,8,9,9-hexadeuterio-1-ethanimidoyl-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-10H-phenanthridin-2-amine;8,8,9,9,10,10-hexadeuterio-5-fluoro-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,11-dihydropyrazolo[4,3-a]phenanthridine;7-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)-3a,8,9,10,11,11c-hexahydro-3H-pyrazolo[4,3-a]phenanthridine;[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-pyrazolo[4,5-f]quinolin-9-yl] formate.

Molecular Properties

Compound Name2-[[4-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-1,2-dihydropyridin-2-yl]-1H-pyrazol-5-yl]methyl]isoindole-1,3-dione;7,7,8,8,9,9-hexadeuterio-1-ethanimidoyl-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-10H-phenanthridin-2-amine;8,8,9,9,10,10-hexadeuterio-5-fluoro-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,11-dihydropyrazolo[4,3-a]phenanthridine;7-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)-3a,8,9,10,11,11c-hexahydro-3H-pyrazolo[4,3-a]phenanthridine;[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-pyrazolo[4,5-f]quinolin-9-yl] formate
PubChem CID163843676
Molecular FormulaC101H89BF10N24O6
Molecular Weight1947.85 g/mol
Exact Mass1946.81
IUPAC Name2-[[4-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-1,2-dihydropyridin-2-yl]-1H-pyrazol-5-yl]methyl]isoindole-1,3-dione;7,7,8,8,9,9-hexadeuterio-1-ethanimidoyl-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-10H-phenanthridin-2-amine;8,8,9,9,10,10-hexadeuterio-5-fluoro-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,11-dihydropyrazolo[4,3-a]phenanthridine;7-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)-3a,8,9,10,11,11c-hexahydro-3H-pyrazolo[4,3-a]phenanthridine;[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-pyrazolo[4,5-f]quinolin-9-yl] formate
SMILESC=Cc1[nH]ncc1C1=CNC(c2cn[nH]c2CN2C(=O)c3ccccc3C2=O)C=C1CCCC.CC1(C)OB(O)c2ccc(-c3nc4c(c5c3CCCC5)C3C=NNC3C=C4)cc21.O=COc1cc(-c2cn[nH]c2C(F)(F)F)nc2ccc3[nH]ncc3c12.[2H]C1([2H])Cc2c(c(-c3cn[nH]c3C(F)(F)F)nc3c(F)cc4[nH]ncc4c23)C([2H])([2H])C1([2H])[2H].[H]/N=C(\C)c1c(N)ccc2nc(-c3cn[nH]c3C(F)(F)F)c3c(c12)CC([2H])([2H])C([2H])([2H])C3([2H])[2H]
InChIInChI=1S/C26H26N6O2.C23H24BN3O2.C19H18F3N5.C18H13F4N5.C15H8F3N5O2/c1-3-5-8-16-11-23(27-12-19(16)20-13-28-30-22(20)4-2)21-14-29-31-24(21)15-32-25(33)17-9-6-7-10-18(17)26(32)34;1-23(2)17-11-13(7-8-18(17)24(28)29-23)22-15-6-4-3-5-14(15)21-16-12-25-27-19(16)9-10-20(21)26-22;1-9(23)15-13(24)6-7-14-16(15)10-4-2-3-5-11(10)17(26-14)12-8-25-27-18(12)19(20,21)22;19-12-5-13-10(6-23-26-13)14-8-3-1-2-4-9(8)15(25-16(12)14)11-7-24-27-17(11)18(20,21)22;16-15(17,18)14-8(5-20-23-14)11-3-12(25-6-24)13-7-4-19-22-9(7)1-2-10(13)21-11/h4,6-7,9-14,23,27H,2-3,5,8,15H2,1H3,(H,28,30)(H,29,31);7-12,16,19,27-28H,3-6H2,1-2H3;6-8,23H,2-5,24H2,1H3,(H,25,27);5-7H,1-4H2,(H,23,26)(H,24,27);1-6H,(H,19,22)(H,20,23)/b;;23-9+;;/i;;2D2,3D2,5D2;1D2,2D2,4D2;
InChIKeyOOFWTVFIFIJANC-WSFURMDTSA-N
XLogP19.11
TPSA431.75 Ų
H-Bond Donors12
H-Bond Acceptors22
Rotatable Bonds15
Heavy Atoms142
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001947.85
LogP ≤ 519.11
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[[4-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-1,2-dihydropyridin-2-yl]-1H-pyrazol-5-yl]methyl]isoindole-1,3-dione;7,7,8,8,9,9-hexadeuterio-1-ethanimidoyl-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-10H-phenanthridin-2-amine;8,8,9,9,10,10-hexadeuterio-5-fluoro-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,11-dihydropyrazolo[4,3-a]phenanthridine;7-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)-3a,8,9,10,11,11c-hexahydro-3H-pyrazolo[4,3-a]phenanthridine;[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-pyrazolo[4,5-f]quinolin-9-yl] formate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-1,2-dihydropyridin-2-yl]-1H-pyrazol-5-yl]methyl]isoindole-1,3-dione;7,7,8,8,9,9-hexadeuterio-1-ethanimidoyl-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-10H-phenanthridin-2-amine;8,8,9,9,10,10-hexadeuterio-5-fluoro-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,11-dihydropyrazolo[4,3-a]phenanthridine;7-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)-3a,8,9,10,11,11c-hexahydro-3H-pyrazolo[4,3-a]phenanthridine;[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-pyrazolo[4,5-f]quinolin-9-yl] formate?
The IUPAC name of 2-[[4-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-1,2-dihydropyridin-2-yl]-1H-pyrazol-5-yl]methyl]isoindole-1,3-dione;7,7,8,8,9,9-hexadeuterio-1-ethanimidoyl-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-10H-phenanthridin-2-amine;8,8,9,9,10,10-hexadeuterio-5-fluoro-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,11-dihydropyrazolo[4,3-a]phenanthridine;7-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)-3a,8,9,10,11,11c-hexahydro-3H-pyrazolo[4,3-a]phenanthridine;[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-pyrazolo[4,5-f]quinolin-9-yl] formate (CID 163843676) is 2-[[4-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-1,2-dihydropyridin-2-yl]-1H-pyrazol-5-yl]methyl]isoindole-1,3-dione;7,7,8,8,9,9-hexadeuterio-1-ethanimidoyl-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-10H-phenanthridin-2-amine;8,8,9,9,10,10-hexadeuterio-5-fluoro-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,11-dihydropyrazolo[4,3-a]phenanthridine;7-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)-3a,8,9,10,11,11c-hexahydro-3H-pyrazolo[4,3-a]phenanthridine;[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-pyrazolo[4,5-f]quinolin-9-yl] formate.
What is the SMILES notation for 2-[[4-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-1,2-dihydropyridin-2-yl]-1H-pyrazol-5-yl]methyl]isoindole-1,3-dione;7,7,8,8,9,9-hexadeuterio-1-ethanimidoyl-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-10H-phenanthridin-2-amine;8,8,9,9,10,10-hexadeuterio-5-fluoro-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,11-dihydropyrazolo[4,3-a]phenanthridine;7-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)-3a,8,9,10,11,11c-hexahydro-3H-pyrazolo[4,3-a]phenanthridine;[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-pyrazolo[4,5-f]quinolin-9-yl] formate?
The canonical SMILES for 2-[[4-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-1,2-dihydropyridin-2-yl]-1H-pyrazol-5-yl]methyl]isoindole-1,3-dione;7,7,8,8,9,9-hexadeuterio-1-ethanimidoyl-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-10H-phenanthridin-2-amine;8,8,9,9,10,10-hexadeuterio-5-fluoro-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,11-dihydropyrazolo[4,3-a]phenanthridine;7-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)-3a,8,9,10,11,11c-hexahydro-3H-pyrazolo[4,3-a]phenanthridine;[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-pyrazolo[4,5-f]quinolin-9-yl] formate is C=Cc1[nH]ncc1C1=CNC(c2cn[nH]c2CN2C(=O)c3ccccc3C2=O)C=C1CCCC.CC1(C)OB(O)c2ccc(-c3nc4c(c5c3CCCC5)C3C=NNC3C=C4)cc21.O=COc1cc(-c2cn[nH]c2C(F)(F)F)nc2ccc3[nH]ncc3c12.[2H]C1([2H])Cc2c(c(-c3cn[nH]c3C(F)(F)F)nc3c(F)cc4[nH]ncc4c23)C([2H])([2H])C1([2H])[2H].[H]/N=C(\C)c1c(N)ccc2nc(-c3cn[nH]c3C(F)(F)F)c3c(c12)CC([2H])([2H])C([2H])([2H])C3([2H])[2H].
What is the InChIKey of 2-[[4-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-1,2-dihydropyridin-2-yl]-1H-pyrazol-5-yl]methyl]isoindole-1,3-dione;7,7,8,8,9,9-hexadeuterio-1-ethanimidoyl-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-10H-phenanthridin-2-amine;8,8,9,9,10,10-hexadeuterio-5-fluoro-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,11-dihydropyrazolo[4,3-a]phenanthridine;7-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)-3a,8,9,10,11,11c-hexahydro-3H-pyrazolo[4,3-a]phenanthridine;[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-pyrazolo[4,5-f]quinolin-9-yl] formate?
The InChIKey is OOFWTVFIFIJANC-WSFURMDTSA-N. The full InChI is InChI=1S/C26H26N6O2.C23H24BN3O2.C19H18F3N5.C18H13F4N5.C15H8F3N5O2/c1-3-5-8-16-11-23(27-12-19(16)20-13-28-30-22(20)4-2)21-14-29-31-24(21)15-32-25(33)17-9-6-7-10-18(17)26(32)34;1-23(2)17-11-13(7-8-18(17)24(28)29-23)22-15-6-4-3-5-14(15)21-16-12-25-27-19(16)9-10-20(21)26-22;1-9(23)15-13(24)6-7-14-16(15)10-4-2-3-5-11(10)17(26-14)12-8-25-27-18(12)19(20,21)22;19-12-5-13-10(6-23-26-13)14-8-3-1-2-4-9(8)15(25-16(12)14)11-7-24-27-17(11)18(20,21)22;16-15(17,18)14-8(5-20-23-14)11-3-12(25-6-24)13-7-4-19-22-9(7)1-2-10(13)21-11/h4,6-7,9-14,23,27H,2-3,5,8,15H2,1H3,(H,28,30)(H,29,31);7-12,16,19,27-28H,3-6H2,1-2H3;6-8,23H,2-5,24H2,1H3,(H,25,27);5-7H,1-4H2,(H,23,26)(H,24,27);1-6H,(H,19,22)(H,20,23)/b;;23-9+;;/i;;2D2,3D2,5D2;1D2,2D2,4D2;.
What are the key properties of 2-[[4-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-1,2-dihydropyridin-2-yl]-1H-pyrazol-5-yl]methyl]isoindole-1,3-dione;7,7,8,8,9,9-hexadeuterio-1-ethanimidoyl-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-10H-phenanthridin-2-amine;8,8,9,9,10,10-hexadeuterio-5-fluoro-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,11-dihydropyrazolo[4,3-a]phenanthridine;7-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)-3a,8,9,10,11,11c-hexahydro-3H-pyrazolo[4,3-a]phenanthridine;[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-pyrazolo[4,5-f]quinolin-9-yl] formate?
2-[[4-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-1,2-dihydropyridin-2-yl]-1H-pyrazol-5-yl]methyl]isoindole-1,3-dione;7,7,8,8,9,9-hexadeuterio-1-ethanimidoyl-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-10H-phenanthridin-2-amine;8,8,9,9,10,10-hexadeuterio-5-fluoro-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,11-dihydropyrazolo[4,3-a]phenanthridine;7-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)-3a,8,9,10,11,11c-hexahydro-3H-pyrazolo[4,3-a]phenanthridine;[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-pyrazolo[4,5-f]quinolin-9-yl] formate has a molecular weight of 1947.85 g/mol, XLogP of 19.11, 15 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-1,2-dihydropyridin-2-yl]-1H-pyrazol-5-yl]methyl]isoindole-1,3-dione;7,7,8,8,9,9-hexadeuterio-1-ethanimidoyl-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-10H-phenanthridin-2-amine;8,8,9,9,10,10-hexadeuterio-5-fluoro-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,11-dihydropyrazolo[4,3-a]phenanthridine;7-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)-3a,8,9,10,11,11c-hexahydro-3H-pyrazolo[4,3-a]phenanthridine;[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-pyrazolo[4,5-f]quinolin-9-yl] formate is sourced from PubChem (CID 163843676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).