lithium;alumane;tert-butyl 3-bromo-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 2-(2,6-dimethylphenyl)-3-[5-fluoro-7-(hydroxymethyl)-1H-indol-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 2-(2,6-dimethylphenyl)-3-(5-fluoro-7-methoxycarbonyl-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;2-chloro-5-(trifluoromethyl)pyrimidine;[4-[2-(2,6-dimethylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methanol;[4-[2-(2,6-dimethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methanol;hydride;methyl 5-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-7-carboxylate;dihydrochloride

C148H160AlBBrCl3F11LiN24O15 — CID 159543946

IUPAClithium;alumane;tert-butyl 3-bromo-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 2-(2,6-dimethylphenyl)-3-[5-fluoro-7-(hydroxymethyl)-1H-indol-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 2-(2,6-dimethylphenyl)-3-(5-fluoro-7-methoxycarbonyl-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;2-chloro-5-(trifluoromethyl)pyrimidine;[4-[2-(2,6-dimethylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methanol;[4-[2-(2,6-dimethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methanol;hydride;methyl 5-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-7-carboxylate;dihydrochloride
SMILESCOC(=O)c1cc(F)c(-c2c3c(nn2-c2c(C)cccc2C)CCN(C(=O)OC(C)(C)C)C3)c2cc[nH]c12.COC(=O)c1cc(F)c(B2OC(C)(C)C(C)(C)O2)c2cc[nH]c12.Cc1cccc(C)c1-n1nc2c(c1-c1c(F)cc(CO)c3[nH]ccc13)CN(C(=O)OC(C)(C)C)CC2.Cc1cccc(C)c1-n1nc2c(c1-c1c(F)cc(CO)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2.Cc1cccc(C)c1-n1nc2c(c1-c1c(F)cc(CO)c3[nH]ccc13)CNCC2.Cc1cccc(C)c1-n1nc2c(c1Br)CN(C(=O)OC(C)(C)C)CC2.Cl.Cl.FC(F)(F)c1cnc(Cl)nc1.[AlH3].[H-].[Li+]
InChIInChI=1S/C29H31FN4O4.C28H24F4N6O.C28H31FN4O3.C23H23FN4O.C19H24BrN3O2.C16H19BFNO4.C5H2ClF3N2.Al.2ClH.Li.4H/c1-16-8-7-9-17(2)25(16)34-26(20-15-33(13-11-22(20)32-34)28(36)38-29(3,4)5)23-18-10-12-31-24(18)19(14-21(23)30)27(35)37-6;1-15-4-3-5-16(2)25(15)38-26(23-19-6-8-33-24(19)17(14-39)10-21(23)29)20-13-37(9-7-22(20)36-38)27-34-11-18(12-35-27)28(30,31)32;1-16-7-6-8-17(2)25(16)33-26(23-19-9-11-30-24(19)18(15-34)13-21(23)29)20-14-32(12-10-22(20)31-33)27(35)36-28(3,4)5;1-13-4-3-5-14(2)22(13)28-23(17-11-25-8-7-19(17)27-28)20-16-6-9-26-21(16)15(12-29)10-18(20)24;1-12-7-6-8-13(2)16(12)23-17(20)14-11-22(10-9-15(14)21-23)18(24)25-19(3,4)5;1-15(2)16(3,4)23-17(22-15)12-9-6-7-19-13(9)10(8-11(12)18)14(20)21-5;6-4-10-1-3(2-11-4)5(7,8)9;;;;;;;;/h7-10,12,14,31H,11,13,15H2,1-6H3;3-6,8,10-12,33,39H,7,9,13-14H2,1-2H3;6-9,11,13,30,34H,10,12,14-15H2,1-5H3;3-6,9-10,25-26,29H,7-8,11-12H2,1-2H3;6-8H,9-11H2,1-5H3;6-8,19H,1-5H3;1-2H;;2*1H;;;;;/q;;;;;;;;;;+1;;;;-1
InChIKeyDFSQZOZISAIYNU-UHFFFAOYSA-N
MW2955.04 g/mol
LogP26.84
Rot. Bonds16

About lithium;alumane;tert-butyl 3-bromo-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 2-(2,6-dimethylphenyl)-3-[5-fluoro-7-(hydroxymethyl)-1H-indol-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 2-(2,6-dimethylphenyl)-3-(5-fluoro-7-methoxycarbonyl-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;2-chloro-5-(trifluoromethyl)pyrimidine;[4-[2-(2,6-dimethylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methanol;[4-[2-(2,6-dimethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methanol;hydride;methyl 5-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-7-carboxylate;dihydrochloride

lithium;alumane;tert-butyl 3-bromo-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 2-(2,6-dimethylphenyl)-3-[5-fluoro-7-(hydroxymethyl)-1H-indol-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 2-(2,6-dimethylphenyl)-3-(5-fluoro-7-methoxycarbonyl-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;2-chloro-5-(trifluoromethyl)pyrimidine;[4-[2-(2,6-dimethylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methanol;[4-[2-(2,6-dimethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methanol;hydride;methyl 5-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-7-carboxylate;dihydrochloride (PubChem CID 159543946) has the molecular formula C148H160AlBBrCl3F11LiN24O15 and a molecular weight of 2955.04 g/mol. Its IUPAC name is lithium;alumane;tert-butyl 3-bromo-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 2-(2,6-dimethylphenyl)-3-[5-fluoro-7-(hydroxymethyl)-1H-indol-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 2-(2,6-dimethylphenyl)-3-(5-fluoro-7-methoxycarbonyl-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;2-chloro-5-(trifluoromethyl)pyrimidine;[4-[2-(2,6-dimethylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methanol;[4-[2-(2,6-dimethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methanol;hydride;methyl 5-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-7-carboxylate;dihydrochloride.

Molecular Properties

Compound Namelithium;alumane;tert-butyl 3-bromo-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 2-(2,6-dimethylphenyl)-3-[5-fluoro-7-(hydroxymethyl)-1H-indol-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 2-(2,6-dimethylphenyl)-3-(5-fluoro-7-methoxycarbonyl-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;2-chloro-5-(trifluoromethyl)pyrimidine;[4-[2-(2,6-dimethylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methanol;[4-[2-(2,6-dimethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methanol;hydride;methyl 5-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-7-carboxylate;dihydrochloride
PubChem CID159543946
Molecular FormulaC148H160AlBBrCl3F11LiN24O15
Molecular Weight2955.04 g/mol
Exact Mass2951.06
IUPAC Namelithium;alumane;tert-butyl 3-bromo-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 2-(2,6-dimethylphenyl)-3-[5-fluoro-7-(hydroxymethyl)-1H-indol-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 2-(2,6-dimethylphenyl)-3-(5-fluoro-7-methoxycarbonyl-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;2-chloro-5-(trifluoromethyl)pyrimidine;[4-[2-(2,6-dimethylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methanol;[4-[2-(2,6-dimethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methanol;hydride;methyl 5-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-7-carboxylate;dihydrochloride
SMILESCOC(=O)c1cc(F)c(-c2c3c(nn2-c2c(C)cccc2C)CCN(C(=O)OC(C)(C)C)C3)c2cc[nH]c12.COC(=O)c1cc(F)c(B2OC(C)(C)C(C)(C)O2)c2cc[nH]c12.Cc1cccc(C)c1-n1nc2c(c1-c1c(F)cc(CO)c3[nH]ccc13)CN(C(=O)OC(C)(C)C)CC2.Cc1cccc(C)c1-n1nc2c(c1-c1c(F)cc(CO)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2.Cc1cccc(C)c1-n1nc2c(c1-c1c(F)cc(CO)c3[nH]ccc13)CNCC2.Cc1cccc(C)c1-n1nc2c(c1Br)CN(C(=O)OC(C)(C)C)CC2.Cl.Cl.FC(F)(F)c1cnc(Cl)nc1.[AlH3].[H-].[Li+]
InChIInChI=1S/C29H31FN4O4.C28H24F4N6O.C28H31FN4O3.C23H23FN4O.C19H24BrN3O2.C16H19BFNO4.C5H2ClF3N2.Al.2ClH.Li.4H/c1-16-8-7-9-17(2)25(16)34-26(20-15-33(13-11-22(20)32-34)28(36)38-29(3,4)5)23-18-10-12-31-24(18)19(14-21(23)30)27(35)37-6;1-15-4-3-5-16(2)25(15)38-26(23-19-6-8-33-24(19)17(14-39)10-21(23)29)20-13-37(9-7-22(20)36-38)27-34-11-18(12-35-27)28(30,31)32;1-16-7-6-8-17(2)25(16)33-26(23-19-9-11-30-24(19)18(15-34)13-21(23)29)20-14-32(12-10-22(20)31-33)27(35)36-28(3,4)5;1-13-4-3-5-14(2)22(13)28-23(17-11-25-8-7-19(17)27-28)20-16-6-9-26-21(16)15(12-29)10-18(20)24;1-12-7-6-8-13(2)16(12)23-17(20)14-11-22(10-9-15(14)21-23)18(24)25-19(3,4)5;1-15(2)16(3,4)23-17(22-15)12-9-6-7-19-13(9)10(8-11(12)18)14(20)21-5;6-4-10-1-3(2-11-4)5(7,8)9;;;;;;;;/h7-10,12,14,31H,11,13,15H2,1-6H3;3-6,8,10-12,33,39H,7,9,13-14H2,1-2H3;6-9,11,13,30,34H,10,12,14-15H2,1-5H3;3-6,9-10,25-26,29H,7-8,11-12H2,1-2H3;6-8H,9-11H2,1-5H3;6-8,19H,1-5H3;1-2H;;2*1H;;;;;/q;;;;;;;;;;+1;;;;-1
InChIKeyDFSQZOZISAIYNU-UHFFFAOYSA-N
XLogP26.84
TPSA455.25 Ų
H-Bond Donors9
H-Bond Acceptors31
Rotatable Bonds16
Heavy Atoms205
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002955.04
LogP ≤ 526.84
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze lithium;alumane;tert-butyl 3-bromo-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 2-(2,6-dimethylphenyl)-3-[5-fluoro-7-(hydroxymethyl)-1H-indol-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 2-(2,6-dimethylphenyl)-3-(5-fluoro-7-methoxycarbonyl-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;2-chloro-5-(trifluoromethyl)pyrimidine;[4-[2-(2,6-dimethylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methanol;[4-[2-(2,6-dimethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methanol;hydride;methyl 5-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-7-carboxylate;dihydrochloride with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of lithium;alumane;tert-butyl 3-bromo-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 2-(2,6-dimethylphenyl)-3-[5-fluoro-7-(hydroxymethyl)-1H-indol-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 2-(2,6-dimethylphenyl)-3-(5-fluoro-7-methoxycarbonyl-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;2-chloro-5-(trifluoromethyl)pyrimidine;[4-[2-(2,6-dimethylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methanol;[4-[2-(2,6-dimethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methanol;hydride;methyl 5-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-7-carboxylate;dihydrochloride?
The IUPAC name of lithium;alumane;tert-butyl 3-bromo-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 2-(2,6-dimethylphenyl)-3-[5-fluoro-7-(hydroxymethyl)-1H-indol-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 2-(2,6-dimethylphenyl)-3-(5-fluoro-7-methoxycarbonyl-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;2-chloro-5-(trifluoromethyl)pyrimidine;[4-[2-(2,6-dimethylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methanol;[4-[2-(2,6-dimethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methanol;hydride;methyl 5-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-7-carboxylate;dihydrochloride (CID 159543946) is lithium;alumane;tert-butyl 3-bromo-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 2-(2,6-dimethylphenyl)-3-[5-fluoro-7-(hydroxymethyl)-1H-indol-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 2-(2,6-dimethylphenyl)-3-(5-fluoro-7-methoxycarbonyl-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;2-chloro-5-(trifluoromethyl)pyrimidine;[4-[2-(2,6-dimethylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methanol;[4-[2-(2,6-dimethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methanol;hydride;methyl 5-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-7-carboxylate;dihydrochloride.
What is the SMILES notation for lithium;alumane;tert-butyl 3-bromo-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 2-(2,6-dimethylphenyl)-3-[5-fluoro-7-(hydroxymethyl)-1H-indol-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 2-(2,6-dimethylphenyl)-3-(5-fluoro-7-methoxycarbonyl-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;2-chloro-5-(trifluoromethyl)pyrimidine;[4-[2-(2,6-dimethylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methanol;[4-[2-(2,6-dimethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methanol;hydride;methyl 5-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-7-carboxylate;dihydrochloride?
The canonical SMILES for lithium;alumane;tert-butyl 3-bromo-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 2-(2,6-dimethylphenyl)-3-[5-fluoro-7-(hydroxymethyl)-1H-indol-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 2-(2,6-dimethylphenyl)-3-(5-fluoro-7-methoxycarbonyl-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;2-chloro-5-(trifluoromethyl)pyrimidine;[4-[2-(2,6-dimethylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methanol;[4-[2-(2,6-dimethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methanol;hydride;methyl 5-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-7-carboxylate;dihydrochloride is COC(=O)c1cc(F)c(-c2c3c(nn2-c2c(C)cccc2C)CCN(C(=O)OC(C)(C)C)C3)c2cc[nH]c12.COC(=O)c1cc(F)c(B2OC(C)(C)C(C)(C)O2)c2cc[nH]c12.Cc1cccc(C)c1-n1nc2c(c1-c1c(F)cc(CO)c3[nH]ccc13)CN(C(=O)OC(C)(C)C)CC2.Cc1cccc(C)c1-n1nc2c(c1-c1c(F)cc(CO)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2.Cc1cccc(C)c1-n1nc2c(c1-c1c(F)cc(CO)c3[nH]ccc13)CNCC2.Cc1cccc(C)c1-n1nc2c(c1Br)CN(C(=O)OC(C)(C)C)CC2.Cl.Cl.FC(F)(F)c1cnc(Cl)nc1.[AlH3].[H-].[Li+].
What is the InChIKey of lithium;alumane;tert-butyl 3-bromo-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 2-(2,6-dimethylphenyl)-3-[5-fluoro-7-(hydroxymethyl)-1H-indol-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 2-(2,6-dimethylphenyl)-3-(5-fluoro-7-methoxycarbonyl-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;2-chloro-5-(trifluoromethyl)pyrimidine;[4-[2-(2,6-dimethylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methanol;[4-[2-(2,6-dimethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methanol;hydride;methyl 5-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-7-carboxylate;dihydrochloride?
The InChIKey is DFSQZOZISAIYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O4.C28H24F4N6O.C28H31FN4O3.C23H23FN4O.C19H24BrN3O2.C16H19BFNO4.C5H2ClF3N2.Al.2ClH.Li.4H/c1-16-8-7-9-17(2)25(16)34-26(20-15-33(13-11-22(20)32-34)28(36)38-29(3,4)5)23-18-10-12-31-24(18)19(14-21(23)30)27(35)37-6;1-15-4-3-5-16(2)25(15)38-26(23-19-6-8-33-24(19)17(14-39)10-21(23)29)20-13-37(9-7-22(20)36-38)27-34-11-18(12-35-27)28(30,31)32;1-16-7-6-8-17(2)25(16)33-26(23-19-9-11-30-24(19)18(15-34)13-21(23)29)20-14-32(12-10-22(20)31-33)27(35)36-28(3,4)5;1-13-4-3-5-14(2)22(13)28-23(17-11-25-8-7-19(17)27-28)20-16-6-9-26-21(16)15(12-29)10-18(20)24;1-12-7-6-8-13(2)16(12)23-17(20)14-11-22(10-9-15(14)21-23)18(24)25-19(3,4)5;1-15(2)16(3,4)23-17(22-15)12-9-6-7-19-13(9)10(8-11(12)18)14(20)21-5;6-4-10-1-3(2-11-4)5(7,8)9;;;;;;;;/h7-10,12,14,31H,11,13,15H2,1-6H3;3-6,8,10-12,33,39H,7,9,13-14H2,1-2H3;6-9,11,13,30,34H,10,12,14-15H2,1-5H3;3-6,9-10,25-26,29H,7-8,11-12H2,1-2H3;6-8H,9-11H2,1-5H3;6-8,19H,1-5H3;1-2H;;2*1H;;;;;/q;;;;;;;;;;+1;;;;-1.
What are the key properties of lithium;alumane;tert-butyl 3-bromo-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 2-(2,6-dimethylphenyl)-3-[5-fluoro-7-(hydroxymethyl)-1H-indol-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 2-(2,6-dimethylphenyl)-3-(5-fluoro-7-methoxycarbonyl-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;2-chloro-5-(trifluoromethyl)pyrimidine;[4-[2-(2,6-dimethylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methanol;[4-[2-(2,6-dimethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methanol;hydride;methyl 5-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-7-carboxylate;dihydrochloride?
lithium;alumane;tert-butyl 3-bromo-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 2-(2,6-dimethylphenyl)-3-[5-fluoro-7-(hydroxymethyl)-1H-indol-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 2-(2,6-dimethylphenyl)-3-(5-fluoro-7-methoxycarbonyl-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;2-chloro-5-(trifluoromethyl)pyrimidine;[4-[2-(2,6-dimethylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methanol;[4-[2-(2,6-dimethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methanol;hydride;methyl 5-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-7-carboxylate;dihydrochloride has a molecular weight of 2955.04 g/mol, XLogP of 26.84, 16 rotatable bonds, 9 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;alumane;tert-butyl 3-bromo-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 2-(2,6-dimethylphenyl)-3-[5-fluoro-7-(hydroxymethyl)-1H-indol-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 2-(2,6-dimethylphenyl)-3-(5-fluoro-7-methoxycarbonyl-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;2-chloro-5-(trifluoromethyl)pyrimidine;[4-[2-(2,6-dimethylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methanol;[4-[2-(2,6-dimethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methanol;hydride;methyl 5-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-7-carboxylate;dihydrochloride is sourced from PubChem (CID 159543946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).