lithium;alumane;3-bromo-2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;[4-[2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1H-indol-7-yl]methanol;hydride;methyl 4-bromo-1H-indole-7-carboxylate;methyl 4-[2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1H-indole-7-carboxylate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-7-carboxylate

C111H111AlBBr2F12LiN16O9 — CID 159553279

About lithium;alumane;3-bromo-2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;[4-[2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1H-indol-7-yl]methanol;hydride;methyl 4-bromo-1H-indole-7-carboxylate;methyl 4-[2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1H-indole-7-carboxylate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-7-carboxylate

lithium;alumane;3-bromo-2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;[4-[2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1H-indol-7-yl]methanol;hydride;methyl 4-bromo-1H-indole-7-carboxylate;methyl 4-[2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1H-indole-7-carboxylate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-7-carboxylate (PubChem CID 159553279) has the molecular formula C111H111AlBBr2F12LiN16O9 and a molecular weight of 2245.73 g/mol. Its IUPAC name is lithium;alumane;3-bromo-2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;[4-[2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1H-indol-7-yl]methanol;hydride;methyl 4-bromo-1H-indole-7-carboxylate;methyl 4-[2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1H-indole-7-carboxylate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-7-carboxylate.

Molecular Properties

• Compound Name: lithium;alumane;3-bromo-2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;[4-[2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1H-indol-7-yl]methanol;hydride;methyl 4-bromo-1H-indole-7-carboxylate;methyl 4-[2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1H-indole-7-carboxylate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-7-carboxylate
• PubChem CID: 159553279
• Molecular Formula: C111H111AlBBr2F12LiN16O9
• Molecular Weight: 2245.73 g/mol
• Exact Mass: 2242.70
• IUPAC Name: lithium;alumane;3-bromo-2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;[4-[2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1H-indol-7-yl]methanol;hydride;methyl 4-bromo-1H-indole-7-carboxylate;methyl 4-[2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1H-indole-7-carboxylate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-7-carboxylate
• SMILES: CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(C(=O)OC)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cc1F)CC2.CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(CO)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cc1F)CC2.CCc1cccc(CC)c1-n1nc2c(c1Br)CN(c1ncc(C(F)(F)F)cc1F)CC2.COC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c2cc[nH]c12.COC(=O)c1ccc(Br)c2cc[nH]c12.[AlH3].[H-].[Li+]
• InChI: InChI=1S/C32H29F4N5O2.C31H29F4N5O.C22H21BrF4N4.C16H20BNO4.C10H8BrNO2.Al.Li.4H/c1-4-18-7-6-8-19(5-2)28(18)41-29(22-9-10-23(31(42)43-3)27-21(22)11-13-37-27)24-17-40(14-12-26(24)39-41)30-25(33)15-20(16-38-30)32(34,35)36;1-3-18-6-5-7-19(4-2)28(18)40-29(23-9-8-20(17-41)27-22(23)10-12-36-27)24-16-39(13-11-26(24)38-40)30-25(32)14-21(15-37-30)31(33,34)35;1-3-13-6-5-7-14(4-2)19(13)31-20(23)16-12-30(9-8-18(16)29-31)21-17(24)10-15(11-28-21)22(25,26)27;1-15(2)16(3,4)22-17(21-15)12-7-6-11(14(19)20-5)13-10(12)8-9-18-13;1-14-10(13)7-2-3-8(11)6-4-5-12-9(6)7;;;;;;/h6-11,13,15-16,37H,4-5,12,14,17H2,1-3H3;5-10,12,14-15,36,41H,3-4,11,13,16-17H2,1-2H3;5-7,10-11H,3-4,8-9,12H2,1-2H3;6-9,18H,1-5H3;2-5,12H,1H3;;;;;;/q;;;;;;+1;;;;-1
• InChIKey: ASYQRRVNCLWDNH-UHFFFAOYSA-N
• XLogP: 20.58
• TPSA: 282.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 19
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2245.73
LogP ≤ 5	20.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;alumane;3-bromo-2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;[4-[2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1H-indol-7-yl]methanol;hydride;methyl 4-bromo-1H-indole-7-carboxylate;methyl 4-[2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1H-indole-7-carboxylate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-7-carboxylate?

The IUPAC name of lithium;alumane;3-bromo-2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;[4-[2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1H-indol-7-yl]methanol;hydride;methyl 4-bromo-1H-indole-7-carboxylate;methyl 4-[2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1H-indole-7-carboxylate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-7-carboxylate (CID 159553279) is lithium;alumane;3-bromo-2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;[4-[2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1H-indol-7-yl]methanol;hydride;methyl 4-bromo-1H-indole-7-carboxylate;methyl 4-[2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1H-indole-7-carboxylate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-7-carboxylate.

What is the SMILES notation for lithium;alumane;3-bromo-2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;[4-[2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1H-indol-7-yl]methanol;hydride;methyl 4-bromo-1H-indole-7-carboxylate;methyl 4-[2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1H-indole-7-carboxylate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-7-carboxylate?

The canonical SMILES for lithium;alumane;3-bromo-2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;[4-[2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1H-indol-7-yl]methanol;hydride;methyl 4-bromo-1H-indole-7-carboxylate;methyl 4-[2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1H-indole-7-carboxylate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-7-carboxylate is CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(C(=O)OC)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cc1F)CC2.CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(CO)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cc1F)CC2.CCc1cccc(CC)c1-n1nc2c(c1Br)CN(c1ncc(C(F)(F)F)cc1F)CC2.COC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c2cc[nH]c12.COC(=O)c1ccc(Br)c2cc[nH]c12.[AlH3].[H-].[Li+].

What is the InChIKey of lithium;alumane;3-bromo-2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;[4-[2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1H-indol-7-yl]methanol;hydride;methyl 4-bromo-1H-indole-7-carboxylate;methyl 4-[2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1H-indole-7-carboxylate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-7-carboxylate?

The InChIKey is ASYQRRVNCLWDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F4N5O2.C31H29F4N5O.C22H21BrF4N4.C16H20BNO4.C10H8BrNO2.Al.Li.4H/c1-4-18-7-6-8-19(5-2)28(18)41-29(22-9-10-23(31(42)43-3)27-21(22)11-13-37-27)24-17-40(14-12-26(24)39-41)30-25(33)15-20(16-38-30)32(34,35)36;1-3-18-6-5-7-19(4-2)28(18)40-29(23-9-8-20(17-41)27-22(23)10-12-36-27)24-16-39(13-11-26(24)38-40)30-25(32)14-21(15-37-30)31(33,34)35;1-3-13-6-5-7-14(4-2)19(13)31-20(23)16-12-30(9-8-18(16)29-31)21-17(24)10-15(11-28-21)22(25,26)27;1-15(2)16(3,4)22-17(21-15)12-7-6-11(14(19)20-5)13-10(12)8-9-18-13;1-14-10(13)7-2-3-8(11)6-4-5-12-9(6)7;;;;;;/h6-11,13,15-16,37H,4-5,12,14,17H2,1-3H3;5-10,12,14-15,36,41H,3-4,11,13,16-17H2,1-2H3;5-7,10-11H,3-4,8-9,12H2,1-2H3;6-9,18H,1-5H3;2-5,12H,1H3;;;;;;/q;;;;;;+1;;;;-1.

What are the key properties of lithium;alumane;3-bromo-2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;[4-[2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1H-indol-7-yl]methanol;hydride;methyl 4-bromo-1H-indole-7-carboxylate;methyl 4-[2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1H-indole-7-carboxylate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-7-carboxylate?

lithium;alumane;3-bromo-2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;[4-[2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1H-indol-7-yl]methanol;hydride;methyl 4-bromo-1H-indole-7-carboxylate;methyl 4-[2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1H-indole-7-carboxylate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-7-carboxylate has a molecular weight of 2245.73 g/mol, XLogP of 20.58, 19 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;alumane;3-bromo-2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;[4-[2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1H-indol-7-yl]methanol;hydride;methyl 4-bromo-1H-indole-7-carboxylate;methyl 4-[2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1H-indole-7-carboxylate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-7-carboxylate is sourced from PubChem (CID 159553279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).