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

C90H93BBrCl2F9N16O4 — CID 158258301

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

tert-butyl 3-bromo-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;2-chloro-5-(trifluoromethyl)pyrimidine;2-(2,6-dimethylphenyl)-3-(5-fluoro-7-methyl-1H-indol-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;2-(2,6-dimethylphenyl)-3-(5-fluoro-7-methyl-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;5-fluoro-7-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;hydrochloride (PubChem CID 158258301) has the molecular formula C90H93BBrCl2F9N16O4 and a molecular weight of 1795.45 g/mol. Its IUPAC name is tert-butyl 3-bromo-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;2-chloro-5-(trifluoromethyl)pyrimidine;2-(2,6-dimethylphenyl)-3-(5-fluoro-7-methyl-1H-indol-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;2-(2,6-dimethylphenyl)-3-(5-fluoro-7-methyl-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;5-fluoro-7-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl 3-bromo-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;2-chloro-5-(trifluoromethyl)pyrimidine;2-(2,6-dimethylphenyl)-3-(5-fluoro-7-methyl-1H-indol-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;2-(2,6-dimethylphenyl)-3-(5-fluoro-7-methyl-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;5-fluoro-7-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;hydrochloride
• PubChem CID: 158258301
• Molecular Formula: C90H93BBrCl2F9N16O4
• Molecular Weight: 1795.45 g/mol
• Exact Mass: 1792.61
• IUPAC Name: tert-butyl 3-bromo-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;2-chloro-5-(trifluoromethyl)pyrimidine;2-(2,6-dimethylphenyl)-3-(5-fluoro-7-methyl-1H-indol-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;2-(2,6-dimethylphenyl)-3-(5-fluoro-7-methyl-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;5-fluoro-7-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;hydrochloride
• SMILES: Cc1cc(F)c(B2OC(C)(C)C(C)(C)O2)c2cc[nH]c12.Cc1cccc(C)c1-n1nc2c(c1-c1c(F)cc(C)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2.Cc1cccc(C)c1-n1nc2c(c1-c1c(F)cc(C)c3[nH]ccc13)CNCC2.Cc1cccc(C)c1-n1nc2c(c1Br)CN(C(=O)OC(C)(C)C)CC2.Cl.FC(F)(F)c1cnc(Cl)nc1
• InChI: InChI=1S/C28H24F4N6.C23H23FN4.C19H24BrN3O2.C15H19BFNO2.C5H2ClF3N2.ClH/c1-15-5-4-6-16(2)25(15)38-26(23-19-7-9-33-24(19)17(3)11-21(23)29)20-14-37(10-8-22(20)36-38)27-34-12-18(13-35-27)28(30,31)32;1-13-5-4-6-14(2)22(13)28-23(17-12-25-9-8-19(17)27-28)20-16-7-10-26-21(16)15(3)11-18(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;1-9-8-11(17)12(10-6-7-18-13(9)10)16-19-14(2,3)15(4,5)20-16;6-4-10-1-3(2-11-4)5(7,8)9;/h4-7,9,11-13,33H,8,10,14H2,1-3H3;4-7,10-11,25-26H,8-9,12H2,1-3H3;6-8H,9-11H2,1-5H3;6-8,18H,1-5H3;1-2H;1H
• InChIKey: LZGVVYWRAKBFQN-UHFFFAOYSA-N
• XLogP: 21.22
• TPSA: 215.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1795.45
LogP ≤ 5	21.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;2-chloro-5-(trifluoromethyl)pyrimidine;2-(2,6-dimethylphenyl)-3-(5-fluoro-7-methyl-1H-indol-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;2-(2,6-dimethylphenyl)-3-(5-fluoro-7-methyl-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;5-fluoro-7-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;hydrochloride?

The IUPAC name of tert-butyl 3-bromo-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;2-chloro-5-(trifluoromethyl)pyrimidine;2-(2,6-dimethylphenyl)-3-(5-fluoro-7-methyl-1H-indol-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;2-(2,6-dimethylphenyl)-3-(5-fluoro-7-methyl-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;5-fluoro-7-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;hydrochloride (CID 158258301) is tert-butyl 3-bromo-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;2-chloro-5-(trifluoromethyl)pyrimidine;2-(2,6-dimethylphenyl)-3-(5-fluoro-7-methyl-1H-indol-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;2-(2,6-dimethylphenyl)-3-(5-fluoro-7-methyl-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;5-fluoro-7-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;hydrochloride.

What is the SMILES notation for tert-butyl 3-bromo-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;2-chloro-5-(trifluoromethyl)pyrimidine;2-(2,6-dimethylphenyl)-3-(5-fluoro-7-methyl-1H-indol-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;2-(2,6-dimethylphenyl)-3-(5-fluoro-7-methyl-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;5-fluoro-7-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;hydrochloride?

The canonical SMILES for tert-butyl 3-bromo-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;2-chloro-5-(trifluoromethyl)pyrimidine;2-(2,6-dimethylphenyl)-3-(5-fluoro-7-methyl-1H-indol-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;2-(2,6-dimethylphenyl)-3-(5-fluoro-7-methyl-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;5-fluoro-7-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;hydrochloride is Cc1cc(F)c(B2OC(C)(C)C(C)(C)O2)c2cc[nH]c12.Cc1cccc(C)c1-n1nc2c(c1-c1c(F)cc(C)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2.Cc1cccc(C)c1-n1nc2c(c1-c1c(F)cc(C)c3[nH]ccc13)CNCC2.Cc1cccc(C)c1-n1nc2c(c1Br)CN(C(=O)OC(C)(C)C)CC2.Cl.FC(F)(F)c1cnc(Cl)nc1.

What is the InChIKey of tert-butyl 3-bromo-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;2-chloro-5-(trifluoromethyl)pyrimidine;2-(2,6-dimethylphenyl)-3-(5-fluoro-7-methyl-1H-indol-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;2-(2,6-dimethylphenyl)-3-(5-fluoro-7-methyl-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;5-fluoro-7-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;hydrochloride?

The InChIKey is LZGVVYWRAKBFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F4N6.C23H23FN4.C19H24BrN3O2.C15H19BFNO2.C5H2ClF3N2.ClH/c1-15-5-4-6-16(2)25(15)38-26(23-19-7-9-33-24(19)17(3)11-21(23)29)20-14-37(10-8-22(20)36-38)27-34-12-18(13-35-27)28(30,31)32;1-13-5-4-6-14(2)22(13)28-23(17-12-25-9-8-19(17)27-28)20-16-7-10-26-21(16)15(3)11-18(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;1-9-8-11(17)12(10-6-7-18-13(9)10)16-19-14(2,3)15(4,5)20-16;6-4-10-1-3(2-11-4)5(7,8)9;/h4-7,9,11-13,33H,8,10,14H2,1-3H3;4-7,10-11,25-26H,8-9,12H2,1-3H3;6-8H,9-11H2,1-5H3;6-8,18H,1-5H3;1-2H;1H.

What are the key properties of tert-butyl 3-bromo-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;2-chloro-5-(trifluoromethyl)pyrimidine;2-(2,6-dimethylphenyl)-3-(5-fluoro-7-methyl-1H-indol-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;2-(2,6-dimethylphenyl)-3-(5-fluoro-7-methyl-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;5-fluoro-7-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;hydrochloride?

tert-butyl 3-bromo-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;2-chloro-5-(trifluoromethyl)pyrimidine;2-(2,6-dimethylphenyl)-3-(5-fluoro-7-methyl-1H-indol-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;2-(2,6-dimethylphenyl)-3-(5-fluoro-7-methyl-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;5-fluoro-7-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;hydrochloride has a molecular weight of 1795.45 g/mol, XLogP of 21.22, 7 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-bromo-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;2-chloro-5-(trifluoromethyl)pyrimidine;2-(2,6-dimethylphenyl)-3-(5-fluoro-7-methyl-1H-indol-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;2-(2,6-dimethylphenyl)-3-(5-fluoro-7-methyl-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;5-fluoro-7-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;hydrochloride is sourced from PubChem (CID 158258301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).