3-bromo-2-chloro-4-methyl-5-nitropyridine;5-bromo-6-chloro-4-methylpyridin-3-amine;4-bromo-5-chloro-1H-pyrazolo[3,4-c]pyridine;tert-butyl (3R)-3-[(4-bromo-5-chloropyrazolo[3,4-c]pyridin-1-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[5-chloro-4-(4-isocyanophenyl)pyrazolo[3,4-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[4-(4-isocyanophenyl)-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate;4-(4-isocyanophenyl)-5-(2-methylindazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid

C116H112Br4Cl5F3N30O10 — CID 161462048

About 3-bromo-2-chloro-4-methyl-5-nitropyridine;5-bromo-6-chloro-4-methylpyridin-3-amine;4-bromo-5-chloro-1H-pyrazolo[3,4-c]pyridine;tert-butyl (3R)-3-[(4-bromo-5-chloropyrazolo[3,4-c]pyridin-1-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[5-chloro-4-(4-isocyanophenyl)pyrazolo[3,4-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[4-(4-isocyanophenyl)-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate;4-(4-isocyanophenyl)-5-(2-methylindazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid

3-bromo-2-chloro-4-methyl-5-nitropyridine;5-bromo-6-chloro-4-methylpyridin-3-amine;4-bromo-5-chloro-1H-pyrazolo[3,4-c]pyridine;tert-butyl (3R)-3-[(4-bromo-5-chloropyrazolo[3,4-c]pyridin-1-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[5-chloro-4-(4-isocyanophenyl)pyrazolo[3,4-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[4-(4-isocyanophenyl)-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate;4-(4-isocyanophenyl)-5-(2-methylindazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 161462048) has the molecular formula C116H112Br4Cl5F3N30O10 and a molecular weight of 2640.25 g/mol. Its IUPAC name is 3-bromo-2-chloro-4-methyl-5-nitropyridine;5-bromo-6-chloro-4-methylpyridin-3-amine;4-bromo-5-chloro-1H-pyrazolo[3,4-c]pyridine;tert-butyl (3R)-3-[(4-bromo-5-chloropyrazolo[3,4-c]pyridin-1-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[5-chloro-4-(4-isocyanophenyl)pyrazolo[3,4-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[4-(4-isocyanophenyl)-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate;4-(4-isocyanophenyl)-5-(2-methylindazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-bromo-2-chloro-4-methyl-5-nitropyridine;5-bromo-6-chloro-4-methylpyridin-3-amine;4-bromo-5-chloro-1H-pyrazolo[3,4-c]pyridine;tert-butyl (3R)-3-[(4-bromo-5-chloropyrazolo[3,4-c]pyridin-1-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[5-chloro-4-(4-isocyanophenyl)pyrazolo[3,4-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[4-(4-isocyanophenyl)-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate;4-(4-isocyanophenyl)-5-(2-methylindazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
• PubChem CID: 161462048
• Molecular Formula: C116H112Br4Cl5F3N30O10
• Molecular Weight: 2640.25 g/mol
• Exact Mass: 2632.43
• IUPAC Name: 3-bromo-2-chloro-4-methyl-5-nitropyridine;5-bromo-6-chloro-4-methylpyridin-3-amine;4-bromo-5-chloro-1H-pyrazolo[3,4-c]pyridine;tert-butyl (3R)-3-[(4-bromo-5-chloropyrazolo[3,4-c]pyridin-1-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[5-chloro-4-(4-isocyanophenyl)pyrazolo[3,4-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[4-(4-isocyanophenyl)-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate;4-(4-isocyanophenyl)-5-(2-methylindazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(C)OC(=O)N1CC[C@@H](Cn2ncc3c(Br)c(Cl)ncc32)C1.Cc1c(N)cnc(Cl)c1Br.Cc1c([N+](=O)[O-])cnc(Cl)c1Br.Clc1ncc2[nH]ncc2c1Br.O=C(O)C(F)(F)F.[C-]#[N+]c1ccc(-c2c(-c3ccc4nn(C)cc4c3)ncc3c2cnn3C[C@@H]2CCN(C(=O)OC(C)(C)C)C2)cc1.[C-]#[N+]c1ccc(-c2c(-c3ccc4nn(C)cc4c3)ncc3c2cnn3C[C@@H]2CCNC2)cc1.[C-]#[N+]c1ccc(-c2c(Cl)ncc3c2cnn3C[C@@H]2CCN(C(=O)OC(C)(C)C)C2)cc1
• InChI: InChI=1S/C31H31N7O2.C26H23N7.C23H24ClN5O2.C16H20BrClN4O2.C6H3BrClN3.C6H4BrClN2O2.C6H6BrClN2.C2HF3O2/c1-31(2,3)40-30(39)37-13-12-20(17-37)18-38-27-16-33-29(22-8-11-26-23(14-22)19-36(5)35-26)28(25(27)15-34-38)21-6-9-24(32-4)10-7-21;1-27-21-6-3-18(4-7-21)25-22-13-30-33(15-17-9-10-28-12-17)24(22)14-29-26(25)19-5-8-23-20(11-19)16-32(2)31-23;1-23(2,3)31-22(30)28-10-9-15(13-28)14-29-19-12-26-21(24)20(18(19)11-27-29)16-5-7-17(25-4)8-6-16;1-16(2,3)24-15(23)21-5-4-10(8-21)9-22-12-7-19-14(18)13(17)11(12)6-20-22;7-5-3-1-10-11-4(3)2-9-6(5)8;1-3-4(10(11)12)2-9-6(8)5(3)7;1-3-4(9)2-10-6(8)5(3)7;3-2(4,5)1(6)7/h6-11,14-16,19-20H,12-13,17-18H2,1-3,5H3;3-8,11,13-14,16-17,28H,9-10,12,15H2,2H3;5-8,11-12,15H,9-10,13-14H2,1-3H3;6-7,10H,4-5,8-9H2,1-3H3;1-2H,(H,10,11);2H,1H3;2H,9H2,1H3;(H,6,7)/t20-;17-;15-;10-;;;;/m1111..../s1
• InChIKey: FUTWMEODYBTTTD-AYUKVZOASA-N
• XLogP: 29.05
• TPSA: 446.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 31
• Rotatable Bonds: 14
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2640.25
LogP ≤ 5	29.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-chloro-4-methyl-5-nitropyridine;5-bromo-6-chloro-4-methylpyridin-3-amine;4-bromo-5-chloro-1H-pyrazolo[3,4-c]pyridine;tert-butyl (3R)-3-[(4-bromo-5-chloropyrazolo[3,4-c]pyridin-1-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[5-chloro-4-(4-isocyanophenyl)pyrazolo[3,4-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[4-(4-isocyanophenyl)-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate;4-(4-isocyanophenyl)-5-(2-methylindazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-bromo-2-chloro-4-methyl-5-nitropyridine;5-bromo-6-chloro-4-methylpyridin-3-amine;4-bromo-5-chloro-1H-pyrazolo[3,4-c]pyridine;tert-butyl (3R)-3-[(4-bromo-5-chloropyrazolo[3,4-c]pyridin-1-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[5-chloro-4-(4-isocyanophenyl)pyrazolo[3,4-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[4-(4-isocyanophenyl)-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate;4-(4-isocyanophenyl)-5-(2-methylindazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid (CID 161462048) is 3-bromo-2-chloro-4-methyl-5-nitropyridine;5-bromo-6-chloro-4-methylpyridin-3-amine;4-bromo-5-chloro-1H-pyrazolo[3,4-c]pyridine;tert-butyl (3R)-3-[(4-bromo-5-chloropyrazolo[3,4-c]pyridin-1-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[5-chloro-4-(4-isocyanophenyl)pyrazolo[3,4-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[4-(4-isocyanophenyl)-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate;4-(4-isocyanophenyl)-5-(2-methylindazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-bromo-2-chloro-4-methyl-5-nitropyridine;5-bromo-6-chloro-4-methylpyridin-3-amine;4-bromo-5-chloro-1H-pyrazolo[3,4-c]pyridine;tert-butyl (3R)-3-[(4-bromo-5-chloropyrazolo[3,4-c]pyridin-1-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[5-chloro-4-(4-isocyanophenyl)pyrazolo[3,4-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[4-(4-isocyanophenyl)-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate;4-(4-isocyanophenyl)-5-(2-methylindazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-bromo-2-chloro-4-methyl-5-nitropyridine;5-bromo-6-chloro-4-methylpyridin-3-amine;4-bromo-5-chloro-1H-pyrazolo[3,4-c]pyridine;tert-butyl (3R)-3-[(4-bromo-5-chloropyrazolo[3,4-c]pyridin-1-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[5-chloro-4-(4-isocyanophenyl)pyrazolo[3,4-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[4-(4-isocyanophenyl)-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate;4-(4-isocyanophenyl)-5-(2-methylindazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid is CC(C)(C)OC(=O)N1CC[C@@H](Cn2ncc3c(Br)c(Cl)ncc32)C1.Cc1c(N)cnc(Cl)c1Br.Cc1c([N+](=O)[O-])cnc(Cl)c1Br.Clc1ncc2[nH]ncc2c1Br.O=C(O)C(F)(F)F.[C-]#[N+]c1ccc(-c2c(-c3ccc4nn(C)cc4c3)ncc3c2cnn3C[C@@H]2CCN(C(=O)OC(C)(C)C)C2)cc1.[C-]#[N+]c1ccc(-c2c(-c3ccc4nn(C)cc4c3)ncc3c2cnn3C[C@@H]2CCNC2)cc1.[C-]#[N+]c1ccc(-c2c(Cl)ncc3c2cnn3C[C@@H]2CCN(C(=O)OC(C)(C)C)C2)cc1.

What is the InChIKey of 3-bromo-2-chloro-4-methyl-5-nitropyridine;5-bromo-6-chloro-4-methylpyridin-3-amine;4-bromo-5-chloro-1H-pyrazolo[3,4-c]pyridine;tert-butyl (3R)-3-[(4-bromo-5-chloropyrazolo[3,4-c]pyridin-1-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[5-chloro-4-(4-isocyanophenyl)pyrazolo[3,4-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[4-(4-isocyanophenyl)-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate;4-(4-isocyanophenyl)-5-(2-methylindazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid?

The InChIKey is FUTWMEODYBTTTD-AYUKVZOASA-N. The full InChI is InChI=1S/C31H31N7O2.C26H23N7.C23H24ClN5O2.C16H20BrClN4O2.C6H3BrClN3.C6H4BrClN2O2.C6H6BrClN2.C2HF3O2/c1-31(2,3)40-30(39)37-13-12-20(17-37)18-38-27-16-33-29(22-8-11-26-23(14-22)19-36(5)35-26)28(25(27)15-34-38)21-6-9-24(32-4)10-7-21;1-27-21-6-3-18(4-7-21)25-22-13-30-33(15-17-9-10-28-12-17)24(22)14-29-26(25)19-5-8-23-20(11-19)16-32(2)31-23;1-23(2,3)31-22(30)28-10-9-15(13-28)14-29-19-12-26-21(24)20(18(19)11-27-29)16-5-7-17(25-4)8-6-16;1-16(2,3)24-15(23)21-5-4-10(8-21)9-22-12-7-19-14(18)13(17)11(12)6-20-22;7-5-3-1-10-11-4(3)2-9-6(5)8;1-3-4(10(11)12)2-9-6(8)5(3)7;1-3-4(9)2-10-6(8)5(3)7;3-2(4,5)1(6)7/h6-11,14-16,19-20H,12-13,17-18H2,1-3,5H3;3-8,11,13-14,16-17,28H,9-10,12,15H2,2H3;5-8,11-12,15H,9-10,13-14H2,1-3H3;6-7,10H,4-5,8-9H2,1-3H3;1-2H,(H,10,11);2H,1H3;2H,9H2,1H3;(H,6,7)/t20-;17-;15-;10-;;;;/m1111..../s1.

What are the key properties of 3-bromo-2-chloro-4-methyl-5-nitropyridine;5-bromo-6-chloro-4-methylpyridin-3-amine;4-bromo-5-chloro-1H-pyrazolo[3,4-c]pyridine;tert-butyl (3R)-3-[(4-bromo-5-chloropyrazolo[3,4-c]pyridin-1-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[5-chloro-4-(4-isocyanophenyl)pyrazolo[3,4-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[4-(4-isocyanophenyl)-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate;4-(4-isocyanophenyl)-5-(2-methylindazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid?

3-bromo-2-chloro-4-methyl-5-nitropyridine;5-bromo-6-chloro-4-methylpyridin-3-amine;4-bromo-5-chloro-1H-pyrazolo[3,4-c]pyridine;tert-butyl (3R)-3-[(4-bromo-5-chloropyrazolo[3,4-c]pyridin-1-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[5-chloro-4-(4-isocyanophenyl)pyrazolo[3,4-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[4-(4-isocyanophenyl)-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate;4-(4-isocyanophenyl)-5-(2-methylindazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 2640.25 g/mol, XLogP of 29.05, 14 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-2-chloro-4-methyl-5-nitropyridine;5-bromo-6-chloro-4-methylpyridin-3-amine;4-bromo-5-chloro-1H-pyrazolo[3,4-c]pyridine;tert-butyl (3R)-3-[(4-bromo-5-chloropyrazolo[3,4-c]pyridin-1-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[5-chloro-4-(4-isocyanophenyl)pyrazolo[3,4-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[4-(4-isocyanophenyl)-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate;4-(4-isocyanophenyl)-5-(2-methylindazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161462048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).