[4-(aminomethyl)-3-fluorophenyl]boronic acid;tert-butyl (3R)-3-[[4-[4-(aminomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[4-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate

C60H72BClF2N12O8 — CID 157146300

About [4-(aminomethyl)-3-fluorophenyl]boronic acid;tert-butyl (3R)-3-[[4-[4-(aminomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[4-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate

[4-(aminomethyl)-3-fluorophenyl]boronic acid;tert-butyl (3R)-3-[[4-[4-(aminomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[4-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 157146300) has the molecular formula C60H72BClF2N12O8 and a molecular weight of 1173.57 g/mol. Its IUPAC name is [4-(aminomethyl)-3-fluorophenyl]boronic acid;tert-butyl (3R)-3-[[4-[4-(aminomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[4-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: [4-(aminomethyl)-3-fluorophenyl]boronic acid;tert-butyl (3R)-3-[[4-[4-(aminomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[4-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate
• PubChem CID: 157146300
• Molecular Formula: C60H72BClF2N12O8
• Molecular Weight: 1173.57 g/mol
• Exact Mass: 1172.53
• IUPAC Name: [4-(aminomethyl)-3-fluorophenyl]boronic acid;tert-butyl (3R)-3-[[4-[4-(aminomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[4-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate
• SMILES: COc1ccc(Cn2nc(N[C@@H]3CCN(C(=O)OC(C)(C)C)C3)c3c(-c4ccc(CN)c(F)c4)ccnc32)cc1.COc1ccc(Cn2nc(N[C@@H]3CCN(C(=O)OC(C)(C)C)C3)c3c(Cl)ccnc32)cc1.NCc1ccc(B(O)O)cc1F
• InChI: InChI=1S/C30H35FN6O3.C23H28ClN5O3.C7H9BFNO2/c1-30(2,3)40-29(38)36-14-12-22(18-36)34-27-26-24(20-7-8-21(16-32)25(31)15-20)11-13-33-28(26)37(35-27)17-19-5-9-23(39-4)10-6-19;1-23(2,3)32-22(30)28-12-10-16(14-28)26-20-19-18(24)9-11-25-21(19)29(27-20)13-15-5-7-17(31-4)8-6-15;9-7-3-6(8(11)12)2-1-5(7)4-10/h5-11,13,15,22H,12,14,16-18,32H2,1-4H3,(H,34,35);5-9,11,16H,10,12-14H2,1-4H3,(H,26,27);1-3,11-12H,4,10H2/t22-;16-;/m11./s1
• InChIKey: AKSWFYCIYUJBTA-NFUPQKHMSA-N
• XLogP: 8.70
• TPSA: 255.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1173.57
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)-3-fluorophenyl]boronic acid;tert-butyl (3R)-3-[[4-[4-(aminomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[4-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate?

The IUPAC name of [4-(aminomethyl)-3-fluorophenyl]boronic acid;tert-butyl (3R)-3-[[4-[4-(aminomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[4-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate (CID 157146300) is [4-(aminomethyl)-3-fluorophenyl]boronic acid;tert-butyl (3R)-3-[[4-[4-(aminomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[4-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate.

What is the SMILES notation for [4-(aminomethyl)-3-fluorophenyl]boronic acid;tert-butyl (3R)-3-[[4-[4-(aminomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[4-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate?

The canonical SMILES for [4-(aminomethyl)-3-fluorophenyl]boronic acid;tert-butyl (3R)-3-[[4-[4-(aminomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[4-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate is COc1ccc(Cn2nc(N[C@@H]3CCN(C(=O)OC(C)(C)C)C3)c3c(-c4ccc(CN)c(F)c4)ccnc32)cc1.COc1ccc(Cn2nc(N[C@@H]3CCN(C(=O)OC(C)(C)C)C3)c3c(Cl)ccnc32)cc1.NCc1ccc(B(O)O)cc1F.

What is the InChIKey of [4-(aminomethyl)-3-fluorophenyl]boronic acid;tert-butyl (3R)-3-[[4-[4-(aminomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[4-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate?

The InChIKey is AKSWFYCIYUJBTA-NFUPQKHMSA-N. The full InChI is InChI=1S/C30H35FN6O3.C23H28ClN5O3.C7H9BFNO2/c1-30(2,3)40-29(38)36-14-12-22(18-36)34-27-26-24(20-7-8-21(16-32)25(31)15-20)11-13-33-28(26)37(35-27)17-19-5-9-23(39-4)10-6-19;1-23(2,3)32-22(30)28-12-10-16(14-28)26-20-19-18(24)9-11-25-21(19)29(27-20)13-15-5-7-17(31-4)8-6-15;9-7-3-6(8(11)12)2-1-5(7)4-10/h5-11,13,15,22H,12,14,16-18,32H2,1-4H3,(H,34,35);5-9,11,16H,10,12-14H2,1-4H3,(H,26,27);1-3,11-12H,4,10H2/t22-;16-;/m11./s1.

What are the key properties of [4-(aminomethyl)-3-fluorophenyl]boronic acid;tert-butyl (3R)-3-[[4-[4-(aminomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[4-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate?

[4-(aminomethyl)-3-fluorophenyl]boronic acid;tert-butyl (3R)-3-[[4-[4-(aminomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[4-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 1173.57 g/mol, XLogP of 8.70, 14 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(aminomethyl)-3-fluorophenyl]boronic acid;tert-butyl (3R)-3-[[4-[4-(aminomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[4-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 157146300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).