3-bromo-4-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridine;tert-butyl (3R)-3-[[4-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;cyclopentanamine

C42H50BrCl2N9O4 — CID 160775497

About 3-bromo-4-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridine;tert-butyl (3R)-3-[[4-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;cyclopentanamine

3-bromo-4-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridine;tert-butyl (3R)-3-[[4-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;cyclopentanamine (PubChem CID 160775497) has the molecular formula C42H50BrCl2N9O4 and a molecular weight of 895.73 g/mol. Its IUPAC name is 3-bromo-4-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridine;tert-butyl (3R)-3-[[4-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;cyclopentanamine.

Molecular Properties

• Compound Name: 3-bromo-4-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridine;tert-butyl (3R)-3-[[4-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;cyclopentanamine
• PubChem CID: 160775497
• Molecular Formula: C42H50BrCl2N9O4
• Molecular Weight: 895.73 g/mol
• Exact Mass: 893.25
• IUPAC Name: 3-bromo-4-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridine;tert-butyl (3R)-3-[[4-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;cyclopentanamine
• SMILES: COc1ccc(Cn2nc(Br)c3c(Cl)ccnc32)cc1.COc1ccc(Cn2nc(N[C@@H]3CCN(C(=O)OC(C)(C)C)C3)c3c(Cl)ccnc32)cc1.NC1CCCC1
• InChI: InChI=1S/C23H28ClN5O3.C14H11BrClN3O.C5H11N/c1-23(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;1-20-10-4-2-9(3-5-10)8-19-14-12(13(15)18-19)11(16)6-7-17-14;6-5-3-1-2-4-5/h5-9,11,16H,10,12-14H2,1-4H3,(H,26,27);2-7H,8H2,1H3;5H,1-4,6H2/t16-;;/m1../s1
• InChIKey: RZWUDTNQDWMOHZ-GGMCWBHBSA-N
• XLogP: 9.35
• TPSA: 147.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	895.73
LogP ≤ 5	9.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 3-bromo-4-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridine;tert-butyl (3R)-3-[[4-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;cyclopentanamine (CID 160775497) is 3-bromo-4-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridine;tert-butyl (3R)-3-[[4-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;cyclopentanamine.

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

The canonical SMILES for 3-bromo-4-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridine;tert-butyl (3R)-3-[[4-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;cyclopentanamine is COc1ccc(Cn2nc(Br)c3c(Cl)ccnc32)cc1.COc1ccc(Cn2nc(N[C@@H]3CCN(C(=O)OC(C)(C)C)C3)c3c(Cl)ccnc32)cc1.NC1CCCC1.

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

The InChIKey is RZWUDTNQDWMOHZ-GGMCWBHBSA-N. The full InChI is InChI=1S/C23H28ClN5O3.C14H11BrClN3O.C5H11N/c1-23(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;1-20-10-4-2-9(3-5-10)8-19-14-12(13(15)18-19)11(16)6-7-17-14;6-5-3-1-2-4-5/h5-9,11,16H,10,12-14H2,1-4H3,(H,26,27);2-7H,8H2,1H3;5H,1-4,6H2/t16-;;/m1../s1.

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

3-bromo-4-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridine;tert-butyl (3R)-3-[[4-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;cyclopentanamine has a molecular weight of 895.73 g/mol, XLogP of 9.35, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-4-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridine;tert-butyl (3R)-3-[[4-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;cyclopentanamine is sourced from PubChem (CID 160775497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).