tert-butyl (3R)-3-[[4-(4-isocyanophenyl)-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate

C31H31N7O2 — CID 153493362

About tert-butyl (3R)-3-[[4-(4-isocyanophenyl)-5-(2-methylindazol-5-yl)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 (PubChem CID 153493362) has the molecular formula C31H31N7O2 and a molecular weight of 533.64 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[4-(4-isocyanophenyl)-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[4-(4-isocyanophenyl)-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate
• PubChem CID: 153493362
• Molecular Formula: C31H31N7O2
• Molecular Weight: 533.64 g/mol
• Exact Mass: 533.25
• IUPAC Name: tert-butyl (3R)-3-[[4-(4-isocyanophenyl)-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate
• SMILES: [C-]#[N+]c1ccc(-c2c(-c3ccc4nn(C)cc4c3)ncc3c2cnn3C[C@@H]2CCN(C(=O)OC(C)(C)C)C2)cc1
• InChI: InChI=1S/C31H31N7O2/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/h6-11,14-16,19-20H,12-13,17-18H2,1-3,5H3/t20-/m1/s1
• InChIKey: MCVYKJHFYRHPLB-HXUWFJFHSA-N
• XLogP: 6.46
• TPSA: 82.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.64
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[4-(4-isocyanophenyl)-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[[4-(4-isocyanophenyl)-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate (CID 153493362) is tert-butyl (3R)-3-[[4-(4-isocyanophenyl)-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[[4-(4-isocyanophenyl)-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[[4-(4-isocyanophenyl)-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate is [C-]#[N+]c1ccc(-c2c(-c3ccc4nn(C)cc4c3)ncc3c2cnn3C[C@@H]2CCN(C(=O)OC(C)(C)C)C2)cc1.

What is the InChIKey of tert-butyl (3R)-3-[[4-(4-isocyanophenyl)-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate?

The InChIKey is MCVYKJHFYRHPLB-HXUWFJFHSA-N. The full InChI is InChI=1S/C31H31N7O2/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/h6-11,14-16,19-20H,12-13,17-18H2,1-3,5H3/t20-/m1/s1.

What are the key properties of tert-butyl (3R)-3-[[4-(4-isocyanophenyl)-5-(2-methylindazol-5-yl)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 has a molecular weight of 533.64 g/mol, XLogP of 6.46, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[4-(4-isocyanophenyl)-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 153493362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).