(2S,4R,5R)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-ethenyl-4-(pyrrolidin-1-ylmethyl)pyrrolidine-2-carboxamide

C34H38BrN9O3 — CID 167213172

About (2S,4R,5R)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-ethenyl-4-(pyrrolidin-1-ylmethyl)pyrrolidine-2-carboxamide

(2S,4R,5R)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-ethenyl-4-(pyrrolidin-1-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 167213172) has the molecular formula C34H38BrN9O3 and a molecular weight of 700.64 g/mol. Its IUPAC name is (2S,4R,5R)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-ethenyl-4-(pyrrolidin-1-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R,5R)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-ethenyl-4-(pyrrolidin-1-ylmethyl)pyrrolidine-2-carboxamide
• PubChem CID: 167213172
• Molecular Formula: C34H38BrN9O3
• Molecular Weight: 700.64 g/mol
• Exact Mass: 699.23
• IUPAC Name: (2S,4R,5R)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-ethenyl-4-(pyrrolidin-1-ylmethyl)pyrrolidine-2-carboxamide
• SMILES: C=C[C@@H]1[C@@H](CN2CCCC2)C[C@@H](C(=O)Nc2nc(Br)ccc2C)N1C(=O)Cn1nc(C(C)=O)c2cc(-c3cnc(C)nc3)nc(C)c21
• InChI: InChI=1S/C34H38BrN9O3/c1-6-27-23(17-42-11-7-8-12-42)13-28(34(47)40-33-19(2)9-10-29(35)39-33)44(27)30(46)18-43-32-20(3)38-26(24-15-36-22(5)37-16-24)14-25(32)31(41-43)21(4)45/h6,9-10,14-16,23,27-28H,1,7-8,11-13,17-18H2,2-5H3,(H,39,40,47)/t23-,27-,28+/m1/s1
• InChIKey: FIGUVFAAQDGDSU-QPVYNBJUSA-N
• XLogP: 4.68
• TPSA: 139.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	700.64
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-ethenyl-4-(pyrrolidin-1-ylmethyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R,5R)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-ethenyl-4-(pyrrolidin-1-ylmethyl)pyrrolidine-2-carboxamide (CID 167213172) is (2S,4R,5R)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-ethenyl-4-(pyrrolidin-1-ylmethyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R,5R)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-ethenyl-4-(pyrrolidin-1-ylmethyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R,5R)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-ethenyl-4-(pyrrolidin-1-ylmethyl)pyrrolidine-2-carboxamide is C=C[C@@H]1[C@@H](CN2CCCC2)C[C@@H](C(=O)Nc2nc(Br)ccc2C)N1C(=O)Cn1nc(C(C)=O)c2cc(-c3cnc(C)nc3)nc(C)c21.

What is the InChIKey of (2S,4R,5R)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-ethenyl-4-(pyrrolidin-1-ylmethyl)pyrrolidine-2-carboxamide?

The InChIKey is FIGUVFAAQDGDSU-QPVYNBJUSA-N. The full InChI is InChI=1S/C34H38BrN9O3/c1-6-27-23(17-42-11-7-8-12-42)13-28(34(47)40-33-19(2)9-10-29(35)39-33)44(27)30(46)18-43-32-20(3)38-26(24-15-36-22(5)37-16-24)14-25(32)31(41-43)21(4)45/h6,9-10,14-16,23,27-28H,1,7-8,11-13,17-18H2,2-5H3,(H,39,40,47)/t23-,27-,28+/m1/s1.

What are the key properties of (2S,4R,5R)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-ethenyl-4-(pyrrolidin-1-ylmethyl)pyrrolidine-2-carboxamide?

(2S,4R,5R)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-ethenyl-4-(pyrrolidin-1-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 700.64 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R,5R)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-ethenyl-4-(pyrrolidin-1-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 167213172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).