(2S,4S,5S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-ethynyl-4-(methoxymethyl)pyrrolidine-2-carboxamide

C30H29BrN8O4 — CID 174372009

About (2S,4S,5S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-ethynyl-4-(methoxymethyl)pyrrolidine-2-carboxamide

(2S,4S,5S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-ethynyl-4-(methoxymethyl)pyrrolidine-2-carboxamide (PubChem CID 174372009) has the molecular formula C30H29BrN8O4 and a molecular weight of 645.52 g/mol. Its IUPAC name is (2S,4S,5S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-ethynyl-4-(methoxymethyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S,5S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-ethynyl-4-(methoxymethyl)pyrrolidine-2-carboxamide
• PubChem CID: 174372009
• Molecular Formula: C30H29BrN8O4
• Molecular Weight: 645.52 g/mol
• Exact Mass: 644.15
• IUPAC Name: (2S,4S,5S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-ethynyl-4-(methoxymethyl)pyrrolidine-2-carboxamide
• SMILES: C#C[C@@H]1[C@@H](COC)C[C@@H](C(=O)Nc2nc(Br)ccc2C)N1C(=O)Cn1nc(C(C)=O)c2cc(-c3cnc(C)nc3)ncc21
• InChI: InChI=1S/C30H29BrN8O4/c1-6-23-19(15-43-5)9-24(30(42)36-29-16(2)7-8-26(31)35-29)39(23)27(41)14-38-25-13-34-22(20-11-32-18(4)33-12-20)10-21(25)28(37-38)17(3)40/h1,7-8,10-13,19,23-24H,9,14-15H2,2-5H3,(H,35,36,42)/t19-,23-,24+/m1/s1
• InChIKey: ZIAPDHRDXCKYQR-FOVJLYNBSA-N
• XLogP: 3.37
• TPSA: 145.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.52
LogP ≤ 5	3.37
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': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S,4S,5S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-ethynyl-4-(methoxymethyl)pyrrolidine-2-carboxamide (CID 174372009) is (2S,4S,5S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-ethynyl-4-(methoxymethyl)pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4S,5S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-ethynyl-4-(methoxymethyl)pyrrolidine-2-carboxamide is C#C[C@@H]1[C@@H](COC)C[C@@H](C(=O)Nc2nc(Br)ccc2C)N1C(=O)Cn1nc(C(C)=O)c2cc(-c3cnc(C)nc3)ncc21.

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

The InChIKey is ZIAPDHRDXCKYQR-FOVJLYNBSA-N. The full InChI is InChI=1S/C30H29BrN8O4/c1-6-23-19(15-43-5)9-24(30(42)36-29-16(2)7-8-26(31)35-29)39(23)27(41)14-38-25-13-34-22(20-11-32-18(4)33-12-20)10-21(25)28(37-38)17(3)40/h1,7-8,10-13,19,23-24H,9,14-15H2,2-5H3,(H,35,36,42)/t19-,23-,24+/m1/s1.

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

(2S,4S,5S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-ethynyl-4-(methoxymethyl)pyrrolidine-2-carboxamide has a molecular weight of 645.52 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-ethynyl-4-(methoxymethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 174372009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).