(1R,3S,5R)-2-[2-[3-acetyl-5-[2-(methoxymethyl)pyrimidin-5-yl]pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

C29H29BrN8O4 — CID 160768433

About (1R,3S,5R)-2-[2-[3-acetyl-5-[2-(methoxymethyl)pyrimidin-5-yl]pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-[3-acetyl-5-[2-(methoxymethyl)pyrimidin-5-yl]pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 160768433) has the molecular formula C29H29BrN8O4 and a molecular weight of 633.51 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-5-[2-(methoxymethyl)pyrimidin-5-yl]pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

• Compound Name: (1R,3S,5R)-2-[2-[3-acetyl-5-[2-(methoxymethyl)pyrimidin-5-yl]pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
• PubChem CID: 160768433
• Molecular Formula: C29H29BrN8O4
• Molecular Weight: 633.51 g/mol
• Exact Mass: 632.15
• IUPAC Name: (1R,3S,5R)-2-[2-[3-acetyl-5-[2-(methoxymethyl)pyrimidin-5-yl]pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
• SMILES: COCc1ncc(-c2cc3c(C(C)=O)nn(CC(=O)N4[C@H](C(=O)Nc5nc(Br)ccc5C)C[C@@]5(C)C[C@@H]45)c3cn2)cn1
• InChI: InChI=1S/C29H29BrN8O4/c1-15-5-6-23(30)34-27(15)35-28(41)20-8-29(3)9-22(29)38(20)25(40)13-37-21-12-31-19(7-18(21)26(36-37)16(2)39)17-10-32-24(14-42-4)33-11-17/h5-7,10-12,20,22H,8-9,13-14H2,1-4H3,(H,34,35,41)/t20-,22+,29-/m0/s1
• InChIKey: RYZMZIXKGSHEPW-ZRDJEALESA-N
• XLogP: 3.72
• TPSA: 145.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.51
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-[2-(methoxymethyl)pyrimidin-5-yl]pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-[2-(methoxymethyl)pyrimidin-5-yl]pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 160768433) is (1R,3S,5R)-2-[2-[3-acetyl-5-[2-(methoxymethyl)pyrimidin-5-yl]pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

What is the SMILES notation for (1R,3S,5R)-2-[2-[3-acetyl-5-[2-(methoxymethyl)pyrimidin-5-yl]pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The canonical SMILES for (1R,3S,5R)-2-[2-[3-acetyl-5-[2-(methoxymethyl)pyrimidin-5-yl]pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is COCc1ncc(-c2cc3c(C(C)=O)nn(CC(=O)N4[C@H](C(=O)Nc5nc(Br)ccc5C)C[C@@]5(C)C[C@@H]45)c3cn2)cn1.

What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-5-[2-(methoxymethyl)pyrimidin-5-yl]pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The InChIKey is RYZMZIXKGSHEPW-ZRDJEALESA-N. The full InChI is InChI=1S/C29H29BrN8O4/c1-15-5-6-23(30)34-27(15)35-28(41)20-8-29(3)9-22(29)38(20)25(40)13-37-21-12-31-19(7-18(21)26(36-37)16(2)39)17-10-32-24(14-42-4)33-11-17/h5-7,10-12,20,22H,8-9,13-14H2,1-4H3,(H,34,35,41)/t20-,22+,29-/m0/s1.

What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-5-[2-(methoxymethyl)pyrimidin-5-yl]pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?

(1R,3S,5R)-2-[2-[3-acetyl-5-[2-(methoxymethyl)pyrimidin-5-yl]pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 633.51 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,5R)-2-[2-[3-acetyl-5-[2-(methoxymethyl)pyrimidin-5-yl]pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 160768433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).