(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C32H30BrFN10O4 — CID 135318123

About (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 135318123) has the molecular formula C32H30BrFN10O4 and a molecular weight of 717.56 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

• Compound Name: (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
• PubChem CID: 135318123
• Molecular Formula: C32H30BrFN10O4
• Molecular Weight: 717.56 g/mol
• Exact Mass: 716.16
• IUPAC Name: (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
• SMILES: CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)c(F)cc3C)C[C@@]3(Cc4nnc(C)o4)C[C@@H]23)c2c(C)nc(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C32H30BrFN10O4/c1-14-6-21(34)29(33)38-30(14)39-31(47)23-8-32(10-25-41-40-18(5)48-25)9-24(32)44(23)26(46)13-43-28-15(2)37-22(19-11-35-17(4)36-12-19)7-20(28)27(42-43)16(3)45/h6-7,11-12,23-24H,8-10,13H2,1-5H3,(H,38,39,47)/t23-,24+,32-/m0/s1
• InChIKey: IDPJIEKWKXEEMY-XNSHOJTPSA-N
• XLogP: 4.25
• TPSA: 174.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.56
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 135318123) is (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

What is the SMILES notation for (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The canonical SMILES for (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)c(F)cc3C)C[C@@]3(Cc4nnc(C)o4)C[C@@H]23)c2c(C)nc(-c3cnc(C)nc3)cc12.

What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The InChIKey is IDPJIEKWKXEEMY-XNSHOJTPSA-N. The full InChI is InChI=1S/C32H30BrFN10O4/c1-14-6-21(34)29(33)38-30(14)39-31(47)23-8-32(10-25-41-40-18(5)48-25)9-24(32)44(23)26(46)13-43-28-15(2)37-22(19-11-35-17(4)36-12-19)7-20(28)27(42-43)16(3)45/h6-7,11-12,23-24H,8-10,13H2,1-5H3,(H,38,39,47)/t23-,24+,32-/m0/s1.

What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 717.56 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 135318123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).