(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-propyl-2-pyridinyl)-5-(1,2,4-triazol-1-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-(6-methyl-3-propyl-2-pyridinyl)-5-(1,2,4-triazol-1-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

C60H63BrN20O6 — CID 158330833

About (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-propyl-2-pyridinyl)-5-(1,2,4-triazol-1-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-(6-methyl-3-propyl-2-pyridinyl)-5-(1,2,4-triazol-1-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-propyl-2-pyridinyl)-5-(1,2,4-triazol-1-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-(6-methyl-3-propyl-2-pyridinyl)-5-(1,2,4-triazol-1-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 158330833) has the molecular formula C60H63BrN20O6 and a molecular weight of 1240.20 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-propyl-2-pyridinyl)-5-(1,2,4-triazol-1-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-(6-methyl-3-propyl-2-pyridinyl)-5-(1,2,4-triazol-1-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

• Compound Name: (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-propyl-2-pyridinyl)-5-(1,2,4-triazol-1-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-(6-methyl-3-propyl-2-pyridinyl)-5-(1,2,4-triazol-1-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
• PubChem CID: 158330833
• Molecular Formula: C60H63BrN20O6
• Molecular Weight: 1240.20 g/mol
• Exact Mass: 1238.44
• IUPAC Name: (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-propyl-2-pyridinyl)-5-(1,2,4-triazol-1-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-(6-methyl-3-propyl-2-pyridinyl)-5-(1,2,4-triazol-1-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
• SMILES: CCCc1ccc(Br)nc1NC(=O)[C@@H]1C[C@@]2(Cn3cncn3)C[C@H]2N1C(=O)Cn1nc(C(C)=O)c2cc(-c3cnc(C)nc3)ncc21.CCCc1ccc(C)nc1NC(=O)[C@@H]1C[C@@]2(Cn3cncn3)C[C@H]2N1C(=O)Cn1nc(C(C)=O)c2ccncc21
• InChI: InChI=1S/C32H32BrN11O3.C28H31N9O3/c1-4-5-20-6-7-27(33)39-30(20)40-31(47)24-9-32(15-42-17-34-16-38-42)10-26(32)44(24)28(46)14-43-25-13-37-23(21-11-35-19(3)36-12-21)8-22(25)29(41-43)18(2)45;1-4-5-19-7-6-17(2)32-26(19)33-27(40)21-10-28(14-35-16-30-15-31-35)11-23(28)37(21)24(39)13-36-22-12-29-9-8-20(22)25(34-36)18(3)38/h6-8,11-13,16-17,24,26H,4-5,9-10,14-15H2,1-3H3,(H,39,40,47);6-9,12,15-16,21,23H,4-5,10-11,13-14H2,1-3H3,(H,32,33,40)/t24-,26+,32-;21-,23+,28-/m00/s1
• InChIKey: GPZKGUJWACJVEL-XIERDKFLSA-N
• XLogP: 6.38
• TPSA: 307.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 19
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1240.20
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

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-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-propyl-2-pyridinyl)-5-(1,2,4-triazol-1-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-(6-methyl-3-propyl-2-pyridinyl)-5-(1,2,4-triazol-1-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-propyl-2-pyridinyl)-5-(1,2,4-triazol-1-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-(6-methyl-3-propyl-2-pyridinyl)-5-(1,2,4-triazol-1-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 158330833) is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-propyl-2-pyridinyl)-5-(1,2,4-triazol-1-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-(6-methyl-3-propyl-2-pyridinyl)-5-(1,2,4-triazol-1-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.

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

The canonical SMILES for (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-propyl-2-pyridinyl)-5-(1,2,4-triazol-1-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-(6-methyl-3-propyl-2-pyridinyl)-5-(1,2,4-triazol-1-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is CCCc1ccc(Br)nc1NC(=O)[C@@H]1C[C@@]2(Cn3cncn3)C[C@H]2N1C(=O)Cn1nc(C(C)=O)c2cc(-c3cnc(C)nc3)ncc21.CCCc1ccc(C)nc1NC(=O)[C@@H]1C[C@@]2(Cn3cncn3)C[C@H]2N1C(=O)Cn1nc(C(C)=O)c2ccncc21.

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

The InChIKey is GPZKGUJWACJVEL-XIERDKFLSA-N. The full InChI is InChI=1S/C32H32BrN11O3.C28H31N9O3/c1-4-5-20-6-7-27(33)39-30(20)40-31(47)24-9-32(15-42-17-34-16-38-42)10-26(32)44(24)28(46)14-43-25-13-37-23(21-11-35-19(3)36-12-21)8-22(25)29(41-43)18(2)45;1-4-5-19-7-6-17(2)32-26(19)33-27(40)21-10-28(14-35-16-30-15-31-35)11-23(28)37(21)24(39)13-36-22-12-29-9-8-20(22)25(34-36)18(3)38/h6-8,11-13,16-17,24,26H,4-5,9-10,14-15H2,1-3H3,(H,39,40,47);6-9,12,15-16,21,23H,4-5,10-11,13-14H2,1-3H3,(H,32,33,40)/t24-,26+,32-;21-,23+,28-/m00/s1.

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

(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-propyl-2-pyridinyl)-5-(1,2,4-triazol-1-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-(6-methyl-3-propyl-2-pyridinyl)-5-(1,2,4-triazol-1-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 1240.20 g/mol, XLogP of 6.38, 19 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-propyl-2-pyridinyl)-5-(1,2,4-triazol-1-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-(6-methyl-3-propyl-2-pyridinyl)-5-(1,2,4-triazol-1-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 158330833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).