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

C30H28BrN11O3 — CID 135318186

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

(1R,3R,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(1,2,4-triazol-1-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 135318186) has the molecular formula C30H28BrN11O3 and a molecular weight of 670.53 g/mol. Its IUPAC name is (1R,3R,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(1,2,4-triazol-1-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

• Compound Name: (1R,3R,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(1,2,4-triazol-1-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
• PubChem CID: 135318186
• Molecular Formula: C30H28BrN11O3
• Molecular Weight: 670.53 g/mol
• Exact Mass: 669.16
• IUPAC Name: (1R,3R,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(1,2,4-triazol-1-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
• SMILES: CC(=O)c1nn(CC(=O)N2[C@@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(Cn4cncn4)C[C@@H]23)c2cnc(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C30H28BrN11O3/c1-16-4-5-25(31)37-28(16)38-29(45)22-7-30(13-40-15-32-14-36-40)8-24(30)42(22)26(44)12-41-23-11-35-21(19-9-33-18(3)34-10-19)6-20(23)27(39-41)17(2)43/h4-6,9-11,14-15,22,24H,7-8,12-13H2,1-3H3,(H,37,38,45)/t22-,24-,30+/m1/s1
• InChIKey: NXDRKZYRPCHEBO-NETJKIJISA-N
• XLogP: 3.16
• TPSA: 166.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.53
LogP ≤ 5	3.16
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,3R,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(1,2,4-triazol-1-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The IUPAC name of (1R,3R,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(1,2,4-triazol-1-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 135318186) is (1R,3R,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(1,2,4-triazol-1-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.

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

The canonical SMILES for (1R,3R,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(1,2,4-triazol-1-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2[C@@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(Cn4cncn4)C[C@@H]23)c2cnc(-c3cnc(C)nc3)cc12.

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

The InChIKey is NXDRKZYRPCHEBO-NETJKIJISA-N. The full InChI is InChI=1S/C30H28BrN11O3/c1-16-4-5-25(31)37-28(16)38-29(45)22-7-30(13-40-15-32-14-36-40)8-24(30)42(22)26(44)12-41-23-11-35-21(19-9-33-18(3)34-10-19)6-20(23)27(39-41)17(2)43/h4-6,9-11,14-15,22,24H,7-8,12-13H2,1-3H3,(H,37,38,45)/t22-,24-,30+/m1/s1.

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

(1R,3R,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(1,2,4-triazol-1-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 670.53 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(1,2,4-triazol-1-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 135318186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).