(1R,3S,5S)-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-(difluoromethoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

C29H27BrF2N8O4 — CID 135318237

About (1R,3S,5S)-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-(difluoromethoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5S)-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-(difluoromethoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 135318237) has the molecular formula C29H27BrF2N8O4 and a molecular weight of 669.49 g/mol. Its IUPAC name is (1R,3S,5S)-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-(difluoromethoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

• Compound Name: (1R,3S,5S)-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-(difluoromethoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
• PubChem CID: 135318237
• Molecular Formula: C29H27BrF2N8O4
• Molecular Weight: 669.49 g/mol
• Exact Mass: 668.13
• IUPAC Name: (1R,3S,5S)-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-(difluoromethoxymethyl)-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(COC(F)F)C[C@@H]23)c2cnc(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C29H27BrF2N8O4/c1-14-4-5-23(30)36-26(14)37-27(43)20-7-29(13-44-28(31)32)8-22(29)40(20)24(42)12-39-21-11-35-19(17-9-33-16(3)34-10-17)6-18(21)25(38-39)15(2)41/h4-6,9-11,20,22,28H,7-8,12-13H2,1-3H3,(H,36,37,43)/t20-,22+,29-/m0/s1
• InChIKey: KCXWBEIAVNYZTN-ZRDJEALESA-N
• XLogP: 4.10
• TPSA: 145.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.49
LogP ≤ 5	4.10
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,5S)-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-(difluoromethoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The IUPAC name of (1R,3S,5S)-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-(difluoromethoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 135318237) is (1R,3S,5S)-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-(difluoromethoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.

What is the SMILES notation for (1R,3S,5S)-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-(difluoromethoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The canonical SMILES for (1R,3S,5S)-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-(difluoromethoxymethyl)-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(COC(F)F)C[C@@H]23)c2cnc(-c3cnc(C)nc3)cc12.

What is the InChIKey of (1R,3S,5S)-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-(difluoromethoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The InChIKey is KCXWBEIAVNYZTN-ZRDJEALESA-N. The full InChI is InChI=1S/C29H27BrF2N8O4/c1-14-4-5-23(30)36-26(14)37-27(43)20-7-29(13-44-28(31)32)8-22(29)40(20)24(42)12-39-21-11-35-19(17-9-33-16(3)34-10-17)6-18(21)25(38-39)15(2)41/h4-6,9-11,20,22,28H,7-8,12-13H2,1-3H3,(H,36,37,43)/t20-,22+,29-/m0/s1.

What are the key properties of (1R,3S,5S)-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-(difluoromethoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?

(1R,3S,5S)-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-(difluoromethoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 669.49 g/mol, XLogP of 4.10, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,5S)-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-(difluoromethoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 135318237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).