(3S,5S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3,5-dicarboxamide

C30H29BrN8O4 — CID 170087895

About (3S,5S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3,5-dicarboxamide

(3S,5S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3,5-dicarboxamide (PubChem CID 170087895) has the molecular formula C30H29BrN8O4 and a molecular weight of 645.52 g/mol. Its IUPAC name is (3S,5S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3,5-dicarboxamide.

Molecular Properties

• Compound Name: (3S,5S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3,5-dicarboxamide
• PubChem CID: 170087895
• Molecular Formula: C30H29BrN8O4
• Molecular Weight: 645.52 g/mol
• Exact Mass: 644.15
• IUPAC Name: (3S,5S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3,5-dicarboxamide
• SMILES: CC(=O)c1nn(CC(=O)N2C3C[C@]3(C(N)=O)C[C@H]2C(=O)Nc2nc(Br)ccc2C)c2c(C)cc(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C30H29BrN8O4/c1-14-5-6-23(31)35-27(14)36-28(42)21-9-30(29(32)43)10-22(30)39(21)24(41)13-38-26-15(2)7-18(19-11-33-17(4)34-12-19)8-20(26)25(37-38)16(3)40/h5-8,11-12,21-22H,9-10,13H2,1-4H3,(H2,32,43)(H,35,36,42)/t21-,22?,30+/m0/s1
• InChIKey: JBHYTSPUPZKBOY-ZHJMQOKKSA-N
• XLogP: 3.26
• TPSA: 166.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.52
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3,5-dicarboxamide?

The IUPAC name of (3S,5S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3,5-dicarboxamide (CID 170087895) is (3S,5S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3,5-dicarboxamide.

What is the SMILES notation for (3S,5S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3,5-dicarboxamide?

The canonical SMILES for (3S,5S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3,5-dicarboxamide is CC(=O)c1nn(CC(=O)N2C3C[C@]3(C(N)=O)C[C@H]2C(=O)Nc2nc(Br)ccc2C)c2c(C)cc(-c3cnc(C)nc3)cc12.

What is the InChIKey of (3S,5S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3,5-dicarboxamide?

The InChIKey is JBHYTSPUPZKBOY-ZHJMQOKKSA-N. The full InChI is InChI=1S/C30H29BrN8O4/c1-14-5-6-23(31)35-27(14)36-28(42)21-9-30(29(32)43)10-22(30)39(21)24(41)13-38-26-15(2)7-18(19-11-33-17(4)34-12-19)8-20(26)25(37-38)16(3)40/h5-8,11-12,21-22H,9-10,13H2,1-4H3,(H2,32,43)(H,35,36,42)/t21-,22?,30+/m0/s1.

What are the key properties of (3S,5S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3,5-dicarboxamide?

(3S,5S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3,5-dicarboxamide has a molecular weight of 645.52 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3,5-dicarboxamide is sourced from PubChem (CID 170087895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).