2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[2-methyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)pyrrolidin-1-yl]ethanone;N-(6-bromo-3-methyl-2-pyridinyl)formamide;ethane

C37H47BrN8O4 — CID 171817481

About 2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[2-methyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)pyrrolidin-1-yl]ethanone;N-(6-bromo-3-methyl-2-pyridinyl)formamide;ethane

2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[2-methyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)pyrrolidin-1-yl]ethanone;N-(6-bromo-3-methyl-2-pyridinyl)formamide;ethane (PubChem CID 171817481) has the molecular formula C37H47BrN8O4 and a molecular weight of 747.74 g/mol. Its IUPAC name is 2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[2-methyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)pyrrolidin-1-yl]ethanone;N-(6-bromo-3-methyl-2-pyridinyl)formamide;ethane.

Molecular Properties

• Compound Name: 2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[2-methyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)pyrrolidin-1-yl]ethanone;N-(6-bromo-3-methyl-2-pyridinyl)formamide;ethane
• PubChem CID: 171817481
• Molecular Formula: C37H47BrN8O4
• Molecular Weight: 747.74 g/mol
• Exact Mass: 746.29
• IUPAC Name: 2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[2-methyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)pyrrolidin-1-yl]ethanone;N-(6-bromo-3-methyl-2-pyridinyl)formamide;ethane
• SMILES: CC.CC(=O)c1nn(CC(=O)N2CC(CN3CC4(COC4)C3)CC2C)c2c(C)cc(-c3cnc(C)nc3)cc12.Cc1ccc(Br)nc1NC=O
• InChI: InChI=1S/C28H34N6O3.C7H7BrN2O.C2H6/c1-17-5-22(23-8-29-20(4)30-9-23)7-24-26(19(3)35)31-34(27(17)24)12-25(36)33-11-21(6-18(33)2)10-32-13-28(14-32)15-37-16-28;1-5-2-3-6(8)10-7(5)9-4-11;1-2/h5,7-9,18,21H,6,10-16H2,1-4H3;2-4H,1H3,(H,9,10,11);1-2H3
• InChIKey: YBQLFUXTRREPAK-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 135.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.74
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[2-methyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)pyrrolidin-1-yl]ethanone;N-(6-bromo-3-methyl-2-pyridinyl)formamide;ethane?

The IUPAC name of 2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[2-methyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)pyrrolidin-1-yl]ethanone;N-(6-bromo-3-methyl-2-pyridinyl)formamide;ethane (CID 171817481) is 2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[2-methyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)pyrrolidin-1-yl]ethanone;N-(6-bromo-3-methyl-2-pyridinyl)formamide;ethane.

What is the SMILES notation for 2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[2-methyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)pyrrolidin-1-yl]ethanone;N-(6-bromo-3-methyl-2-pyridinyl)formamide;ethane?

The canonical SMILES for 2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[2-methyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)pyrrolidin-1-yl]ethanone;N-(6-bromo-3-methyl-2-pyridinyl)formamide;ethane is CC.CC(=O)c1nn(CC(=O)N2CC(CN3CC4(COC4)C3)CC2C)c2c(C)cc(-c3cnc(C)nc3)cc12.Cc1ccc(Br)nc1NC=O.

What is the InChIKey of 2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[2-methyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)pyrrolidin-1-yl]ethanone;N-(6-bromo-3-methyl-2-pyridinyl)formamide;ethane?

The InChIKey is YBQLFUXTRREPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O3.C7H7BrN2O.C2H6/c1-17-5-22(23-8-29-20(4)30-9-23)7-24-26(19(3)35)31-34(27(17)24)12-25(36)33-11-21(6-18(33)2)10-32-13-28(14-32)15-37-16-28;1-5-2-3-6(8)10-7(5)9-4-11;1-2/h5,7-9,18,21H,6,10-16H2,1-4H3;2-4H,1H3,(H,9,10,11);1-2H3.

What are the key properties of 2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[2-methyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)pyrrolidin-1-yl]ethanone;N-(6-bromo-3-methyl-2-pyridinyl)formamide;ethane?

2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[2-methyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)pyrrolidin-1-yl]ethanone;N-(6-bromo-3-methyl-2-pyridinyl)formamide;ethane has a molecular weight of 747.74 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[2-methyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)pyrrolidin-1-yl]ethanone;N-(6-bromo-3-methyl-2-pyridinyl)formamide;ethane is sourced from PubChem (CID 171817481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).