2-[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]acetic acid

C30H28BrN7O5 — CID 135318194

About 2-[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]acetic acid

2-[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]acetic acid (PubChem CID 135318194) has the molecular formula C30H28BrN7O5 and a molecular weight of 646.50 g/mol. Its IUPAC name is 2-[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]acetic acid
• PubChem CID: 135318194
• Molecular Formula: C30H28BrN7O5
• Molecular Weight: 646.50 g/mol
• Exact Mass: 645.13
• IUPAC Name: 2-[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]acetic acid
• SMILES: CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)c2ccc(-c3cnc(CC(=O)O)nc3)cc12
• InChI: InChI=1S/C30H28BrN7O5/c1-15-4-7-23(31)34-28(15)35-29(43)21-10-30(3)11-22(30)38(21)25(40)14-37-20-6-5-17(8-19(20)27(36-37)16(2)39)18-12-32-24(33-13-18)9-26(41)42/h4-8,12-13,21-22H,9-11,14H2,1-3H3,(H,41,42)(H,34,35,43)/t21-,22+,30-/m0/s1
• InChIKey: VXTSYKXNWGCHOY-ZQLNOWDWSA-N
• XLogP: 3.81
• TPSA: 160.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.50
LogP ≤ 5	3.81
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 2-[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]acetic acid?

The IUPAC name of 2-[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]acetic acid (CID 135318194) is 2-[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]acetic acid.

What is the SMILES notation for 2-[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]acetic acid?

The canonical SMILES for 2-[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]acetic acid is CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)c2ccc(-c3cnc(CC(=O)O)nc3)cc12.

What is the InChIKey of 2-[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]acetic acid?

The InChIKey is VXTSYKXNWGCHOY-ZQLNOWDWSA-N. The full InChI is InChI=1S/C30H28BrN7O5/c1-15-4-7-23(31)34-28(15)35-29(43)21-10-30(3)11-22(30)38(21)25(40)14-37-20-6-5-17(8-19(20)27(36-37)16(2)39)18-12-32-24(33-13-18)9-26(41)42/h4-8,12-13,21-22H,9-11,14H2,1-3H3,(H,41,42)(H,34,35,43)/t21-,22+,30-/m0/s1.

What are the key properties of 2-[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]acetic acid?

2-[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]acetic acid has a molecular weight of 646.50 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]acetic acid is sourced from PubChem (CID 135318194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).