1-[5-[3-acetyl-1-[2-[2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]-3-pyridinyl]cyclopropane-1-carboxylic acid

C32H31BrN6O5 — CID 171817460

About 1-[5-[3-acetyl-1-[2-[2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]-3-pyridinyl]cyclopropane-1-carboxylic acid

1-[5-[3-acetyl-1-[2-[2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]-3-pyridinyl]cyclopropane-1-carboxylic acid (PubChem CID 171817460) has the molecular formula C32H31BrN6O5 and a molecular weight of 659.54 g/mol. Its IUPAC name is 1-[5-[3-acetyl-1-[2-[2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]-3-pyridinyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[5-[3-acetyl-1-[2-[2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]-3-pyridinyl]cyclopropane-1-carboxylic acid
• PubChem CID: 171817460
• Molecular Formula: C32H31BrN6O5
• Molecular Weight: 659.54 g/mol
• Exact Mass: 658.15
• IUPAC Name: 1-[5-[3-acetyl-1-[2-[2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]-3-pyridinyl]cyclopropane-1-carboxylic acid
• SMILES: CC(=O)c1nn(CC(=O)N2CC(C)CC2C(=O)Nc2nc(Br)ccc2C)c2ccc(-c3cncc(C4(C(=O)O)CC4)c3)cc12
• InChI: InChI=1S/C32H31BrN6O5/c1-17-10-25(30(42)36-29-18(2)4-7-26(33)35-29)38(15-17)27(41)16-39-24-6-5-20(12-23(24)28(37-39)19(3)40)21-11-22(14-34-13-21)32(8-9-32)31(43)44/h4-7,11-14,17,25H,8-10,15-16H2,1-3H3,(H,43,44)(H,35,36,42)
• InChIKey: LLVYHKIRJLXYMZ-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 147.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.54
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-acetyl-1-[2-[2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]-3-pyridinyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[5-[3-acetyl-1-[2-[2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]-3-pyridinyl]cyclopropane-1-carboxylic acid (CID 171817460) is 1-[5-[3-acetyl-1-[2-[2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]-3-pyridinyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[5-[3-acetyl-1-[2-[2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]-3-pyridinyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[5-[3-acetyl-1-[2-[2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]-3-pyridinyl]cyclopropane-1-carboxylic acid is CC(=O)c1nn(CC(=O)N2CC(C)CC2C(=O)Nc2nc(Br)ccc2C)c2ccc(-c3cncc(C4(C(=O)O)CC4)c3)cc12.

What is the InChIKey of 1-[5-[3-acetyl-1-[2-[2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]-3-pyridinyl]cyclopropane-1-carboxylic acid?

The InChIKey is LLVYHKIRJLXYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31BrN6O5/c1-17-10-25(30(42)36-29-18(2)4-7-26(33)35-29)38(15-17)27(41)16-39-24-6-5-20(12-23(24)28(37-39)19(3)40)21-11-22(14-34-13-21)32(8-9-32)31(43)44/h4-7,11-14,17,25H,8-10,15-16H2,1-3H3,(H,43,44)(H,35,36,42).

What are the key properties of 1-[5-[3-acetyl-1-[2-[2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]-3-pyridinyl]cyclopropane-1-carboxylic acid?

1-[5-[3-acetyl-1-[2-[2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]-3-pyridinyl]cyclopropane-1-carboxylic acid has a molecular weight of 659.54 g/mol, XLogP of 4.76, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[3-acetyl-1-[2-[2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]-3-pyridinyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 171817460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).