methyl 5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]pyrimidine-2-carboxylate

C28H24BrFN6O5 — CID 169052584

About methyl 5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]pyrimidine-2-carboxylate

methyl 5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]pyrimidine-2-carboxylate (PubChem CID 169052584) has the molecular formula C28H24BrFN6O5 and a molecular weight of 623.44 g/mol. Its IUPAC name is methyl 5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]pyrimidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]pyrimidine-2-carboxylate
• PubChem CID: 169052584
• Molecular Formula: C28H24BrFN6O5
• Molecular Weight: 623.44 g/mol
• Exact Mass: 622.10
• IUPAC Name: methyl 5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]pyrimidine-2-carboxylate
• SMILES: COC(=O)c1ncc(-c2ccc3c(c2)c(C(C)=O)cn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)cn1
• InChI: InChI=1S/C28H24BrFN6O5/c1-15(37)20-13-35(21-7-6-16(8-19(20)21)17-10-31-26(32-11-17)28(40)41-2)14-25(38)36-12-18(30)9-22(36)27(39)34-24-5-3-4-23(29)33-24/h3-8,10-11,13,18,22H,9,12,14H2,1-2H3,(H,33,34,39)/t18-,22+/m1/s1
• InChIKey: GRQBWNWWVUFOLV-GCJKJVERSA-N
• XLogP: 3.82
• TPSA: 136.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.44
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
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 methyl 5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]pyrimidine-2-carboxylate?

The IUPAC name of methyl 5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]pyrimidine-2-carboxylate (CID 169052584) is methyl 5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]pyrimidine-2-carboxylate.

What is the SMILES notation for methyl 5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]pyrimidine-2-carboxylate?

The canonical SMILES for methyl 5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]pyrimidine-2-carboxylate is COC(=O)c1ncc(-c2ccc3c(c2)c(C(C)=O)cn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)cn1.

What is the InChIKey of methyl 5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]pyrimidine-2-carboxylate?

The InChIKey is GRQBWNWWVUFOLV-GCJKJVERSA-N. The full InChI is InChI=1S/C28H24BrFN6O5/c1-15(37)20-13-35(21-7-6-16(8-19(20)21)17-10-31-26(32-11-17)28(40)41-2)14-25(38)36-12-18(30)9-22(36)27(39)34-24-5-3-4-23(29)33-24/h3-8,10-11,13,18,22H,9,12,14H2,1-2H3,(H,33,34,39)/t18-,22+/m1/s1.

What are the key properties of methyl 5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]pyrimidine-2-carboxylate?

methyl 5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]pyrimidine-2-carboxylate has a molecular weight of 623.44 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]pyrimidine-2-carboxylate is sourced from PubChem (CID 169052584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).