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

C31H30BrFN6O5 — CID 169052599

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

ethyl 2-[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]pyrimidin-2-yl]acetate (PubChem CID 169052599) has the molecular formula C31H30BrFN6O5 and a molecular weight of 665.52 g/mol. Its IUPAC name is ethyl 2-[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]pyrimidin-2-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]pyrimidin-2-yl]acetate
• PubChem CID: 169052599
• Molecular Formula: C31H30BrFN6O5
• Molecular Weight: 665.52 g/mol
• Exact Mass: 664.14
• IUPAC Name: ethyl 2-[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]pyrimidin-2-yl]acetate
• SMILES: CCOC(=O)Cc1ncc(-c2ccc3c(c2)c(C(C)=O)cn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2nc(Br)ccc2C)cn1
• InChI: InChI=1S/C31H30BrFN6O5/c1-4-44-29(42)11-27-34-12-20(13-35-27)19-6-7-24-22(9-19)23(18(3)40)15-38(24)16-28(41)39-14-21(33)10-25(39)31(43)37-30-17(2)5-8-26(32)36-30/h5-9,12-13,15,21,25H,4,10-11,14,16H2,1-3H3,(H,36,37,43)/t21-,25+/m1/s1
• InChIKey: JBOVEPZNSJQACV-BWKNWUBXSA-N
• XLogP: 4.45
• TPSA: 136.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.52
LogP ≤ 5	4.45
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 ethyl 2-[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]pyrimidin-2-yl]acetate?

The IUPAC name of ethyl 2-[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]pyrimidin-2-yl]acetate (CID 169052599) is ethyl 2-[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]pyrimidin-2-yl]acetate.

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

The canonical SMILES for ethyl 2-[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]pyrimidin-2-yl]acetate is CCOC(=O)Cc1ncc(-c2ccc3c(c2)c(C(C)=O)cn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2nc(Br)ccc2C)cn1.

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

The InChIKey is JBOVEPZNSJQACV-BWKNWUBXSA-N. The full InChI is InChI=1S/C31H30BrFN6O5/c1-4-44-29(42)11-27-34-12-20(13-35-27)19-6-7-24-22(9-19)23(18(3)40)15-38(24)16-28(41)39-14-21(33)10-25(39)31(43)37-30-17(2)5-8-26(32)36-30/h5-9,12-13,15,21,25H,4,10-11,14,16H2,1-3H3,(H,36,37,43)/t21-,25+/m1/s1.

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

ethyl 2-[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]pyrimidin-2-yl]acetate has a molecular weight of 665.52 g/mol, XLogP of 4.45, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]pyrimidin-2-yl]acetate is sourced from PubChem (CID 169052599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).