methyl 3-[4-[(2-bromo-3-fluoro-4-pyridinyl)carbamoyl]-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]propanoate

C21H23BrF3N5O3 — CID 167612310

About methyl 3-[4-[(2-bromo-3-fluoro-4-pyridinyl)carbamoyl]-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]propanoate

methyl 3-[4-[(2-bromo-3-fluoro-4-pyridinyl)carbamoyl]-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]propanoate (PubChem CID 167612310) has the molecular formula C21H23BrF3N5O3 and a molecular weight of 530.35 g/mol. Its IUPAC name is methyl 3-[4-[(2-bromo-3-fluoro-4-pyridinyl)carbamoyl]-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[4-[(2-bromo-3-fluoro-4-pyridinyl)carbamoyl]-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]propanoate
• PubChem CID: 167612310
• Molecular Formula: C21H23BrF3N5O3
• Molecular Weight: 530.35 g/mol
• Exact Mass: 529.09
• IUPAC Name: methyl 3-[4-[(2-bromo-3-fluoro-4-pyridinyl)carbamoyl]-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]propanoate
• SMILES: COC(=O)CCC1CCC(F)(F)c2c3c(nn2C1)CCN(C(=O)Nc1ccnc(Br)c1F)C3
• InChI: InChI=1S/C21H23BrF3N5O3/c1-33-16(31)3-2-12-4-7-21(24,25)18-13-11-29(9-6-14(13)28-30(18)10-12)20(32)27-15-5-8-26-19(22)17(15)23/h5,8,12H,2-4,6-7,9-11H2,1H3,(H,26,27,32)
• InChIKey: LFQVHGJECNAYGH-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.35
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(2-bromo-3-fluoro-4-pyridinyl)carbamoyl]-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]propanoate?

The IUPAC name of methyl 3-[4-[(2-bromo-3-fluoro-4-pyridinyl)carbamoyl]-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]propanoate (CID 167612310) is methyl 3-[4-[(2-bromo-3-fluoro-4-pyridinyl)carbamoyl]-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]propanoate.

What is the SMILES notation for methyl 3-[4-[(2-bromo-3-fluoro-4-pyridinyl)carbamoyl]-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]propanoate?

The canonical SMILES for methyl 3-[4-[(2-bromo-3-fluoro-4-pyridinyl)carbamoyl]-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]propanoate is COC(=O)CCC1CCC(F)(F)c2c3c(nn2C1)CCN(C(=O)Nc1ccnc(Br)c1F)C3.

What is the InChIKey of methyl 3-[4-[(2-bromo-3-fluoro-4-pyridinyl)carbamoyl]-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]propanoate?

The InChIKey is LFQVHGJECNAYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrF3N5O3/c1-33-16(31)3-2-12-4-7-21(24,25)18-13-11-29(9-6-14(13)28-30(18)10-12)20(32)27-15-5-8-26-19(22)17(15)23/h5,8,12H,2-4,6-7,9-11H2,1H3,(H,26,27,32).

What are the key properties of methyl 3-[4-[(2-bromo-3-fluoro-4-pyridinyl)carbamoyl]-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]propanoate?

methyl 3-[4-[(2-bromo-3-fluoro-4-pyridinyl)carbamoyl]-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]propanoate has a molecular weight of 530.35 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[(2-bromo-3-fluoro-4-pyridinyl)carbamoyl]-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]propanoate is sourced from PubChem (CID 167612310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).