[2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenoxy]methyl (2S,3S)-2-amino-3-methylpentanoate

C25H30BrFN4O5 — CID 68764456

About [2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenoxy]methyl (2S,3S)-2-amino-3-methylpentanoate

[2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenoxy]methyl (2S,3S)-2-amino-3-methylpentanoate (PubChem CID 68764456) has the molecular formula C25H30BrFN4O5 and a molecular weight of 565.44 g/mol. Its IUPAC name is [2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenoxy]methyl (2S,3S)-2-amino-3-methylpentanoate.

Molecular Properties

• Compound Name: [2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenoxy]methyl (2S,3S)-2-amino-3-methylpentanoate
• PubChem CID: 68764456
• Molecular Formula: C25H30BrFN4O5
• Molecular Weight: 565.44 g/mol
• Exact Mass: 564.14
• IUPAC Name: [2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenoxy]methyl (2S,3S)-2-amino-3-methylpentanoate
• SMILES: CCC(=O)c1ccc(F)c(C2CC2NC(=O)Nc2ccc(Br)cn2)c1OCOC(=O)[C@@H](N)[C@@H](C)CC
• InChI: InChI=1S/C25H30BrFN4O5/c1-4-13(3)22(28)24(33)36-12-35-23-15(19(32)5-2)7-8-17(27)21(23)16-10-18(16)30-25(34)31-20-9-6-14(26)11-29-20/h6-9,11,13,16,18,22H,4-5,10,12,28H2,1-3H3,(H2,29,30,31,34)/t13-,16?,18?,22-/m0/s1
• InChIKey: ACBPCRXDNWKYGP-LATAQJILSA-N
• XLogP: 4.51
• TPSA: 132.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.44
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenoxy]methyl (2S,3S)-2-amino-3-methylpentanoate?

The IUPAC name of [2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenoxy]methyl (2S,3S)-2-amino-3-methylpentanoate (CID 68764456) is [2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenoxy]methyl (2S,3S)-2-amino-3-methylpentanoate.

What is the SMILES notation for [2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenoxy]methyl (2S,3S)-2-amino-3-methylpentanoate?

The canonical SMILES for [2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenoxy]methyl (2S,3S)-2-amino-3-methylpentanoate is CCC(=O)c1ccc(F)c(C2CC2NC(=O)Nc2ccc(Br)cn2)c1OCOC(=O)[C@@H](N)[C@@H](C)CC.

What is the InChIKey of [2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenoxy]methyl (2S,3S)-2-amino-3-methylpentanoate?

The InChIKey is ACBPCRXDNWKYGP-LATAQJILSA-N. The full InChI is InChI=1S/C25H30BrFN4O5/c1-4-13(3)22(28)24(33)36-12-35-23-15(19(32)5-2)7-8-17(27)21(23)16-10-18(16)30-25(34)31-20-9-6-14(26)11-29-20/h6-9,11,13,16,18,22H,4-5,10,12,28H2,1-3H3,(H2,29,30,31,34)/t13-,16?,18?,22-/m0/s1.

What are the key properties of [2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenoxy]methyl (2S,3S)-2-amino-3-methylpentanoate?

[2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenoxy]methyl (2S,3S)-2-amino-3-methylpentanoate has a molecular weight of 565.44 g/mol, XLogP of 4.51, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenoxy]methyl (2S,3S)-2-amino-3-methylpentanoate is sourced from PubChem (CID 68764456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).