1-(but-3-en-2-ylamino)-2-N-[(2,4-difluorophenyl)methyl]-2-N-[(2S)-1-hydroxybut-3-en-2-yl]-4-oxo-3-phenylmethoxypyridine-2,5-dicarboxamide

C29H30F2N4O5 — CID 175462116

About 1-(but-3-en-2-ylamino)-2-N-[(2,4-difluorophenyl)methyl]-2-N-[(2S)-1-hydroxybut-3-en-2-yl]-4-oxo-3-phenylmethoxypyridine-2,5-dicarboxamide

1-(but-3-en-2-ylamino)-2-N-[(2,4-difluorophenyl)methyl]-2-N-[(2S)-1-hydroxybut-3-en-2-yl]-4-oxo-3-phenylmethoxypyridine-2,5-dicarboxamide (PubChem CID 175462116) has the molecular formula C29H30F2N4O5 and a molecular weight of 552.58 g/mol. Its IUPAC name is 1-(but-3-en-2-ylamino)-2-N-[(2,4-difluorophenyl)methyl]-2-N-[(2S)-1-hydroxybut-3-en-2-yl]-4-oxo-3-phenylmethoxypyridine-2,5-dicarboxamide.

Molecular Properties

• Compound Name: 1-(but-3-en-2-ylamino)-2-N-[(2,4-difluorophenyl)methyl]-2-N-[(2S)-1-hydroxybut-3-en-2-yl]-4-oxo-3-phenylmethoxypyridine-2,5-dicarboxamide
• PubChem CID: 175462116
• Molecular Formula: C29H30F2N4O5
• Molecular Weight: 552.58 g/mol
• Exact Mass: 552.22
• IUPAC Name: 1-(but-3-en-2-ylamino)-2-N-[(2,4-difluorophenyl)methyl]-2-N-[(2S)-1-hydroxybut-3-en-2-yl]-4-oxo-3-phenylmethoxypyridine-2,5-dicarboxamide
• SMILES: C=CC(C)Nn1cc(C(N)=O)c(=O)c(OCc2ccccc2)c1C(=O)N(Cc1ccc(F)cc1F)[C@@H](C=C)CO
• InChI: InChI=1S/C29H30F2N4O5/c1-4-18(3)33-35-15-23(28(32)38)26(37)27(40-17-19-9-7-6-8-10-19)25(35)29(39)34(22(5-2)16-36)14-20-11-12-21(30)13-24(20)31/h4-13,15,18,22,33,36H,1-2,14,16-17H2,3H3,(H2,32,38)/t18?,22-/m0/s1
• InChIKey: VACGVJXPLPMOMJ-YSYXNDDBSA-N
• XLogP: 3.11
• TPSA: 126.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.58
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(but-3-en-2-ylamino)-2-N-[(2,4-difluorophenyl)methyl]-2-N-[(2S)-1-hydroxybut-3-en-2-yl]-4-oxo-3-phenylmethoxypyridine-2,5-dicarboxamide?

The IUPAC name of 1-(but-3-en-2-ylamino)-2-N-[(2,4-difluorophenyl)methyl]-2-N-[(2S)-1-hydroxybut-3-en-2-yl]-4-oxo-3-phenylmethoxypyridine-2,5-dicarboxamide (CID 175462116) is 1-(but-3-en-2-ylamino)-2-N-[(2,4-difluorophenyl)methyl]-2-N-[(2S)-1-hydroxybut-3-en-2-yl]-4-oxo-3-phenylmethoxypyridine-2,5-dicarboxamide.

What is the SMILES notation for 1-(but-3-en-2-ylamino)-2-N-[(2,4-difluorophenyl)methyl]-2-N-[(2S)-1-hydroxybut-3-en-2-yl]-4-oxo-3-phenylmethoxypyridine-2,5-dicarboxamide?

The canonical SMILES for 1-(but-3-en-2-ylamino)-2-N-[(2,4-difluorophenyl)methyl]-2-N-[(2S)-1-hydroxybut-3-en-2-yl]-4-oxo-3-phenylmethoxypyridine-2,5-dicarboxamide is C=CC(C)Nn1cc(C(N)=O)c(=O)c(OCc2ccccc2)c1C(=O)N(Cc1ccc(F)cc1F)[C@@H](C=C)CO.

What is the InChIKey of 1-(but-3-en-2-ylamino)-2-N-[(2,4-difluorophenyl)methyl]-2-N-[(2S)-1-hydroxybut-3-en-2-yl]-4-oxo-3-phenylmethoxypyridine-2,5-dicarboxamide?

The InChIKey is VACGVJXPLPMOMJ-YSYXNDDBSA-N. The full InChI is InChI=1S/C29H30F2N4O5/c1-4-18(3)33-35-15-23(28(32)38)26(37)27(40-17-19-9-7-6-8-10-19)25(35)29(39)34(22(5-2)16-36)14-20-11-12-21(30)13-24(20)31/h4-13,15,18,22,33,36H,1-2,14,16-17H2,3H3,(H2,32,38)/t18?,22-/m0/s1.

What are the key properties of 1-(but-3-en-2-ylamino)-2-N-[(2,4-difluorophenyl)methyl]-2-N-[(2S)-1-hydroxybut-3-en-2-yl]-4-oxo-3-phenylmethoxypyridine-2,5-dicarboxamide?

1-(but-3-en-2-ylamino)-2-N-[(2,4-difluorophenyl)methyl]-2-N-[(2S)-1-hydroxybut-3-en-2-yl]-4-oxo-3-phenylmethoxypyridine-2,5-dicarboxamide has a molecular weight of 552.58 g/mol, XLogP of 3.11, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(but-3-en-2-ylamino)-2-N-[(2,4-difluorophenyl)methyl]-2-N-[(2S)-1-hydroxybut-3-en-2-yl]-4-oxo-3-phenylmethoxypyridine-2,5-dicarboxamide is sourced from PubChem (CID 175462116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).