ethyl (2S)-2-[[[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]methyl-[(1-ethoxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate

C25H34Cl2FN4O7P — CID 143339841

IUPACethyl (2S)-2-[[[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]methyl-[(1-ethoxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate
SMILESCCOC(=O)C(C)NP(=O)(CNc1nc(F)c(Cl)c(Oc2ccc(O)c(C(C)C)c2)c1Cl)N[C@@H](C)C(=O)OCC
InChIInChI=1S/C25H34Cl2FN4O7P/c1-7-37-24(34)14(5)31-40(36,32-15(6)25(35)38-8-2)12-29-23-20(27)21(19(26)22(28)30-23)39-16-9-10-18(33)17(11-16)13(3)4/h9-11,13-15,33H,7-8,12H2,1-6H3,(H,29,30)(H2,31,32,36)/t14-,15?,40?/m0/s1
InChIKeyOYECPRRWWITUEX-RBYWLQGGSA-N
MW623.45 g/mol
LogP5.79
Rot. Bonds14

About ethyl (2S)-2-[[[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]methyl-[(1-ethoxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate

ethyl (2S)-2-[[[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]methyl-[(1-ethoxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate (PubChem CID 143339841) has the molecular formula C25H34Cl2FN4O7P and a molecular weight of 623.45 g/mol. Its IUPAC name is ethyl (2S)-2-[[[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]methyl-[(1-ethoxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]methyl-[(1-ethoxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate
PubChem CID143339841
Molecular FormulaC25H34Cl2FN4O7P
Molecular Weight623.45 g/mol
Exact Mass622.15
IUPAC Nameethyl (2S)-2-[[[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]methyl-[(1-ethoxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate
SMILESCCOC(=O)C(C)NP(=O)(CNc1nc(F)c(Cl)c(Oc2ccc(O)c(C(C)C)c2)c1Cl)N[C@@H](C)C(=O)OCC
InChIInChI=1S/C25H34Cl2FN4O7P/c1-7-37-24(34)14(5)31-40(36,32-15(6)25(35)38-8-2)12-29-23-20(27)21(19(26)22(28)30-23)39-16-9-10-18(33)17(11-16)13(3)4/h9-11,13-15,33H,7-8,12H2,1-6H3,(H,29,30)(H2,31,32,36)/t14-,15?,40?/m0/s1
InChIKeyOYECPRRWWITUEX-RBYWLQGGSA-N
XLogP5.79
TPSA148.11 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.45
LogP ≤ 55.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl (2S)-2-[[[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]methyl-[(1-ethoxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]methyl-[(1-ethoxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate?
The IUPAC name of ethyl (2S)-2-[[[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]methyl-[(1-ethoxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate (CID 143339841) is ethyl (2S)-2-[[[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]methyl-[(1-ethoxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[[[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]methyl-[(1-ethoxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate?
The canonical SMILES for ethyl (2S)-2-[[[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]methyl-[(1-ethoxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate is CCOC(=O)C(C)NP(=O)(CNc1nc(F)c(Cl)c(Oc2ccc(O)c(C(C)C)c2)c1Cl)N[C@@H](C)C(=O)OCC.
What is the InChIKey of ethyl (2S)-2-[[[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]methyl-[(1-ethoxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate?
The InChIKey is OYECPRRWWITUEX-RBYWLQGGSA-N. The full InChI is InChI=1S/C25H34Cl2FN4O7P/c1-7-37-24(34)14(5)31-40(36,32-15(6)25(35)38-8-2)12-29-23-20(27)21(19(26)22(28)30-23)39-16-9-10-18(33)17(11-16)13(3)4/h9-11,13-15,33H,7-8,12H2,1-6H3,(H,29,30)(H2,31,32,36)/t14-,15?,40?/m0/s1.
What are the key properties of ethyl (2S)-2-[[[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]methyl-[(1-ethoxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate?
ethyl (2S)-2-[[[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]methyl-[(1-ethoxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate has a molecular weight of 623.45 g/mol, XLogP of 5.79, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]methyl-[(1-ethoxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate is sourced from PubChem (CID 143339841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).