ethyl (E)-5-[4-(2-amino-5-fluorophenyl)-6-[1-[(2-methylpropan-2-yl)oxy]-1-oxopent-4-en-2-yl]-2-pyridinyl]-2-[4-fluoro-2-[2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopent-4-en-2-yl]-4-pyridinyl]anilino]pent-4-enoate

C47H54F2N4O6 — CID 138751809

IUPACethyl (E)-5-[4-(2-amino-5-fluorophenyl)-6-[1-[(2-methylpropan-2-yl)oxy]-1-oxopent-4-en-2-yl]-2-pyridinyl]-2-[4-fluoro-2-[2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopent-4-en-2-yl]-4-pyridinyl]anilino]pent-4-enoate
SMILESC=CCC(C(=O)OC(C)(C)C)c1cc(-c2cc(F)ccc2NC(C/C=C/c2cc(-c3cc(F)ccc3N)cc(C(CC=C)C(=O)OC(C)(C)C)n2)C(=O)OCC)ccn1
InChIInChI=1S/C47H54F2N4O6/c1-10-14-34(43(54)58-46(4,5)6)41-25-29(22-23-51-41)37-28-32(49)19-21-39(37)53-40(45(56)57-12-3)17-13-16-33-24-30(36-27-31(48)18-20-38(36)50)26-42(52-33)35(15-11-2)44(55)59-47(7,8)9/h10-11,13,16,18-28,34-35,40,53H,1-2,12,14-15,17,50H2,3-9H3/b16-13+
InChIKeyMJWAEUQHRFUHQU-DTQAZKPQSA-N
MW808.97 g/mol
LogP10.12
Rot. Bonds17

About ethyl (E)-5-[4-(2-amino-5-fluorophenyl)-6-[1-[(2-methylpropan-2-yl)oxy]-1-oxopent-4-en-2-yl]-2-pyridinyl]-2-[4-fluoro-2-[2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopent-4-en-2-yl]-4-pyridinyl]anilino]pent-4-enoate

ethyl (E)-5-[4-(2-amino-5-fluorophenyl)-6-[1-[(2-methylpropan-2-yl)oxy]-1-oxopent-4-en-2-yl]-2-pyridinyl]-2-[4-fluoro-2-[2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopent-4-en-2-yl]-4-pyridinyl]anilino]pent-4-enoate (PubChem CID 138751809) has the molecular formula C47H54F2N4O6 and a molecular weight of 808.97 g/mol. Its IUPAC name is ethyl (E)-5-[4-(2-amino-5-fluorophenyl)-6-[1-[(2-methylpropan-2-yl)oxy]-1-oxopent-4-en-2-yl]-2-pyridinyl]-2-[4-fluoro-2-[2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopent-4-en-2-yl]-4-pyridinyl]anilino]pent-4-enoate.

Molecular Properties

Compound Nameethyl (E)-5-[4-(2-amino-5-fluorophenyl)-6-[1-[(2-methylpropan-2-yl)oxy]-1-oxopent-4-en-2-yl]-2-pyridinyl]-2-[4-fluoro-2-[2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopent-4-en-2-yl]-4-pyridinyl]anilino]pent-4-enoate
PubChem CID138751809
Molecular FormulaC47H54F2N4O6
Molecular Weight808.97 g/mol
Exact Mass808.40
IUPAC Nameethyl (E)-5-[4-(2-amino-5-fluorophenyl)-6-[1-[(2-methylpropan-2-yl)oxy]-1-oxopent-4-en-2-yl]-2-pyridinyl]-2-[4-fluoro-2-[2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopent-4-en-2-yl]-4-pyridinyl]anilino]pent-4-enoate
SMILESC=CCC(C(=O)OC(C)(C)C)c1cc(-c2cc(F)ccc2NC(C/C=C/c2cc(-c3cc(F)ccc3N)cc(C(CC=C)C(=O)OC(C)(C)C)n2)C(=O)OCC)ccn1
InChIInChI=1S/C47H54F2N4O6/c1-10-14-34(43(54)58-46(4,5)6)41-25-29(22-23-51-41)37-28-32(49)19-21-39(37)53-40(45(56)57-12-3)17-13-16-33-24-30(36-27-31(48)18-20-38(36)50)26-42(52-33)35(15-11-2)44(55)59-47(7,8)9/h10-11,13,16,18-28,34-35,40,53H,1-2,12,14-15,17,50H2,3-9H3/b16-13+
InChIKeyMJWAEUQHRFUHQU-DTQAZKPQSA-N
XLogP10.12
TPSA142.73 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.97
LogP ≤ 510.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl (E)-5-[4-(2-amino-5-fluorophenyl)-6-[1-[(2-methylpropan-2-yl)oxy]-1-oxopent-4-en-2-yl]-2-pyridinyl]-2-[4-fluoro-2-[2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopent-4-en-2-yl]-4-pyridinyl]anilino]pent-4-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-5-[4-(2-amino-5-fluorophenyl)-6-[1-[(2-methylpropan-2-yl)oxy]-1-oxopent-4-en-2-yl]-2-pyridinyl]-2-[4-fluoro-2-[2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopent-4-en-2-yl]-4-pyridinyl]anilino]pent-4-enoate?
The IUPAC name of ethyl (E)-5-[4-(2-amino-5-fluorophenyl)-6-[1-[(2-methylpropan-2-yl)oxy]-1-oxopent-4-en-2-yl]-2-pyridinyl]-2-[4-fluoro-2-[2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopent-4-en-2-yl]-4-pyridinyl]anilino]pent-4-enoate (CID 138751809) is ethyl (E)-5-[4-(2-amino-5-fluorophenyl)-6-[1-[(2-methylpropan-2-yl)oxy]-1-oxopent-4-en-2-yl]-2-pyridinyl]-2-[4-fluoro-2-[2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopent-4-en-2-yl]-4-pyridinyl]anilino]pent-4-enoate.
What is the SMILES notation for ethyl (E)-5-[4-(2-amino-5-fluorophenyl)-6-[1-[(2-methylpropan-2-yl)oxy]-1-oxopent-4-en-2-yl]-2-pyridinyl]-2-[4-fluoro-2-[2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopent-4-en-2-yl]-4-pyridinyl]anilino]pent-4-enoate?
The canonical SMILES for ethyl (E)-5-[4-(2-amino-5-fluorophenyl)-6-[1-[(2-methylpropan-2-yl)oxy]-1-oxopent-4-en-2-yl]-2-pyridinyl]-2-[4-fluoro-2-[2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopent-4-en-2-yl]-4-pyridinyl]anilino]pent-4-enoate is C=CCC(C(=O)OC(C)(C)C)c1cc(-c2cc(F)ccc2NC(C/C=C/c2cc(-c3cc(F)ccc3N)cc(C(CC=C)C(=O)OC(C)(C)C)n2)C(=O)OCC)ccn1.
What is the InChIKey of ethyl (E)-5-[4-(2-amino-5-fluorophenyl)-6-[1-[(2-methylpropan-2-yl)oxy]-1-oxopent-4-en-2-yl]-2-pyridinyl]-2-[4-fluoro-2-[2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopent-4-en-2-yl]-4-pyridinyl]anilino]pent-4-enoate?
The InChIKey is MJWAEUQHRFUHQU-DTQAZKPQSA-N. The full InChI is InChI=1S/C47H54F2N4O6/c1-10-14-34(43(54)58-46(4,5)6)41-25-29(22-23-51-41)37-28-32(49)19-21-39(37)53-40(45(56)57-12-3)17-13-16-33-24-30(36-27-31(48)18-20-38(36)50)26-42(52-33)35(15-11-2)44(55)59-47(7,8)9/h10-11,13,16,18-28,34-35,40,53H,1-2,12,14-15,17,50H2,3-9H3/b16-13+.
What are the key properties of ethyl (E)-5-[4-(2-amino-5-fluorophenyl)-6-[1-[(2-methylpropan-2-yl)oxy]-1-oxopent-4-en-2-yl]-2-pyridinyl]-2-[4-fluoro-2-[2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopent-4-en-2-yl]-4-pyridinyl]anilino]pent-4-enoate?
ethyl (E)-5-[4-(2-amino-5-fluorophenyl)-6-[1-[(2-methylpropan-2-yl)oxy]-1-oxopent-4-en-2-yl]-2-pyridinyl]-2-[4-fluoro-2-[2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopent-4-en-2-yl]-4-pyridinyl]anilino]pent-4-enoate has a molecular weight of 808.97 g/mol, XLogP of 10.12, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5-[4-(2-amino-5-fluorophenyl)-6-[1-[(2-methylpropan-2-yl)oxy]-1-oxopent-4-en-2-yl]-2-pyridinyl]-2-[4-fluoro-2-[2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopent-4-en-2-yl]-4-pyridinyl]anilino]pent-4-enoate is sourced from PubChem (CID 138751809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).