(2E,4E)-5-[1-[(E)-4-[4-(4-amino-3-fluoro-2-oxo-1-pyridinyl)-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-2-ethenyl-N,N-dimethylhexa-2,4-dienamide;ethane

C33H44FN5O2 — CID 177353464

About (2E,4E)-5-[1-[(E)-4-[4-(4-amino-3-fluoro-2-oxo-1-pyridinyl)-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-2-ethenyl-N,N-dimethylhexa-2,4-dienamide;ethane

(2E,4E)-5-[1-[(E)-4-[4-(4-amino-3-fluoro-2-oxo-1-pyridinyl)-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-2-ethenyl-N,N-dimethylhexa-2,4-dienamide;ethane (PubChem CID 177353464) has the molecular formula C33H44FN5O2 and a molecular weight of 561.75 g/mol. Its IUPAC name is (2E,4E)-5-[1-[(E)-4-[4-(4-amino-3-fluoro-2-oxo-1-pyridinyl)-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-2-ethenyl-N,N-dimethylhexa-2,4-dienamide;ethane.

Molecular Properties

• Compound Name: (2E,4E)-5-[1-[(E)-4-[4-(4-amino-3-fluoro-2-oxo-1-pyridinyl)-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-2-ethenyl-N,N-dimethylhexa-2,4-dienamide;ethane
• PubChem CID: 177353464
• Molecular Formula: C33H44FN5O2
• Molecular Weight: 561.75 g/mol
• Exact Mass: 561.35
• IUPAC Name: (2E,4E)-5-[1-[(E)-4-[4-(4-amino-3-fluoro-2-oxo-1-pyridinyl)-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-2-ethenyl-N,N-dimethylhexa-2,4-dienamide;ethane
• SMILES: C=C/C(=C\C=C(/C)C1=CCN(C(C)/C(C)=C/c2c(-n3ccc(N)c(F)c3=O)ccnc2C)CC1)C(=O)N(C)C.CC
• InChI: InChI=1S/C31H38FN5O2.C2H6/c1-8-24(30(38)35(6)7)10-9-20(2)25-12-16-36(17-13-25)23(5)21(3)19-26-22(4)34-15-11-28(26)37-18-14-27(33)29(32)31(37)39;1-2/h8-12,14-15,18-19,23H,1,13,16-17,33H2,2-7H3;1-2H3/b20-9+,21-19+,24-10+
• InChIKey: PNAVQGPEHSBUOU-GTIFJCLZSA-N
• XLogP: 5.86
• TPSA: 84.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.75
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-[1-[(E)-4-[4-(4-amino-3-fluoro-2-oxo-1-pyridinyl)-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-2-ethenyl-N,N-dimethylhexa-2,4-dienamide;ethane?

The IUPAC name of (2E,4E)-5-[1-[(E)-4-[4-(4-amino-3-fluoro-2-oxo-1-pyridinyl)-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-2-ethenyl-N,N-dimethylhexa-2,4-dienamide;ethane (CID 177353464) is (2E,4E)-5-[1-[(E)-4-[4-(4-amino-3-fluoro-2-oxo-1-pyridinyl)-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-2-ethenyl-N,N-dimethylhexa-2,4-dienamide;ethane.

What is the SMILES notation for (2E,4E)-5-[1-[(E)-4-[4-(4-amino-3-fluoro-2-oxo-1-pyridinyl)-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-2-ethenyl-N,N-dimethylhexa-2,4-dienamide;ethane?

The canonical SMILES for (2E,4E)-5-[1-[(E)-4-[4-(4-amino-3-fluoro-2-oxo-1-pyridinyl)-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-2-ethenyl-N,N-dimethylhexa-2,4-dienamide;ethane is C=C/C(=C\C=C(/C)C1=CCN(C(C)/C(C)=C/c2c(-n3ccc(N)c(F)c3=O)ccnc2C)CC1)C(=O)N(C)C.CC.

What is the InChIKey of (2E,4E)-5-[1-[(E)-4-[4-(4-amino-3-fluoro-2-oxo-1-pyridinyl)-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-2-ethenyl-N,N-dimethylhexa-2,4-dienamide;ethane?

The InChIKey is PNAVQGPEHSBUOU-GTIFJCLZSA-N. The full InChI is InChI=1S/C31H38FN5O2.C2H6/c1-8-24(30(38)35(6)7)10-9-20(2)25-12-16-36(17-13-25)23(5)21(3)19-26-22(4)34-15-11-28(26)37-18-14-27(33)29(32)31(37)39;1-2/h8-12,14-15,18-19,23H,1,13,16-17,33H2,2-7H3;1-2H3/b20-9+,21-19+,24-10+;.

What are the key properties of (2E,4E)-5-[1-[(E)-4-[4-(4-amino-3-fluoro-2-oxo-1-pyridinyl)-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-2-ethenyl-N,N-dimethylhexa-2,4-dienamide;ethane?

(2E,4E)-5-[1-[(E)-4-[4-(4-amino-3-fluoro-2-oxo-1-pyridinyl)-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-2-ethenyl-N,N-dimethylhexa-2,4-dienamide;ethane has a molecular weight of 561.75 g/mol, XLogP of 5.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E)-5-[1-[(E)-4-[4-(4-amino-3-fluoro-2-oxo-1-pyridinyl)-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-2-ethenyl-N,N-dimethylhexa-2,4-dienamide;ethane is sourced from PubChem (CID 177353464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).