(E,4E)-2-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-(2-cyclobutyloxy-1H-pyridin-4-ylidene)-3-fluorobut-2-enimidamide;2-(3-formamidopropyl)-3-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-4-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pentanamide

C57H76FN11O6 — CID 168903343

About (E,4E)-2-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-(2-cyclobutyloxy-1H-pyridin-4-ylidene)-3-fluorobut-2-enimidamide;2-(3-formamidopropyl)-3-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-4-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pentanamide

(E,4E)-2-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-(2-cyclobutyloxy-1H-pyridin-4-ylidene)-3-fluorobut-2-enimidamide;2-(3-formamidopropyl)-3-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-4-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pentanamide (PubChem CID 168903343) has the molecular formula C57H76FN11O6 and a molecular weight of 1030.30 g/mol. Its IUPAC name is (E,4E)-2-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-(2-cyclobutyloxy-1H-pyridin-4-ylidene)-3-fluorobut-2-enimidamide;2-(3-formamidopropyl)-3-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-4-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pentanamide.

Molecular Properties

• Compound Name: (E,4E)-2-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-(2-cyclobutyloxy-1H-pyridin-4-ylidene)-3-fluorobut-2-enimidamide;2-(3-formamidopropyl)-3-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-4-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pentanamide
• PubChem CID: 168903343
• Molecular Formula: C57H76FN11O6
• Molecular Weight: 1030.30 g/mol
• Exact Mass: 1029.60
• IUPAC Name: (E,4E)-2-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-(2-cyclobutyloxy-1H-pyridin-4-ylidene)-3-fluorobut-2-enimidamide;2-(3-formamidopropyl)-3-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-4-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pentanamide
• SMILES: CC(NC(=O)C(CCCNC=O)C(c1cc(N2CCC(CN3CCC(O)CC3)CC2)no1)C(C)C)c1ccc(-c2ccnn2C)cc1.[H]/N=C(N)/C(/C=C(\N)c1ccccc1O)=C(F)\C=C1/C=CNC(OC2CCC2)=C1
• InChI: InChI=1S/C36H53N7O4.C21H23FN4O2/c1-25(2)35(33-22-34(40-47-33)43-20-12-27(13-21-43)23-42-18-14-30(45)15-19-42)31(6-5-16-37-24-44)36(46)39-26(3)28-7-9-29(10-8-28)32-11-17-38-41(32)4;22-17(10-13-8-9-26-20(11-13)28-14-4-3-5-14)16(21(24)25)12-18(23)15-6-1-2-7-19(15)27/h7-11,17,22,24-27,30-31,35,45H,5-6,12-16,18-21,23H2,1-4H3,(H,37,44)(H,39,46);1-2,6-12,14,26-27H,3-5,23H2,(H3,24,25)/b;13-10+,17-16+,18-12-
• InChIKey: NNSAPIRSGZLGFZ-WVZQFQQJSA-N
• XLogP: 7.81
• TPSA: 246.14 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1030.30
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E,4E)-2-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-(2-cyclobutyloxy-1H-pyridin-4-ylidene)-3-fluorobut-2-enimidamide;2-(3-formamidopropyl)-3-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-4-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pentanamide?

The IUPAC name of (E,4E)-2-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-(2-cyclobutyloxy-1H-pyridin-4-ylidene)-3-fluorobut-2-enimidamide;2-(3-formamidopropyl)-3-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-4-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pentanamide (CID 168903343) is (E,4E)-2-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-(2-cyclobutyloxy-1H-pyridin-4-ylidene)-3-fluorobut-2-enimidamide;2-(3-formamidopropyl)-3-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-4-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pentanamide.

What is the SMILES notation for (E,4E)-2-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-(2-cyclobutyloxy-1H-pyridin-4-ylidene)-3-fluorobut-2-enimidamide;2-(3-formamidopropyl)-3-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-4-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pentanamide?

The canonical SMILES for (E,4E)-2-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-(2-cyclobutyloxy-1H-pyridin-4-ylidene)-3-fluorobut-2-enimidamide;2-(3-formamidopropyl)-3-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-4-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pentanamide is CC(NC(=O)C(CCCNC=O)C(c1cc(N2CCC(CN3CCC(O)CC3)CC2)no1)C(C)C)c1ccc(-c2ccnn2C)cc1.[H]/N=C(N)/C(/C=C(\N)c1ccccc1O)=C(F)\C=C1/C=CNC(OC2CCC2)=C1.

What is the InChIKey of (E,4E)-2-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-(2-cyclobutyloxy-1H-pyridin-4-ylidene)-3-fluorobut-2-enimidamide;2-(3-formamidopropyl)-3-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-4-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pentanamide?

The InChIKey is NNSAPIRSGZLGFZ-WVZQFQQJSA-N. The full InChI is InChI=1S/C36H53N7O4.C21H23FN4O2/c1-25(2)35(33-22-34(40-47-33)43-20-12-27(13-21-43)23-42-18-14-30(45)15-19-42)31(6-5-16-37-24-44)36(46)39-26(3)28-7-9-29(10-8-28)32-11-17-38-41(32)4;22-17(10-13-8-9-26-20(11-13)28-14-4-3-5-14)16(21(24)25)12-18(23)15-6-1-2-7-19(15)27/h7-11,17,22,24-27,30-31,35,45H,5-6,12-16,18-21,23H2,1-4H3,(H,37,44)(H,39,46);1-2,6-12,14,26-27H,3-5,23H2,(H3,24,25)/b;13-10+,17-16+,18-12-.

What are the key properties of (E,4E)-2-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-(2-cyclobutyloxy-1H-pyridin-4-ylidene)-3-fluorobut-2-enimidamide;2-(3-formamidopropyl)-3-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-4-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pentanamide?

(E,4E)-2-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-(2-cyclobutyloxy-1H-pyridin-4-ylidene)-3-fluorobut-2-enimidamide;2-(3-formamidopropyl)-3-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-4-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pentanamide has a molecular weight of 1030.30 g/mol, XLogP of 7.81, 21 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (E,4E)-2-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-(2-cyclobutyloxy-1H-pyridin-4-ylidene)-3-fluorobut-2-enimidamide;2-(3-formamidopropyl)-3-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-4-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pentanamide is sourced from PubChem (CID 168903343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).