N-[(1R,3S)-3-[[(E,1S)-3-amino-1-[1-[(2Z)-2-[(2E)-1,3-difluoropenta-2,4-dienylidene]-1,3-dihydropyrrol-4-yl]ethenylamino]-2-fluoroprop-2-enyl]amino]cyclohexyl]-1-ethenylimidazole-4-carboxamide

C26H32F3N7O — CID 118882784

IUPACN-[(1R,3S)-3-[[(E,1S)-3-amino-1-[1-[(2Z)-2-[(2E)-1,3-difluoropenta-2,4-dienylidene]-1,3-dihydropyrrol-4-yl]ethenylamino]-2-fluoroprop-2-enyl]amino]cyclohexyl]-1-ethenylimidazole-4-carboxamide
SMILESC=C/C(F)=C\C(F)=C1/CC(C(=C)N[C@H](N[C@H]2CCC[C@@H](NC(=O)c3cn(C=C)cn3)C2)/C(F)=C\N)=CN1
InChIInChI=1S/C26H32F3N7O/c1-4-18(27)10-21(28)23-9-17(13-31-23)16(3)33-25(22(29)12-30)34-19-7-6-8-20(11-19)35-26(37)24-14-36(5-2)15-32-24/h4-5,10,12-15,19-20,25,31,33-34H,1-3,6-9,11,30H2,(H,35,37)/b18-10+,22-12+,23-21-/t19-,20+,25+/m0/s1
InChIKeyQUEVQHCHGZXFBM-LZHRUQPFSA-N
MW515.58 g/mol
LogP3.91
Rot. Bonds11

About N-[(1R,3S)-3-[[(E,1S)-3-amino-1-[1-[(2Z)-2-[(2E)-1,3-difluoropenta-2,4-dienylidene]-1,3-dihydropyrrol-4-yl]ethenylamino]-2-fluoroprop-2-enyl]amino]cyclohexyl]-1-ethenylimidazole-4-carboxamide

N-[(1R,3S)-3-[[(E,1S)-3-amino-1-[1-[(2Z)-2-[(2E)-1,3-difluoropenta-2,4-dienylidene]-1,3-dihydropyrrol-4-yl]ethenylamino]-2-fluoroprop-2-enyl]amino]cyclohexyl]-1-ethenylimidazole-4-carboxamide (PubChem CID 118882784) has the molecular formula C26H32F3N7O and a molecular weight of 515.58 g/mol. Its IUPAC name is N-[(1R,3S)-3-[[(E,1S)-3-amino-1-[1-[(2Z)-2-[(2E)-1,3-difluoropenta-2,4-dienylidene]-1,3-dihydropyrrol-4-yl]ethenylamino]-2-fluoroprop-2-enyl]amino]cyclohexyl]-1-ethenylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1R,3S)-3-[[(E,1S)-3-amino-1-[1-[(2Z)-2-[(2E)-1,3-difluoropenta-2,4-dienylidene]-1,3-dihydropyrrol-4-yl]ethenylamino]-2-fluoroprop-2-enyl]amino]cyclohexyl]-1-ethenylimidazole-4-carboxamide
PubChem CID118882784
Molecular FormulaC26H32F3N7O
Molecular Weight515.58 g/mol
Exact Mass515.26
IUPAC NameN-[(1R,3S)-3-[[(E,1S)-3-amino-1-[1-[(2Z)-2-[(2E)-1,3-difluoropenta-2,4-dienylidene]-1,3-dihydropyrrol-4-yl]ethenylamino]-2-fluoroprop-2-enyl]amino]cyclohexyl]-1-ethenylimidazole-4-carboxamide
SMILESC=C/C(F)=C\C(F)=C1/CC(C(=C)N[C@H](N[C@H]2CCC[C@@H](NC(=O)c3cn(C=C)cn3)C2)/C(F)=C\N)=CN1
InChIInChI=1S/C26H32F3N7O/c1-4-18(27)10-21(28)23-9-17(13-31-23)16(3)33-25(22(29)12-30)34-19-7-6-8-20(11-19)35-26(37)24-14-36(5-2)15-32-24/h4-5,10,12-15,19-20,25,31,33-34H,1-3,6-9,11,30H2,(H,35,37)/b18-10+,22-12+,23-21-/t19-,20+,25+/m0/s1
InChIKeyQUEVQHCHGZXFBM-LZHRUQPFSA-N
XLogP3.91
TPSA109.03 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.58
LogP ≤ 53.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-[[(E,1S)-3-amino-1-[1-[(2Z)-2-[(2E)-1,3-difluoropenta-2,4-dienylidene]-1,3-dihydropyrrol-4-yl]ethenylamino]-2-fluoroprop-2-enyl]amino]cyclohexyl]-1-ethenylimidazole-4-carboxamide?
The IUPAC name of N-[(1R,3S)-3-[[(E,1S)-3-amino-1-[1-[(2Z)-2-[(2E)-1,3-difluoropenta-2,4-dienylidene]-1,3-dihydropyrrol-4-yl]ethenylamino]-2-fluoroprop-2-enyl]amino]cyclohexyl]-1-ethenylimidazole-4-carboxamide (CID 118882784) is N-[(1R,3S)-3-[[(E,1S)-3-amino-1-[1-[(2Z)-2-[(2E)-1,3-difluoropenta-2,4-dienylidene]-1,3-dihydropyrrol-4-yl]ethenylamino]-2-fluoroprop-2-enyl]amino]cyclohexyl]-1-ethenylimidazole-4-carboxamide.
What is the SMILES notation for N-[(1R,3S)-3-[[(E,1S)-3-amino-1-[1-[(2Z)-2-[(2E)-1,3-difluoropenta-2,4-dienylidene]-1,3-dihydropyrrol-4-yl]ethenylamino]-2-fluoroprop-2-enyl]amino]cyclohexyl]-1-ethenylimidazole-4-carboxamide?
The canonical SMILES for N-[(1R,3S)-3-[[(E,1S)-3-amino-1-[1-[(2Z)-2-[(2E)-1,3-difluoropenta-2,4-dienylidene]-1,3-dihydropyrrol-4-yl]ethenylamino]-2-fluoroprop-2-enyl]amino]cyclohexyl]-1-ethenylimidazole-4-carboxamide is C=C/C(F)=C\C(F)=C1/CC(C(=C)N[C@H](N[C@H]2CCC[C@@H](NC(=O)c3cn(C=C)cn3)C2)/C(F)=C\N)=CN1.
What is the InChIKey of N-[(1R,3S)-3-[[(E,1S)-3-amino-1-[1-[(2Z)-2-[(2E)-1,3-difluoropenta-2,4-dienylidene]-1,3-dihydropyrrol-4-yl]ethenylamino]-2-fluoroprop-2-enyl]amino]cyclohexyl]-1-ethenylimidazole-4-carboxamide?
The InChIKey is QUEVQHCHGZXFBM-LZHRUQPFSA-N. The full InChI is InChI=1S/C26H32F3N7O/c1-4-18(27)10-21(28)23-9-17(13-31-23)16(3)33-25(22(29)12-30)34-19-7-6-8-20(11-19)35-26(37)24-14-36(5-2)15-32-24/h4-5,10,12-15,19-20,25,31,33-34H,1-3,6-9,11,30H2,(H,35,37)/b18-10+,22-12+,23-21-/t19-,20+,25+/m0/s1.
What are the key properties of N-[(1R,3S)-3-[[(E,1S)-3-amino-1-[1-[(2Z)-2-[(2E)-1,3-difluoropenta-2,4-dienylidene]-1,3-dihydropyrrol-4-yl]ethenylamino]-2-fluoroprop-2-enyl]amino]cyclohexyl]-1-ethenylimidazole-4-carboxamide?
N-[(1R,3S)-3-[[(E,1S)-3-amino-1-[1-[(2Z)-2-[(2E)-1,3-difluoropenta-2,4-dienylidene]-1,3-dihydropyrrol-4-yl]ethenylamino]-2-fluoroprop-2-enyl]amino]cyclohexyl]-1-ethenylimidazole-4-carboxamide has a molecular weight of 515.58 g/mol, XLogP of 3.91, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-[[(E,1S)-3-amino-1-[1-[(2Z)-2-[(2E)-1,3-difluoropenta-2,4-dienylidene]-1,3-dihydropyrrol-4-yl]ethenylamino]-2-fluoroprop-2-enyl]amino]cyclohexyl]-1-ethenylimidazole-4-carboxamide is sourced from PubChem (CID 118882784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).