5-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-[[(2R)-5-oxopyrrolidin-2-yl]methoxy]benzonitrile

C28H27FN6O2 — CID 143894775

IUPAC5-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-[[(2R)-5-oxopyrrolidin-2-yl]methoxy]benzonitrile
SMILES[H]/N=C(/C=C\c1ncc(-c2ccc(OC[C@H]3CCC(=O)N3)c(C#N)c2)[nH]1)N1CCCC1c1cccc(F)c1
InChIInChI=1S/C28H27FN6O2/c29-21-4-1-3-19(14-21)24-5-2-12-35(24)26(31)9-10-27-32-16-23(34-27)18-6-8-25(20(13-18)15-30)37-17-22-7-11-28(36)33-22/h1,3-4,6,8-10,13-14,16,22,24,31H,2,5,7,11-12,17H2,(H,32,34)(H,33,36)/b10-9-,31-26-/t22-,24?/m1/s1
InChIKeyNMINQKLTUNQJAW-QYEMITNGSA-N
MW498.56 g/mol
LogP4.57
Rot. Bonds7

About 5-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-[[(2R)-5-oxopyrrolidin-2-yl]methoxy]benzonitrile

5-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-[[(2R)-5-oxopyrrolidin-2-yl]methoxy]benzonitrile (PubChem CID 143894775) has the molecular formula C28H27FN6O2 and a molecular weight of 498.56 g/mol. Its IUPAC name is 5-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-[[(2R)-5-oxopyrrolidin-2-yl]methoxy]benzonitrile.

Molecular Properties

Compound Name5-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-[[(2R)-5-oxopyrrolidin-2-yl]methoxy]benzonitrile
PubChem CID143894775
Molecular FormulaC28H27FN6O2
Molecular Weight498.56 g/mol
Exact Mass498.22
IUPAC Name5-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-[[(2R)-5-oxopyrrolidin-2-yl]methoxy]benzonitrile
SMILES[H]/N=C(/C=C\c1ncc(-c2ccc(OC[C@H]3CCC(=O)N3)c(C#N)c2)[nH]1)N1CCCC1c1cccc(F)c1
InChIInChI=1S/C28H27FN6O2/c29-21-4-1-3-19(14-21)24-5-2-12-35(24)26(31)9-10-27-32-16-23(34-27)18-6-8-25(20(13-18)15-30)37-17-22-7-11-28(36)33-22/h1,3-4,6,8-10,13-14,16,22,24,31H,2,5,7,11-12,17H2,(H,32,34)(H,33,36)/b10-9-,31-26-/t22-,24?/m1/s1
InChIKeyNMINQKLTUNQJAW-QYEMITNGSA-N
XLogP4.57
TPSA117.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-[[(2R)-5-oxopyrrolidin-2-yl]methoxy]benzonitrile?
The IUPAC name of 5-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-[[(2R)-5-oxopyrrolidin-2-yl]methoxy]benzonitrile (CID 143894775) is 5-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-[[(2R)-5-oxopyrrolidin-2-yl]methoxy]benzonitrile.
What is the SMILES notation for 5-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-[[(2R)-5-oxopyrrolidin-2-yl]methoxy]benzonitrile?
The canonical SMILES for 5-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-[[(2R)-5-oxopyrrolidin-2-yl]methoxy]benzonitrile is [H]/N=C(/C=C\c1ncc(-c2ccc(OC[C@H]3CCC(=O)N3)c(C#N)c2)[nH]1)N1CCCC1c1cccc(F)c1.
What is the InChIKey of 5-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-[[(2R)-5-oxopyrrolidin-2-yl]methoxy]benzonitrile?
The InChIKey is NMINQKLTUNQJAW-QYEMITNGSA-N. The full InChI is InChI=1S/C28H27FN6O2/c29-21-4-1-3-19(14-21)24-5-2-12-35(24)26(31)9-10-27-32-16-23(34-27)18-6-8-25(20(13-18)15-30)37-17-22-7-11-28(36)33-22/h1,3-4,6,8-10,13-14,16,22,24,31H,2,5,7,11-12,17H2,(H,32,34)(H,33,36)/b10-9-,31-26-/t22-,24?/m1/s1.
What are the key properties of 5-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-[[(2R)-5-oxopyrrolidin-2-yl]methoxy]benzonitrile?
5-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-[[(2R)-5-oxopyrrolidin-2-yl]methoxy]benzonitrile has a molecular weight of 498.56 g/mol, XLogP of 4.57, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-[[(2R)-5-oxopyrrolidin-2-yl]methoxy]benzonitrile is sourced from PubChem (CID 143894775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).