2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-5-[(3E)-6-[2-[(4R)-4-fluoropyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]hexa-1,3-dien-3-yl]-1H-imidazole

C20H28F2N6 — CID 148711820

About 2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-5-[(3E)-6-[2-[(4R)-4-fluoropyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]hexa-1,3-dien-3-yl]-1H-imidazole

2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-5-[(3E)-6-[2-[(4R)-4-fluoropyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]hexa-1,3-dien-3-yl]-1H-imidazole (PubChem CID 148711820) has the molecular formula C20H28F2N6 and a molecular weight of 390.48 g/mol. Its IUPAC name is 2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-5-[(3E)-6-[2-[(4R)-4-fluoropyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]hexa-1,3-dien-3-yl]-1H-imidazole.

Molecular Properties

• Compound Name: 2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-5-[(3E)-6-[2-[(4R)-4-fluoropyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]hexa-1,3-dien-3-yl]-1H-imidazole
• PubChem CID: 148711820
• Molecular Formula: C20H28F2N6
• Molecular Weight: 390.48 g/mol
• Exact Mass: 390.23
• IUPAC Name: 2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-5-[(3E)-6-[2-[(4R)-4-fluoropyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]hexa-1,3-dien-3-yl]-1H-imidazole
• SMILES: C=C/C(=C\CCC1CN=C(C2C[C@@H](F)CN2)N1)c1cnc([C@@H]2C[C@@H](F)CN2)[nH]1
• InChI: InChI=1S/C20H28F2N6/c1-2-12(18-11-26-20(28-18)17-7-14(22)9-24-17)4-3-5-15-10-25-19(27-15)16-6-13(21)8-23-16/h2,4,11,13-17,23-24H,1,3,5-10H2,(H,25,27)(H,26,28)/b12-4+/t13-,14-,15?,16?,17+/m1/s1
• InChIKey: NXJKBYSBNZDLPS-VCLKZUFWSA-N
• XLogP: 2.20
• TPSA: 77.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.48
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-5-[(3E)-6-[2-[(4R)-4-fluoropyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]hexa-1,3-dien-3-yl]-1H-imidazole?

The IUPAC name of 2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-5-[(3E)-6-[2-[(4R)-4-fluoropyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]hexa-1,3-dien-3-yl]-1H-imidazole (CID 148711820) is 2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-5-[(3E)-6-[2-[(4R)-4-fluoropyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]hexa-1,3-dien-3-yl]-1H-imidazole.

What is the SMILES notation for 2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-5-[(3E)-6-[2-[(4R)-4-fluoropyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]hexa-1,3-dien-3-yl]-1H-imidazole?

The canonical SMILES for 2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-5-[(3E)-6-[2-[(4R)-4-fluoropyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]hexa-1,3-dien-3-yl]-1H-imidazole is C=C/C(=C\CCC1CN=C(C2C[C@@H](F)CN2)N1)c1cnc([C@@H]2C[C@@H](F)CN2)[nH]1.

What is the InChIKey of 2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-5-[(3E)-6-[2-[(4R)-4-fluoropyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]hexa-1,3-dien-3-yl]-1H-imidazole?

The InChIKey is NXJKBYSBNZDLPS-VCLKZUFWSA-N. The full InChI is InChI=1S/C20H28F2N6/c1-2-12(18-11-26-20(28-18)17-7-14(22)9-24-17)4-3-5-15-10-25-19(27-15)16-6-13(21)8-23-16/h2,4,11,13-17,23-24H,1,3,5-10H2,(H,25,27)(H,26,28)/b12-4+/t13-,14-,15?,16?,17+/m1/s1.

What are the key properties of 2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-5-[(3E)-6-[2-[(4R)-4-fluoropyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]hexa-1,3-dien-3-yl]-1H-imidazole?

2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-5-[(3E)-6-[2-[(4R)-4-fluoropyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]hexa-1,3-dien-3-yl]-1H-imidazole has a molecular weight of 390.48 g/mol, XLogP of 2.20, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-5-[(3E)-6-[2-[(4R)-4-fluoropyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]hexa-1,3-dien-3-yl]-1H-imidazole is sourced from PubChem (CID 148711820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).