(2Z,4E)-6,6,6-trifluoro-1-[3-methoxy-4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1H-imidazol-5-yl]phenoxy]hexa-2,4-dien-2-amine

C25H26F3N5O2 — CID 129304062

About (2Z,4E)-6,6,6-trifluoro-1-[3-methoxy-4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1H-imidazol-5-yl]phenoxy]hexa-2,4-dien-2-amine

(2Z,4E)-6,6,6-trifluoro-1-[3-methoxy-4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1H-imidazol-5-yl]phenoxy]hexa-2,4-dien-2-amine (PubChem CID 129304062) has the molecular formula C25H26F3N5O2 and a molecular weight of 485.51 g/mol. Its IUPAC name is (2Z,4E)-6,6,6-trifluoro-1-[3-methoxy-4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1H-imidazol-5-yl]phenoxy]hexa-2,4-dien-2-amine.

Molecular Properties

• Compound Name: (2Z,4E)-6,6,6-trifluoro-1-[3-methoxy-4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1H-imidazol-5-yl]phenoxy]hexa-2,4-dien-2-amine
• PubChem CID: 129304062
• Molecular Formula: C25H26F3N5O2
• Molecular Weight: 485.51 g/mol
• Exact Mass: 485.20
• IUPAC Name: (2Z,4E)-6,6,6-trifluoro-1-[3-methoxy-4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1H-imidazol-5-yl]phenoxy]hexa-2,4-dien-2-amine
• SMILES: COc1cc(OC/C(N)=C/C=C/C(F)(F)F)ccc1-c1cnc(-c2ccc(N3CCCC3)nc2)[nH]1
• InChI: InChI=1S/C25H26F3N5O2/c1-34-22-13-19(35-16-18(29)5-4-10-25(26,27)28)7-8-20(22)21-15-31-24(32-21)17-6-9-23(30-14-17)33-11-2-3-12-33/h4-10,13-15H,2-3,11-12,16,29H2,1H3,(H,31,32)/b10-4+,18-5-
• InChIKey: PJEDNOCSOXGWRJ-HFOHPICKSA-N
• XLogP: 5.09
• TPSA: 89.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.51
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-6,6,6-trifluoro-1-[3-methoxy-4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1H-imidazol-5-yl]phenoxy]hexa-2,4-dien-2-amine?

The IUPAC name of (2Z,4E)-6,6,6-trifluoro-1-[3-methoxy-4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1H-imidazol-5-yl]phenoxy]hexa-2,4-dien-2-amine (CID 129304062) is (2Z,4E)-6,6,6-trifluoro-1-[3-methoxy-4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1H-imidazol-5-yl]phenoxy]hexa-2,4-dien-2-amine.

What is the SMILES notation for (2Z,4E)-6,6,6-trifluoro-1-[3-methoxy-4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1H-imidazol-5-yl]phenoxy]hexa-2,4-dien-2-amine?

The canonical SMILES for (2Z,4E)-6,6,6-trifluoro-1-[3-methoxy-4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1H-imidazol-5-yl]phenoxy]hexa-2,4-dien-2-amine is COc1cc(OC/C(N)=C/C=C/C(F)(F)F)ccc1-c1cnc(-c2ccc(N3CCCC3)nc2)[nH]1.

What is the InChIKey of (2Z,4E)-6,6,6-trifluoro-1-[3-methoxy-4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1H-imidazol-5-yl]phenoxy]hexa-2,4-dien-2-amine?

The InChIKey is PJEDNOCSOXGWRJ-HFOHPICKSA-N. The full InChI is InChI=1S/C25H26F3N5O2/c1-34-22-13-19(35-16-18(29)5-4-10-25(26,27)28)7-8-20(22)21-15-31-24(32-21)17-6-9-23(30-14-17)33-11-2-3-12-33/h4-10,13-15H,2-3,11-12,16,29H2,1H3,(H,31,32)/b10-4+,18-5-.

What are the key properties of (2Z,4E)-6,6,6-trifluoro-1-[3-methoxy-4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1H-imidazol-5-yl]phenoxy]hexa-2,4-dien-2-amine?

(2Z,4E)-6,6,6-trifluoro-1-[3-methoxy-4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1H-imidazol-5-yl]phenoxy]hexa-2,4-dien-2-amine has a molecular weight of 485.51 g/mol, XLogP of 5.09, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,4E)-6,6,6-trifluoro-1-[3-methoxy-4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1H-imidazol-5-yl]phenoxy]hexa-2,4-dien-2-amine is sourced from PubChem (CID 129304062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).