2-[(3Z)-2-methylidene-5-[[[(E)-5,5,5-trifluoro-4-methylpent-3-en-2-ylidene]amino]methyl]hepta-3,5-dienimidoyl]-1-(2-methylpentyl)-2H-pyrazin-3-amine

C25H36F3N5 — CID 123185669

IUPAC2-[(3Z)-2-methylidene-5-[[[(E)-5,5,5-trifluoro-4-methylpent-3-en-2-ylidene]amino]methyl]hepta-3,5-dienimidoyl]-1-(2-methylpentyl)-2H-pyrazin-3-amine
SMILES[H]/N=C(\C(=C)/C=C\C(=CC)C/N=C(C)/C=C(\C)C(F)(F)F)C1C(N)=NC=CN1CC(C)CCC
InChIInChI=1S/C25H36F3N5/c1-7-9-17(3)16-33-13-12-31-24(30)23(33)22(29)18(4)10-11-21(8-2)15-32-20(6)14-19(5)25(26,27)28/h8,10-14,17,23,29H,4,7,9,15-16H2,1-3,5-6H3,(H2,30,31)/b11-10-,19-14+,21-8?,29-22+,32-20+
InChIKeyFXYXMUZSOWRQDL-KQNZJKIBSA-N
MW463.59 g/mol
LogP5.98
Rot. Bonds11

About 2-[(3Z)-2-methylidene-5-[[[(E)-5,5,5-trifluoro-4-methylpent-3-en-2-ylidene]amino]methyl]hepta-3,5-dienimidoyl]-1-(2-methylpentyl)-2H-pyrazin-3-amine

2-[(3Z)-2-methylidene-5-[[[(E)-5,5,5-trifluoro-4-methylpent-3-en-2-ylidene]amino]methyl]hepta-3,5-dienimidoyl]-1-(2-methylpentyl)-2H-pyrazin-3-amine (PubChem CID 123185669) has the molecular formula C25H36F3N5 and a molecular weight of 463.59 g/mol. Its IUPAC name is 2-[(3Z)-2-methylidene-5-[[[(E)-5,5,5-trifluoro-4-methylpent-3-en-2-ylidene]amino]methyl]hepta-3,5-dienimidoyl]-1-(2-methylpentyl)-2H-pyrazin-3-amine.

Molecular Properties

Compound Name2-[(3Z)-2-methylidene-5-[[[(E)-5,5,5-trifluoro-4-methylpent-3-en-2-ylidene]amino]methyl]hepta-3,5-dienimidoyl]-1-(2-methylpentyl)-2H-pyrazin-3-amine
PubChem CID123185669
Molecular FormulaC25H36F3N5
Molecular Weight463.59 g/mol
Exact Mass463.29
IUPAC Name2-[(3Z)-2-methylidene-5-[[[(E)-5,5,5-trifluoro-4-methylpent-3-en-2-ylidene]amino]methyl]hepta-3,5-dienimidoyl]-1-(2-methylpentyl)-2H-pyrazin-3-amine
SMILES[H]/N=C(\C(=C)/C=C\C(=CC)C/N=C(C)/C=C(\C)C(F)(F)F)C1C(N)=NC=CN1CC(C)CCC
InChIInChI=1S/C25H36F3N5/c1-7-9-17(3)16-33-13-12-31-24(30)23(33)22(29)18(4)10-11-21(8-2)15-32-20(6)14-19(5)25(26,27)28/h8,10-14,17,23,29H,4,7,9,15-16H2,1-3,5-6H3,(H2,30,31)/b11-10-,19-14+,21-8?,29-22+,32-20+
InChIKeyFXYXMUZSOWRQDL-KQNZJKIBSA-N
XLogP5.98
TPSA77.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.59
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-Fluoro-3-(2-methylidenepent-3-enylidene)-4-(2-methylpentyl)pyrazin-2-amine
CID 123682024

Frequently Asked Questions

What is the IUPAC name of 2-[(3Z)-2-methylidene-5-[[[(E)-5,5,5-trifluoro-4-methylpent-3-en-2-ylidene]amino]methyl]hepta-3,5-dienimidoyl]-1-(2-methylpentyl)-2H-pyrazin-3-amine?
The IUPAC name of 2-[(3Z)-2-methylidene-5-[[[(E)-5,5,5-trifluoro-4-methylpent-3-en-2-ylidene]amino]methyl]hepta-3,5-dienimidoyl]-1-(2-methylpentyl)-2H-pyrazin-3-amine (CID 123185669) is 2-[(3Z)-2-methylidene-5-[[[(E)-5,5,5-trifluoro-4-methylpent-3-en-2-ylidene]amino]methyl]hepta-3,5-dienimidoyl]-1-(2-methylpentyl)-2H-pyrazin-3-amine.
What is the SMILES notation for 2-[(3Z)-2-methylidene-5-[[[(E)-5,5,5-trifluoro-4-methylpent-3-en-2-ylidene]amino]methyl]hepta-3,5-dienimidoyl]-1-(2-methylpentyl)-2H-pyrazin-3-amine?
The canonical SMILES for 2-[(3Z)-2-methylidene-5-[[[(E)-5,5,5-trifluoro-4-methylpent-3-en-2-ylidene]amino]methyl]hepta-3,5-dienimidoyl]-1-(2-methylpentyl)-2H-pyrazin-3-amine is [H]/N=C(\C(=C)/C=C\C(=CC)C/N=C(C)/C=C(\C)C(F)(F)F)C1C(N)=NC=CN1CC(C)CCC.
What is the InChIKey of 2-[(3Z)-2-methylidene-5-[[[(E)-5,5,5-trifluoro-4-methylpent-3-en-2-ylidene]amino]methyl]hepta-3,5-dienimidoyl]-1-(2-methylpentyl)-2H-pyrazin-3-amine?
The InChIKey is FXYXMUZSOWRQDL-KQNZJKIBSA-N. The full InChI is InChI=1S/C25H36F3N5/c1-7-9-17(3)16-33-13-12-31-24(30)23(33)22(29)18(4)10-11-21(8-2)15-32-20(6)14-19(5)25(26,27)28/h8,10-14,17,23,29H,4,7,9,15-16H2,1-3,5-6H3,(H2,30,31)/b11-10-,19-14+,21-8?,29-22+,32-20+.
What are the key properties of 2-[(3Z)-2-methylidene-5-[[[(E)-5,5,5-trifluoro-4-methylpent-3-en-2-ylidene]amino]methyl]hepta-3,5-dienimidoyl]-1-(2-methylpentyl)-2H-pyrazin-3-amine?
2-[(3Z)-2-methylidene-5-[[[(E)-5,5,5-trifluoro-4-methylpent-3-en-2-ylidene]amino]methyl]hepta-3,5-dienimidoyl]-1-(2-methylpentyl)-2H-pyrazin-3-amine has a molecular weight of 463.59 g/mol, XLogP of 5.98, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-2-methylidene-5-[[[(E)-5,5,5-trifluoro-4-methylpent-3-en-2-ylidene]amino]methyl]hepta-3,5-dienimidoyl]-1-(2-methylpentyl)-2H-pyrazin-3-amine is sourced from PubChem (CID 123185669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).