(3E,5E)-N'-[[3-[amino(difluoro)methyl]-2-fluorophenyl]methyl]-4-bromo-N-[(E)-3-methylpent-2-en-2-yl]-2-propan-2-ylidenenona-3,5-dienimidamide

C26H35BrF3N3 — CID 168949116

IUPAC(3E,5E)-N'-[[3-[amino(difluoro)methyl]-2-fluorophenyl]methyl]-4-bromo-N-[(E)-3-methylpent-2-en-2-yl]-2-propan-2-ylidenenona-3,5-dienimidamide
SMILESCCC/C=C/C(Br)=C\C(=C(C)C)/C(=N/Cc1cccc(C(N)(F)F)c1F)N/C(C)=C(\C)CC
InChIInChI=1S/C26H35BrF3N3/c1-7-9-10-13-21(27)15-22(17(3)4)25(33-19(6)18(5)8-2)32-16-20-12-11-14-23(24(20)28)26(29,30)31/h10-15H,7-9,16,31H2,1-6H3,(H,32,33)/b13-10+,19-18+,21-15+
InChIKeySPMNQOXKEJRACY-CZCSWVJGSA-N
MW526.49 g/mol
LogP8.00
Rot. Bonds10

About (3E,5E)-N'-[[3-[amino(difluoro)methyl]-2-fluorophenyl]methyl]-4-bromo-N-[(E)-3-methylpent-2-en-2-yl]-2-propan-2-ylidenenona-3,5-dienimidamide

(3E,5E)-N'-[[3-[amino(difluoro)methyl]-2-fluorophenyl]methyl]-4-bromo-N-[(E)-3-methylpent-2-en-2-yl]-2-propan-2-ylidenenona-3,5-dienimidamide (PubChem CID 168949116) has the molecular formula C26H35BrF3N3 and a molecular weight of 526.49 g/mol. Its IUPAC name is (3E,5E)-N'-[[3-[amino(difluoro)methyl]-2-fluorophenyl]methyl]-4-bromo-N-[(E)-3-methylpent-2-en-2-yl]-2-propan-2-ylidenenona-3,5-dienimidamide.

Molecular Properties

Compound Name(3E,5E)-N'-[[3-[amino(difluoro)methyl]-2-fluorophenyl]methyl]-4-bromo-N-[(E)-3-methylpent-2-en-2-yl]-2-propan-2-ylidenenona-3,5-dienimidamide
PubChem CID168949116
Molecular FormulaC26H35BrF3N3
Molecular Weight526.49 g/mol
Exact Mass525.20
IUPAC Name(3E,5E)-N'-[[3-[amino(difluoro)methyl]-2-fluorophenyl]methyl]-4-bromo-N-[(E)-3-methylpent-2-en-2-yl]-2-propan-2-ylidenenona-3,5-dienimidamide
SMILESCCC/C=C/C(Br)=C\C(=C(C)C)/C(=N/Cc1cccc(C(N)(F)F)c1F)N/C(C)=C(\C)CC
InChIInChI=1S/C26H35BrF3N3/c1-7-9-10-13-21(27)15-22(17(3)4)25(33-19(6)18(5)8-2)32-16-20-12-11-14-23(24(20)28)26(29,30)31/h10-15H,7-9,16,31H2,1-6H3,(H,32,33)/b13-10+,19-18+,21-15+
InChIKeySPMNQOXKEJRACY-CZCSWVJGSA-N
XLogP8.00
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.49
LogP ≤ 58.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-N'-[[3-[amino(difluoro)methyl]-2-fluorophenyl]methyl]-4-bromo-N-[(E)-3-methylpent-2-en-2-yl]-2-propan-2-ylidenenona-3,5-dienimidamide?
The IUPAC name of (3E,5E)-N'-[[3-[amino(difluoro)methyl]-2-fluorophenyl]methyl]-4-bromo-N-[(E)-3-methylpent-2-en-2-yl]-2-propan-2-ylidenenona-3,5-dienimidamide (CID 168949116) is (3E,5E)-N'-[[3-[amino(difluoro)methyl]-2-fluorophenyl]methyl]-4-bromo-N-[(E)-3-methylpent-2-en-2-yl]-2-propan-2-ylidenenona-3,5-dienimidamide.
What is the SMILES notation for (3E,5E)-N'-[[3-[amino(difluoro)methyl]-2-fluorophenyl]methyl]-4-bromo-N-[(E)-3-methylpent-2-en-2-yl]-2-propan-2-ylidenenona-3,5-dienimidamide?
The canonical SMILES for (3E,5E)-N'-[[3-[amino(difluoro)methyl]-2-fluorophenyl]methyl]-4-bromo-N-[(E)-3-methylpent-2-en-2-yl]-2-propan-2-ylidenenona-3,5-dienimidamide is CCC/C=C/C(Br)=C\C(=C(C)C)/C(=N/Cc1cccc(C(N)(F)F)c1F)N/C(C)=C(\C)CC.
What is the InChIKey of (3E,5E)-N'-[[3-[amino(difluoro)methyl]-2-fluorophenyl]methyl]-4-bromo-N-[(E)-3-methylpent-2-en-2-yl]-2-propan-2-ylidenenona-3,5-dienimidamide?
The InChIKey is SPMNQOXKEJRACY-CZCSWVJGSA-N. The full InChI is InChI=1S/C26H35BrF3N3/c1-7-9-10-13-21(27)15-22(17(3)4)25(33-19(6)18(5)8-2)32-16-20-12-11-14-23(24(20)28)26(29,30)31/h10-15H,7-9,16,31H2,1-6H3,(H,32,33)/b13-10+,19-18+,21-15+.
What are the key properties of (3E,5E)-N'-[[3-[amino(difluoro)methyl]-2-fluorophenyl]methyl]-4-bromo-N-[(E)-3-methylpent-2-en-2-yl]-2-propan-2-ylidenenona-3,5-dienimidamide?
(3E,5E)-N'-[[3-[amino(difluoro)methyl]-2-fluorophenyl]methyl]-4-bromo-N-[(E)-3-methylpent-2-en-2-yl]-2-propan-2-ylidenenona-3,5-dienimidamide has a molecular weight of 526.49 g/mol, XLogP of 8.00, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-N'-[[3-[amino(difluoro)methyl]-2-fluorophenyl]methyl]-4-bromo-N-[(E)-3-methylpent-2-en-2-yl]-2-propan-2-ylidenenona-3,5-dienimidamide is sourced from PubChem (CID 168949116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).