(3E)-5-(3,4-difluorophenyl)-3-(1,2-dimethoxypropan-2-ylimino)-N-pyridin-3-ylphenazin-2-amine

C28H25F2N5O2 — CID 140578172

IUPAC(3E)-5-(3,4-difluorophenyl)-3-(1,2-dimethoxypropan-2-ylimino)-N-pyridin-3-ylphenazin-2-amine
SMILESCOCC(C)(/N=c1\cc2n(-c3ccc(F)c(F)c3)c3ccccc3nc-2cc1Nc1cccnc1)OC
InChIInChI=1S/C28H25F2N5O2/c1-28(37-3,17-36-2)34-24-15-27-25(14-23(24)32-18-7-6-12-31-16-18)33-22-8-4-5-9-26(22)35(27)19-10-11-20(29)21(30)13-19/h4-16,32H,17H2,1-3H3/b34-24+
InChIKeyJHJOPMARVBTPPJ-JGRMKTMXSA-N
MW501.54 g/mol
LogP5.46
Rot. Bonds7

About (3E)-5-(3,4-difluorophenyl)-3-(1,2-dimethoxypropan-2-ylimino)-N-pyridin-3-ylphenazin-2-amine

(3E)-5-(3,4-difluorophenyl)-3-(1,2-dimethoxypropan-2-ylimino)-N-pyridin-3-ylphenazin-2-amine (PubChem CID 140578172) has the molecular formula C28H25F2N5O2 and a molecular weight of 501.54 g/mol. Its IUPAC name is (3E)-5-(3,4-difluorophenyl)-3-(1,2-dimethoxypropan-2-ylimino)-N-pyridin-3-ylphenazin-2-amine.

Molecular Properties

Compound Name(3E)-5-(3,4-difluorophenyl)-3-(1,2-dimethoxypropan-2-ylimino)-N-pyridin-3-ylphenazin-2-amine
PubChem CID140578172
Molecular FormulaC28H25F2N5O2
Molecular Weight501.54 g/mol
Exact Mass501.20
IUPAC Name(3E)-5-(3,4-difluorophenyl)-3-(1,2-dimethoxypropan-2-ylimino)-N-pyridin-3-ylphenazin-2-amine
SMILESCOCC(C)(/N=c1\cc2n(-c3ccc(F)c(F)c3)c3ccccc3nc-2cc1Nc1cccnc1)OC
InChIInChI=1S/C28H25F2N5O2/c1-28(37-3,17-36-2)34-24-15-27-25(14-23(24)32-18-7-6-12-31-16-18)33-22-8-4-5-9-26(22)35(27)19-10-11-20(29)21(30)13-19/h4-16,32H,17H2,1-3H3/b34-24+
InChIKeyJHJOPMARVBTPPJ-JGRMKTMXSA-N
XLogP5.46
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.54
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-5-(3,4-difluorophenyl)-3-(1,2-dimethoxypropan-2-ylimino)-N-pyridin-3-ylphenazin-2-amine?
The IUPAC name of (3E)-5-(3,4-difluorophenyl)-3-(1,2-dimethoxypropan-2-ylimino)-N-pyridin-3-ylphenazin-2-amine (CID 140578172) is (3E)-5-(3,4-difluorophenyl)-3-(1,2-dimethoxypropan-2-ylimino)-N-pyridin-3-ylphenazin-2-amine.
What is the SMILES notation for (3E)-5-(3,4-difluorophenyl)-3-(1,2-dimethoxypropan-2-ylimino)-N-pyridin-3-ylphenazin-2-amine?
The canonical SMILES for (3E)-5-(3,4-difluorophenyl)-3-(1,2-dimethoxypropan-2-ylimino)-N-pyridin-3-ylphenazin-2-amine is COCC(C)(/N=c1\cc2n(-c3ccc(F)c(F)c3)c3ccccc3nc-2cc1Nc1cccnc1)OC.
What is the InChIKey of (3E)-5-(3,4-difluorophenyl)-3-(1,2-dimethoxypropan-2-ylimino)-N-pyridin-3-ylphenazin-2-amine?
The InChIKey is JHJOPMARVBTPPJ-JGRMKTMXSA-N. The full InChI is InChI=1S/C28H25F2N5O2/c1-28(37-3,17-36-2)34-24-15-27-25(14-23(24)32-18-7-6-12-31-16-18)33-22-8-4-5-9-26(22)35(27)19-10-11-20(29)21(30)13-19/h4-16,32H,17H2,1-3H3/b34-24+.
What are the key properties of (3E)-5-(3,4-difluorophenyl)-3-(1,2-dimethoxypropan-2-ylimino)-N-pyridin-3-ylphenazin-2-amine?
(3E)-5-(3,4-difluorophenyl)-3-(1,2-dimethoxypropan-2-ylimino)-N-pyridin-3-ylphenazin-2-amine has a molecular weight of 501.54 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-(3,4-difluorophenyl)-3-(1,2-dimethoxypropan-2-ylimino)-N-pyridin-3-ylphenazin-2-amine is sourced from PubChem (CID 140578172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).