(E)-3-amino-N-[6-[(E)-3-amino-3-(4-amino-3-methanimidoylphenyl)iminoprop-1-enyl]-2-pyridinyl]-4,4,4-trifluoro-2-methanimidoylbut-2-enamide

C20H19F3N8O — CID 167447138

IUPAC(E)-3-amino-N-[6-[(E)-3-amino-3-(4-amino-3-methanimidoylphenyl)iminoprop-1-enyl]-2-pyridinyl]-4,4,4-trifluoro-2-methanimidoylbut-2-enamide
SMILES[H]/N=C/C(C(=O)Nc1cccc(/C=C/C(N)=N/c2ccc(N)c(/C=N/[H])c2)n1)=C(\N)C(F)(F)F
InChIInChI=1S/C20H19F3N8O/c21-20(22,23)18(28)14(10-25)19(32)31-17-3-1-2-12(30-17)5-7-16(27)29-13-4-6-15(26)11(8-13)9-24/h1-10,24-25H,26,28H2,(H2,27,29)(H,30,31,32)/b7-5+,18-14+,24-9+,25-10+
InChIKeyMPRZIRSKFXMEND-PKJRSBMPSA-N
MW444.42 g/mol
LogP2.73
Rot. Bonds7

About (E)-3-amino-N-[6-[(E)-3-amino-3-(4-amino-3-methanimidoylphenyl)iminoprop-1-enyl]-2-pyridinyl]-4,4,4-trifluoro-2-methanimidoylbut-2-enamide

(E)-3-amino-N-[6-[(E)-3-amino-3-(4-amino-3-methanimidoylphenyl)iminoprop-1-enyl]-2-pyridinyl]-4,4,4-trifluoro-2-methanimidoylbut-2-enamide (PubChem CID 167447138) has the molecular formula C20H19F3N8O and a molecular weight of 444.42 g/mol. Its IUPAC name is (E)-3-amino-N-[6-[(E)-3-amino-3-(4-amino-3-methanimidoylphenyl)iminoprop-1-enyl]-2-pyridinyl]-4,4,4-trifluoro-2-methanimidoylbut-2-enamide.

Molecular Properties

Compound Name(E)-3-amino-N-[6-[(E)-3-amino-3-(4-amino-3-methanimidoylphenyl)iminoprop-1-enyl]-2-pyridinyl]-4,4,4-trifluoro-2-methanimidoylbut-2-enamide
PubChem CID167447138
Molecular FormulaC20H19F3N8O
Molecular Weight444.42 g/mol
Exact Mass444.16
IUPAC Name(E)-3-amino-N-[6-[(E)-3-amino-3-(4-amino-3-methanimidoylphenyl)iminoprop-1-enyl]-2-pyridinyl]-4,4,4-trifluoro-2-methanimidoylbut-2-enamide
SMILES[H]/N=C/C(C(=O)Nc1cccc(/C=C/C(N)=N/c2ccc(N)c(/C=N/[H])c2)n1)=C(\N)C(F)(F)F
InChIInChI=1S/C20H19F3N8O/c21-20(22,23)18(28)14(10-25)19(32)31-17-3-1-2-12(30-17)5-7-16(27)29-13-4-6-15(26)11(8-13)9-24/h1-10,24-25H,26,28H2,(H2,27,29)(H,30,31,32)/b7-5+,18-14+,24-9+,25-10+
InChIKeyMPRZIRSKFXMEND-PKJRSBMPSA-N
XLogP2.73
TPSA180.11 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.42
LogP ≤ 52.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-N-[6-[(E)-3-amino-3-(4-amino-3-methanimidoylphenyl)iminoprop-1-enyl]-2-pyridinyl]-4,4,4-trifluoro-2-methanimidoylbut-2-enamide?
The IUPAC name of (E)-3-amino-N-[6-[(E)-3-amino-3-(4-amino-3-methanimidoylphenyl)iminoprop-1-enyl]-2-pyridinyl]-4,4,4-trifluoro-2-methanimidoylbut-2-enamide (CID 167447138) is (E)-3-amino-N-[6-[(E)-3-amino-3-(4-amino-3-methanimidoylphenyl)iminoprop-1-enyl]-2-pyridinyl]-4,4,4-trifluoro-2-methanimidoylbut-2-enamide.
What is the SMILES notation for (E)-3-amino-N-[6-[(E)-3-amino-3-(4-amino-3-methanimidoylphenyl)iminoprop-1-enyl]-2-pyridinyl]-4,4,4-trifluoro-2-methanimidoylbut-2-enamide?
The canonical SMILES for (E)-3-amino-N-[6-[(E)-3-amino-3-(4-amino-3-methanimidoylphenyl)iminoprop-1-enyl]-2-pyridinyl]-4,4,4-trifluoro-2-methanimidoylbut-2-enamide is [H]/N=C/C(C(=O)Nc1cccc(/C=C/C(N)=N/c2ccc(N)c(/C=N/[H])c2)n1)=C(\N)C(F)(F)F.
What is the InChIKey of (E)-3-amino-N-[6-[(E)-3-amino-3-(4-amino-3-methanimidoylphenyl)iminoprop-1-enyl]-2-pyridinyl]-4,4,4-trifluoro-2-methanimidoylbut-2-enamide?
The InChIKey is MPRZIRSKFXMEND-PKJRSBMPSA-N. The full InChI is InChI=1S/C20H19F3N8O/c21-20(22,23)18(28)14(10-25)19(32)31-17-3-1-2-12(30-17)5-7-16(27)29-13-4-6-15(26)11(8-13)9-24/h1-10,24-25H,26,28H2,(H2,27,29)(H,30,31,32)/b7-5+,18-14+,24-9+,25-10+.
What are the key properties of (E)-3-amino-N-[6-[(E)-3-amino-3-(4-amino-3-methanimidoylphenyl)iminoprop-1-enyl]-2-pyridinyl]-4,4,4-trifluoro-2-methanimidoylbut-2-enamide?
(E)-3-amino-N-[6-[(E)-3-amino-3-(4-amino-3-methanimidoylphenyl)iminoprop-1-enyl]-2-pyridinyl]-4,4,4-trifluoro-2-methanimidoylbut-2-enamide has a molecular weight of 444.42 g/mol, XLogP of 2.73, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-N-[6-[(E)-3-amino-3-(4-amino-3-methanimidoylphenyl)iminoprop-1-enyl]-2-pyridinyl]-4,4,4-trifluoro-2-methanimidoylbut-2-enamide is sourced from PubChem (CID 167447138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).