(E)-1-[4-[1-(3,4,5,6-tetrafluoro-2-pyridinyl)imidazol-4-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine

C24H24F4N4O5 — CID 122576437

IUPAC(E)-1-[4-[1-(3,4,5,6-tetrafluoro-2-pyridinyl)imidazol-4-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine
SMILESCO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](O/N=C/c2ccc(-c3cn(-c4nc(F)c(F)c(F)c4F)cn3)cc2)[C@@H]1OC
InChIInChI=1S/C24H24F4N4O5/c1-12-19(33-2)20(34-3)21(35-4)24(36-12)37-30-9-13-5-7-14(8-6-13)15-10-32(11-29-15)23-18(27)16(25)17(26)22(28)31-23/h5-12,19-21,24H,1-4H3/b30-9+/t12-,19-,20+,21+,24-/m0/s1
InChIKeyVAFWGXOSQIKJCY-AISDTOGKSA-N
MW524.47 g/mol
LogP3.63
Rot. Bonds8

About (E)-1-[4-[1-(3,4,5,6-tetrafluoro-2-pyridinyl)imidazol-4-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine

(E)-1-[4-[1-(3,4,5,6-tetrafluoro-2-pyridinyl)imidazol-4-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine (PubChem CID 122576437) has the molecular formula C24H24F4N4O5 and a molecular weight of 524.47 g/mol. Its IUPAC name is (E)-1-[4-[1-(3,4,5,6-tetrafluoro-2-pyridinyl)imidazol-4-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine.

Molecular Properties

Compound Name(E)-1-[4-[1-(3,4,5,6-tetrafluoro-2-pyridinyl)imidazol-4-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine
PubChem CID122576437
Molecular FormulaC24H24F4N4O5
Molecular Weight524.47 g/mol
Exact Mass524.17
IUPAC Name(E)-1-[4-[1-(3,4,5,6-tetrafluoro-2-pyridinyl)imidazol-4-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine
SMILESCO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](O/N=C/c2ccc(-c3cn(-c4nc(F)c(F)c(F)c4F)cn3)cc2)[C@@H]1OC
InChIInChI=1S/C24H24F4N4O5/c1-12-19(33-2)20(34-3)21(35-4)24(36-12)37-30-9-13-5-7-14(8-6-13)15-10-32(11-29-15)23-18(27)16(25)17(26)22(28)31-23/h5-12,19-21,24H,1-4H3/b30-9+/t12-,19-,20+,21+,24-/m0/s1
InChIKeyVAFWGXOSQIKJCY-AISDTOGKSA-N
XLogP3.63
TPSA89.22 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.47
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[1-(3,4,5,6-tetrafluoro-2-pyridinyl)imidazol-4-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine?
The IUPAC name of (E)-1-[4-[1-(3,4,5,6-tetrafluoro-2-pyridinyl)imidazol-4-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine (CID 122576437) is (E)-1-[4-[1-(3,4,5,6-tetrafluoro-2-pyridinyl)imidazol-4-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine.
What is the SMILES notation for (E)-1-[4-[1-(3,4,5,6-tetrafluoro-2-pyridinyl)imidazol-4-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine?
The canonical SMILES for (E)-1-[4-[1-(3,4,5,6-tetrafluoro-2-pyridinyl)imidazol-4-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine is CO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](O/N=C/c2ccc(-c3cn(-c4nc(F)c(F)c(F)c4F)cn3)cc2)[C@@H]1OC.
What is the InChIKey of (E)-1-[4-[1-(3,4,5,6-tetrafluoro-2-pyridinyl)imidazol-4-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine?
The InChIKey is VAFWGXOSQIKJCY-AISDTOGKSA-N. The full InChI is InChI=1S/C24H24F4N4O5/c1-12-19(33-2)20(34-3)21(35-4)24(36-12)37-30-9-13-5-7-14(8-6-13)15-10-32(11-29-15)23-18(27)16(25)17(26)22(28)31-23/h5-12,19-21,24H,1-4H3/b30-9+/t12-,19-,20+,21+,24-/m0/s1.
What are the key properties of (E)-1-[4-[1-(3,4,5,6-tetrafluoro-2-pyridinyl)imidazol-4-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine?
(E)-1-[4-[1-(3,4,5,6-tetrafluoro-2-pyridinyl)imidazol-4-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine has a molecular weight of 524.47 g/mol, XLogP of 3.63, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[1-(3,4,5,6-tetrafluoro-2-pyridinyl)imidazol-4-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine is sourced from PubChem (CID 122576437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).