[4-[2-amino-4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxoimidazol-4-yl]-6-ethyl-2-pyridinyl]methanetricarbonitrile

C21H15BrFN7O — CID 89383372

IUPAC[4-[2-amino-4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxoimidazol-4-yl]-6-ethyl-2-pyridinyl]methanetricarbonitrile
SMILESCCc1cc(C2(c3ccc(F)c(Br)c3)N=C(N)N(C)C2=O)cc(C(C#N)(C#N)C#N)n1
InChIInChI=1S/C21H15BrFN7O/c1-3-14-6-13(8-17(28-14)20(9-24,10-25)11-26)21(18(31)30(2)19(27)29-21)12-4-5-16(23)15(22)7-12/h4-8H,3H2,1-2H3,(H2,27,29)
InChIKeyZGEZBQPLDLGJCM-UHFFFAOYSA-N
MW480.30 g/mol
LogP2.38
Rot. Bonds4

About [4-[2-amino-4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxoimidazol-4-yl]-6-ethyl-2-pyridinyl]methanetricarbonitrile

[4-[2-amino-4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxoimidazol-4-yl]-6-ethyl-2-pyridinyl]methanetricarbonitrile (PubChem CID 89383372) has the molecular formula C21H15BrFN7O and a molecular weight of 480.30 g/mol. Its IUPAC name is [4-[2-amino-4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxoimidazol-4-yl]-6-ethyl-2-pyridinyl]methanetricarbonitrile.

Molecular Properties

Compound Name[4-[2-amino-4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxoimidazol-4-yl]-6-ethyl-2-pyridinyl]methanetricarbonitrile
PubChem CID89383372
Molecular FormulaC21H15BrFN7O
Molecular Weight480.30 g/mol
Exact Mass479.05
IUPAC Name[4-[2-amino-4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxoimidazol-4-yl]-6-ethyl-2-pyridinyl]methanetricarbonitrile
SMILESCCc1cc(C2(c3ccc(F)c(Br)c3)N=C(N)N(C)C2=O)cc(C(C#N)(C#N)C#N)n1
InChIInChI=1S/C21H15BrFN7O/c1-3-14-6-13(8-17(28-14)20(9-24,10-25)11-26)21(18(31)30(2)19(27)29-21)12-4-5-16(23)15(22)7-12/h4-8H,3H2,1-2H3,(H2,27,29)
InChIKeyZGEZBQPLDLGJCM-UHFFFAOYSA-N
XLogP2.38
TPSA142.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.30
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[2-amino-4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxoimidazol-4-yl]-6-ethyl-2-pyridinyl]methanetricarbonitrile?
The IUPAC name of [4-[2-amino-4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxoimidazol-4-yl]-6-ethyl-2-pyridinyl]methanetricarbonitrile (CID 89383372) is [4-[2-amino-4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxoimidazol-4-yl]-6-ethyl-2-pyridinyl]methanetricarbonitrile.
What is the SMILES notation for [4-[2-amino-4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxoimidazol-4-yl]-6-ethyl-2-pyridinyl]methanetricarbonitrile?
The canonical SMILES for [4-[2-amino-4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxoimidazol-4-yl]-6-ethyl-2-pyridinyl]methanetricarbonitrile is CCc1cc(C2(c3ccc(F)c(Br)c3)N=C(N)N(C)C2=O)cc(C(C#N)(C#N)C#N)n1.
What is the InChIKey of [4-[2-amino-4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxoimidazol-4-yl]-6-ethyl-2-pyridinyl]methanetricarbonitrile?
The InChIKey is ZGEZBQPLDLGJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrFN7O/c1-3-14-6-13(8-17(28-14)20(9-24,10-25)11-26)21(18(31)30(2)19(27)29-21)12-4-5-16(23)15(22)7-12/h4-8H,3H2,1-2H3,(H2,27,29).
What are the key properties of [4-[2-amino-4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxoimidazol-4-yl]-6-ethyl-2-pyridinyl]methanetricarbonitrile?
[4-[2-amino-4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxoimidazol-4-yl]-6-ethyl-2-pyridinyl]methanetricarbonitrile has a molecular weight of 480.30 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-amino-4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxoimidazol-4-yl]-6-ethyl-2-pyridinyl]methanetricarbonitrile is sourced from PubChem (CID 89383372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).