4-[2-amino-4-(3-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carbonitrile

C17H15BrFN5O — CID 15949462

IUPAC4-[2-amino-4-(3-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carbonitrile
SMILESCN1C(=O)C(c2cccc(Br)c2)(c2cc(C#N)n(CCF)c2)N=C1N
InChIInChI=1S/C17H15BrFN5O/c1-23-15(25)17(22-16(23)21,11-3-2-4-13(18)7-11)12-8-14(9-20)24(10-12)6-5-19/h2-4,7-8,10H,5-6H2,1H3,(H2,21,22)
InChIKeyJPYYEZZPJNBDEF-UHFFFAOYSA-N
MW404.24 g/mol
LogP2.12
Rot. Bonds4

About 4-[2-amino-4-(3-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carbonitrile

4-[2-amino-4-(3-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carbonitrile (PubChem CID 15949462) has the molecular formula C17H15BrFN5O and a molecular weight of 404.24 g/mol. Its IUPAC name is 4-[2-amino-4-(3-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[2-amino-4-(3-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carbonitrile
PubChem CID15949462
Molecular FormulaC17H15BrFN5O
Molecular Weight404.24 g/mol
Exact Mass403.04
IUPAC Name4-[2-amino-4-(3-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carbonitrile
SMILESCN1C(=O)C(c2cccc(Br)c2)(c2cc(C#N)n(CCF)c2)N=C1N
InChIInChI=1S/C17H15BrFN5O/c1-23-15(25)17(22-16(23)21,11-3-2-4-13(18)7-11)12-8-14(9-20)24(10-12)6-5-19/h2-4,7-8,10H,5-6H2,1H3,(H2,21,22)
InChIKeyJPYYEZZPJNBDEF-UHFFFAOYSA-N
XLogP2.12
TPSA87.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.24
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-4-(3-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carbonitrile?
The IUPAC name of 4-[2-amino-4-(3-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carbonitrile (CID 15949462) is 4-[2-amino-4-(3-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carbonitrile.
What is the SMILES notation for 4-[2-amino-4-(3-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carbonitrile?
The canonical SMILES for 4-[2-amino-4-(3-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carbonitrile is CN1C(=O)C(c2cccc(Br)c2)(c2cc(C#N)n(CCF)c2)N=C1N.
What is the InChIKey of 4-[2-amino-4-(3-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carbonitrile?
The InChIKey is JPYYEZZPJNBDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFN5O/c1-23-15(25)17(22-16(23)21,11-3-2-4-13(18)7-11)12-8-14(9-20)24(10-12)6-5-19/h2-4,7-8,10H,5-6H2,1H3,(H2,21,22).
What are the key properties of 4-[2-amino-4-(3-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carbonitrile?
4-[2-amino-4-(3-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carbonitrile has a molecular weight of 404.24 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-4-(3-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carbonitrile is sourced from PubChem (CID 15949462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).