2-amino-1-[(2,4-difluorophenyl)methyl]-4,5-dimethylpyrrole-3-carbonitrile

C14H13F2N3 — CID 55052993

IUPAC2-amino-1-[(2,4-difluorophenyl)methyl]-4,5-dimethylpyrrole-3-carbonitrile
SMILESCc1c(C#N)c(N)n(Cc2ccc(F)cc2F)c1C
InChIInChI=1S/C14H13F2N3/c1-8-9(2)19(14(18)12(8)6-17)7-10-3-4-11(15)5-13(10)16/h3-5H,7,18H2,1-2H3
InChIKeyOWDVECLTGBTQQL-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.89
Rot. Bonds2

About 2-amino-1-[(2,4-difluorophenyl)methyl]-4,5-dimethylpyrrole-3-carbonitrile

2-amino-1-[(2,4-difluorophenyl)methyl]-4,5-dimethylpyrrole-3-carbonitrile (PubChem CID 55052993) has the molecular formula C14H13F2N3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-amino-1-[(2,4-difluorophenyl)methyl]-4,5-dimethylpyrrole-3-carbonitrile.

Molecular Properties

Compound Name2-amino-1-[(2,4-difluorophenyl)methyl]-4,5-dimethylpyrrole-3-carbonitrile
PubChem CID55052993
Molecular FormulaC14H13F2N3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name2-amino-1-[(2,4-difluorophenyl)methyl]-4,5-dimethylpyrrole-3-carbonitrile
SMILESCc1c(C#N)c(N)n(Cc2ccc(F)cc2F)c1C
InChIInChI=1S/C14H13F2N3/c1-8-9(2)19(14(18)12(8)6-17)7-10-3-4-11(15)5-13(10)16/h3-5H,7,18H2,1-2H3
InChIKeyOWDVECLTGBTQQL-UHFFFAOYSA-N
XLogP2.89
TPSA54.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-[(2,4-dichlorophenyl)methyl]-4,5-dimethylpyrrole-3-carbonitrile
CID 71670443
1-[(2,4-difluorophenyl)methyl]-2,5-dimethylpyrrole
CID 19986378
2-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4,5-dimethylpyrrole-3-carbonitrile
CID 2743834
2-amino-1-(2,2-difluoroethyl)-4,5-dimethylpyrrole-3-carbonitrile
CID 115408294
2-amino-1-(4-fluoro-2-methylphenyl)-4,5-dimethylpyrrole-3-carbonitrile
CID 43159131
2-amino-1-[(2,4-difluorophenyl)methyl]benzimidazole-4-carbonitrile
CID 104718933
2-amino-4,5-dimethyl-1-(2-phenoxyethyl)pyrrole-3-carbonitrile
CID 54949070
1-[(2,4-difluorophenyl)methyl]-5-methyltriazol-4-amine
CID 79541938
2-amino-1-(2-fluorophenyl)-4,5-dimethylpyrrole-3-carbonitrile
CID 13072951
1-[(2,4-difluorophenyl)methyl]-6-[5-(4-hydroxy-3,5-dimethylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 59726609
2-amino-1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-4,5-dimethylpyrrole-3-carbonitrile
CID 114128591
4-[(3-amino-5-methylpyrazol-1-yl)methyl]-3-fluorobenzonitrile
CID 114253283

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(2,4-difluorophenyl)methyl]-4,5-dimethylpyrrole-3-carbonitrile?
The IUPAC name of 2-amino-1-[(2,4-difluorophenyl)methyl]-4,5-dimethylpyrrole-3-carbonitrile (CID 55052993) is 2-amino-1-[(2,4-difluorophenyl)methyl]-4,5-dimethylpyrrole-3-carbonitrile.
What is the SMILES notation for 2-amino-1-[(2,4-difluorophenyl)methyl]-4,5-dimethylpyrrole-3-carbonitrile?
The canonical SMILES for 2-amino-1-[(2,4-difluorophenyl)methyl]-4,5-dimethylpyrrole-3-carbonitrile is Cc1c(C#N)c(N)n(Cc2ccc(F)cc2F)c1C.
What is the InChIKey of 2-amino-1-[(2,4-difluorophenyl)methyl]-4,5-dimethylpyrrole-3-carbonitrile?
The InChIKey is OWDVECLTGBTQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2N3/c1-8-9(2)19(14(18)12(8)6-17)7-10-3-4-11(15)5-13(10)16/h3-5H,7,18H2,1-2H3.
What are the key properties of 2-amino-1-[(2,4-difluorophenyl)methyl]-4,5-dimethylpyrrole-3-carbonitrile?
2-amino-1-[(2,4-difluorophenyl)methyl]-4,5-dimethylpyrrole-3-carbonitrile has a molecular weight of 261.28 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[(2,4-difluorophenyl)methyl]-4,5-dimethylpyrrole-3-carbonitrile is sourced from PubChem (CID 55052993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).