2-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4,5-dimethylpyrrole-3-carbonitrile

C16H13F6N3 — CID 2743834

IUPAC2-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4,5-dimethylpyrrole-3-carbonitrile
SMILESCc1c(C#N)c(N)n(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1C
InChIInChI=1S/C16H13F6N3/c1-8-9(2)25(14(24)13(8)6-23)7-10-3-11(15(17,18)19)5-12(4-10)16(20,21)22/h3-5H,7,24H2,1-2H3
InChIKeyMKKBFGIRTJZFGB-UHFFFAOYSA-N
MW361.29 g/mol
LogP4.64
Rot. Bonds2

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

2-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4,5-dimethylpyrrole-3-carbonitrile (PubChem CID 2743834) has the molecular formula C16H13F6N3 and a molecular weight of 361.29 g/mol. Its IUPAC name is 2-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4,5-dimethylpyrrole-3-carbonitrile.

Molecular Properties

Compound Name2-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4,5-dimethylpyrrole-3-carbonitrile
PubChem CID2743834
Molecular FormulaC16H13F6N3
Molecular Weight361.29 g/mol
Exact Mass361.10
IUPAC Name2-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4,5-dimethylpyrrole-3-carbonitrile
SMILESCc1c(C#N)c(N)n(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1C
InChIInChI=1S/C16H13F6N3/c1-8-9(2)25(14(24)13(8)6-23)7-10-3-11(15(17,18)19)5-12(4-10)16(20,21)22/h3-5H,7,24H2,1-2H3
InChIKeyMKKBFGIRTJZFGB-UHFFFAOYSA-N
XLogP4.64
TPSA54.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.29
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4,5-dimethylpyrrole-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4,5-dimethylpyrrole-3-carbonitrile?
The IUPAC name of 2-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4,5-dimethylpyrrole-3-carbonitrile (CID 2743834) is 2-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4,5-dimethylpyrrole-3-carbonitrile.
What is the SMILES notation for 2-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4,5-dimethylpyrrole-3-carbonitrile?
The canonical SMILES for 2-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4,5-dimethylpyrrole-3-carbonitrile is Cc1c(C#N)c(N)n(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1C.
What is the InChIKey of 2-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4,5-dimethylpyrrole-3-carbonitrile?
The InChIKey is MKKBFGIRTJZFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F6N3/c1-8-9(2)25(14(24)13(8)6-23)7-10-3-11(15(17,18)19)5-12(4-10)16(20,21)22/h3-5H,7,24H2,1-2H3.
What are the key properties of 2-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4,5-dimethylpyrrole-3-carbonitrile?
2-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4,5-dimethylpyrrole-3-carbonitrile has a molecular weight of 361.29 g/mol, XLogP of 4.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4,5-dimethylpyrrole-3-carbonitrile is sourced from PubChem (CID 2743834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).