1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(7H-purin-6-yl)pyrrole-2-carbonitrile

C17H8ClF3N6 — CID 90034315

IUPAC1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(7H-purin-6-yl)pyrrole-2-carbonitrile
SMILESN#Cc1cc(-c2ncnc3nc[nH]c23)cn1-c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C17H8ClF3N6/c18-12-2-1-10(17(19,20)21)4-13(12)27-6-9(3-11(27)5-22)14-15-16(25-7-23-14)26-8-24-15/h1-4,6-8H,(H,23,24,25,26)
InChIKeyASRHEFMFBLHXTI-UHFFFAOYSA-N
MW388.74 g/mol
LogP4.35
Rot. Bonds2

About 1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(7H-purin-6-yl)pyrrole-2-carbonitrile

1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(7H-purin-6-yl)pyrrole-2-carbonitrile (PubChem CID 90034315) has the molecular formula C17H8ClF3N6 and a molecular weight of 388.74 g/mol. Its IUPAC name is 1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(7H-purin-6-yl)pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(7H-purin-6-yl)pyrrole-2-carbonitrile
PubChem CID90034315
Molecular FormulaC17H8ClF3N6
Molecular Weight388.74 g/mol
Exact Mass388.05
IUPAC Name1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(7H-purin-6-yl)pyrrole-2-carbonitrile
SMILESN#Cc1cc(-c2ncnc3nc[nH]c23)cn1-c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C17H8ClF3N6/c18-12-2-1-10(17(19,20)21)4-13(12)27-6-9(3-11(27)5-22)14-15-16(25-7-23-14)26-8-24-15/h1-4,6-8H,(H,23,24,25,26)
InChIKeyASRHEFMFBLHXTI-UHFFFAOYSA-N
XLogP4.35
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.74
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(7H-purin-6-yl)pyrrole-2-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 1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(7H-purin-6-yl)pyrrole-2-carbonitrile?
The IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(7H-purin-6-yl)pyrrole-2-carbonitrile (CID 90034315) is 1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(7H-purin-6-yl)pyrrole-2-carbonitrile.
What is the SMILES notation for 1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(7H-purin-6-yl)pyrrole-2-carbonitrile?
The canonical SMILES for 1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(7H-purin-6-yl)pyrrole-2-carbonitrile is N#Cc1cc(-c2ncnc3nc[nH]c23)cn1-c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(7H-purin-6-yl)pyrrole-2-carbonitrile?
The InChIKey is ASRHEFMFBLHXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8ClF3N6/c18-12-2-1-10(17(19,20)21)4-13(12)27-6-9(3-11(27)5-22)14-15-16(25-7-23-14)26-8-24-15/h1-4,6-8H,(H,23,24,25,26).
What are the key properties of 1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(7H-purin-6-yl)pyrrole-2-carbonitrile?
1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(7H-purin-6-yl)pyrrole-2-carbonitrile has a molecular weight of 388.74 g/mol, XLogP of 4.35, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(7H-purin-6-yl)pyrrole-2-carbonitrile is sourced from PubChem (CID 90034315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).