2-tert-butyl-7-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]pyrrolo[2,3-d]pyrimidine

C15H16F3N5 — CID 141417413

IUPAC2-tert-butyl-7-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]pyrrolo[2,3-d]pyrimidine
SMILESCC(C)(C)c1ncc2ccn(Cc3cn[nH]c3C(F)(F)F)c2n1
InChIInChI=1S/C15H16F3N5/c1-14(2,3)13-19-6-9-4-5-23(12(9)21-13)8-10-7-20-22-11(10)15(16,17)18/h4-7H,8H2,1-3H3,(H,20,22)
InChIKeySFAFODHVAUXGKI-UHFFFAOYSA-N
MW323.32 g/mol
LogP3.52
Rot. Bonds2

About 2-tert-butyl-7-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]pyrrolo[2,3-d]pyrimidine

2-tert-butyl-7-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]pyrrolo[2,3-d]pyrimidine (PubChem CID 141417413) has the molecular formula C15H16F3N5 and a molecular weight of 323.32 g/mol. Its IUPAC name is 2-tert-butyl-7-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-tert-butyl-7-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]pyrrolo[2,3-d]pyrimidine
PubChem CID141417413
Molecular FormulaC15H16F3N5
Molecular Weight323.32 g/mol
Exact Mass323.14
IUPAC Name2-tert-butyl-7-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]pyrrolo[2,3-d]pyrimidine
SMILESCC(C)(C)c1ncc2ccn(Cc3cn[nH]c3C(F)(F)F)c2n1
InChIInChI=1S/C15H16F3N5/c1-14(2,3)13-19-6-9-4-5-23(12(9)21-13)8-10-7-20-22-11(10)15(16,17)18/h4-7H,8H2,1-3H3,(H,20,22)
InChIKeySFAFODHVAUXGKI-UHFFFAOYSA-N
XLogP3.52
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-tert-butyl-7-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]pyrrolo[2,3-d]pyrimidine 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-tert-butyl-7-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 2-tert-butyl-7-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]pyrrolo[2,3-d]pyrimidine (CID 141417413) is 2-tert-butyl-7-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 2-tert-butyl-7-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 2-tert-butyl-7-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]pyrrolo[2,3-d]pyrimidine is CC(C)(C)c1ncc2ccn(Cc3cn[nH]c3C(F)(F)F)c2n1.
What is the InChIKey of 2-tert-butyl-7-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]pyrrolo[2,3-d]pyrimidine?
The InChIKey is SFAFODHVAUXGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N5/c1-14(2,3)13-19-6-9-4-5-23(12(9)21-13)8-10-7-20-22-11(10)15(16,17)18/h4-7H,8H2,1-3H3,(H,20,22).
What are the key properties of 2-tert-butyl-7-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]pyrrolo[2,3-d]pyrimidine?
2-tert-butyl-7-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]pyrrolo[2,3-d]pyrimidine has a molecular weight of 323.32 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-7-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 141417413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).