5-(2,6-diethylphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolo[2,3-c]pyridine

C25H23F3N2O — CID 67152678

IUPAC5-(2,6-diethylphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolo[2,3-c]pyridine
SMILESCCc1cccc(CC)c1-c1cc2ccn(Cc3ccc(OC(F)(F)F)cc3)c2cn1
InChIInChI=1S/C25H23F3N2O/c1-3-18-6-5-7-19(4-2)24(18)22-14-20-12-13-30(23(20)15-29-22)16-17-8-10-21(11-9-17)31-25(26,27)28/h5-15H,3-4,16H2,1-2H3
InChIKeyCCWXFVRRIHYPGD-UHFFFAOYSA-N
MW424.47 g/mol
LogP6.78
Rot. Bonds6

About 5-(2,6-diethylphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolo[2,3-c]pyridine

5-(2,6-diethylphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolo[2,3-c]pyridine (PubChem CID 67152678) has the molecular formula C25H23F3N2O and a molecular weight of 424.47 g/mol. Its IUPAC name is 5-(2,6-diethylphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolo[2,3-c]pyridine.

Molecular Properties

Compound Name5-(2,6-diethylphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolo[2,3-c]pyridine
PubChem CID67152678
Molecular FormulaC25H23F3N2O
Molecular Weight424.47 g/mol
Exact Mass424.18
IUPAC Name5-(2,6-diethylphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolo[2,3-c]pyridine
SMILESCCc1cccc(CC)c1-c1cc2ccn(Cc3ccc(OC(F)(F)F)cc3)c2cn1
InChIInChI=1S/C25H23F3N2O/c1-3-18-6-5-7-19(4-2)24(18)22-14-20-12-13-30(23(20)15-29-22)16-17-8-10-21(11-9-17)31-25(26,27)28/h5-15H,3-4,16H2,1-2H3
InChIKeyCCWXFVRRIHYPGD-UHFFFAOYSA-N
XLogP6.78
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.47
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2,6-diethylphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolo[2,3-c]pyridine?
The IUPAC name of 5-(2,6-diethylphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolo[2,3-c]pyridine (CID 67152678) is 5-(2,6-diethylphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolo[2,3-c]pyridine.
What is the SMILES notation for 5-(2,6-diethylphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolo[2,3-c]pyridine?
The canonical SMILES for 5-(2,6-diethylphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolo[2,3-c]pyridine is CCc1cccc(CC)c1-c1cc2ccn(Cc3ccc(OC(F)(F)F)cc3)c2cn1.
What is the InChIKey of 5-(2,6-diethylphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolo[2,3-c]pyridine?
The InChIKey is CCWXFVRRIHYPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O/c1-3-18-6-5-7-19(4-2)24(18)22-14-20-12-13-30(23(20)15-29-22)16-17-8-10-21(11-9-17)31-25(26,27)28/h5-15H,3-4,16H2,1-2H3.
What are the key properties of 5-(2,6-diethylphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolo[2,3-c]pyridine?
5-(2,6-diethylphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolo[2,3-c]pyridine has a molecular weight of 424.47 g/mol, XLogP of 6.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-diethylphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolo[2,3-c]pyridine is sourced from PubChem (CID 67152678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).