6-N-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)phenyl]-2-N-[4-(trifluoromethyl)phenyl]pyridine-2,6-diamine

C23H20F3N5O — CID 68629643

IUPAC6-N-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)phenyl]-2-N-[4-(trifluoromethyl)phenyl]pyridine-2,6-diamine
SMILESCOc1cc(Nc2cccc(Nc3ccc(C(F)(F)F)cc3)n2)ccc1-c1ncc(C)[nH]1
InChIInChI=1S/C23H20F3N5O/c1-14-13-27-22(28-14)18-11-10-17(12-19(18)32-2)30-21-5-3-4-20(31-21)29-16-8-6-15(7-9-16)23(24,25)26/h3-13H,1-2H3,(H,27,28)(H2,29,30,31)
InChIKeyQNUVZOJMCNUQPJ-UHFFFAOYSA-N
MW439.44 g/mol
LogP6.29
Rot. Bonds6

About 6-N-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)phenyl]-2-N-[4-(trifluoromethyl)phenyl]pyridine-2,6-diamine

6-N-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)phenyl]-2-N-[4-(trifluoromethyl)phenyl]pyridine-2,6-diamine (PubChem CID 68629643) has the molecular formula C23H20F3N5O and a molecular weight of 439.44 g/mol. Its IUPAC name is 6-N-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)phenyl]-2-N-[4-(trifluoromethyl)phenyl]pyridine-2,6-diamine.

Molecular Properties

Compound Name6-N-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)phenyl]-2-N-[4-(trifluoromethyl)phenyl]pyridine-2,6-diamine
PubChem CID68629643
Molecular FormulaC23H20F3N5O
Molecular Weight439.44 g/mol
Exact Mass439.16
IUPAC Name6-N-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)phenyl]-2-N-[4-(trifluoromethyl)phenyl]pyridine-2,6-diamine
SMILESCOc1cc(Nc2cccc(Nc3ccc(C(F)(F)F)cc3)n2)ccc1-c1ncc(C)[nH]1
InChIInChI=1S/C23H20F3N5O/c1-14-13-27-22(28-14)18-11-10-17(12-19(18)32-2)30-21-5-3-4-20(31-21)29-16-8-6-15(7-9-16)23(24,25)26/h3-13H,1-2H3,(H,27,28)(H2,29,30,31)
InChIKeyQNUVZOJMCNUQPJ-UHFFFAOYSA-N
XLogP6.29
TPSA74.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.44
LogP ≤ 56.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-N-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)phenyl]-2-N-[4-(trifluoromethyl)phenyl]pyridine-2,6-diamine?
The IUPAC name of 6-N-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)phenyl]-2-N-[4-(trifluoromethyl)phenyl]pyridine-2,6-diamine (CID 68629643) is 6-N-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)phenyl]-2-N-[4-(trifluoromethyl)phenyl]pyridine-2,6-diamine.
What is the SMILES notation for 6-N-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)phenyl]-2-N-[4-(trifluoromethyl)phenyl]pyridine-2,6-diamine?
The canonical SMILES for 6-N-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)phenyl]-2-N-[4-(trifluoromethyl)phenyl]pyridine-2,6-diamine is COc1cc(Nc2cccc(Nc3ccc(C(F)(F)F)cc3)n2)ccc1-c1ncc(C)[nH]1.
What is the InChIKey of 6-N-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)phenyl]-2-N-[4-(trifluoromethyl)phenyl]pyridine-2,6-diamine?
The InChIKey is QNUVZOJMCNUQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O/c1-14-13-27-22(28-14)18-11-10-17(12-19(18)32-2)30-21-5-3-4-20(31-21)29-16-8-6-15(7-9-16)23(24,25)26/h3-13H,1-2H3,(H,27,28)(H2,29,30,31).
What are the key properties of 6-N-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)phenyl]-2-N-[4-(trifluoromethyl)phenyl]pyridine-2,6-diamine?
6-N-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)phenyl]-2-N-[4-(trifluoromethyl)phenyl]pyridine-2,6-diamine has a molecular weight of 439.44 g/mol, XLogP of 6.29, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)phenyl]-2-N-[4-(trifluoromethyl)phenyl]pyridine-2,6-diamine is sourced from PubChem (CID 68629643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).