1-benzyl-2-N-methyl-6-N-[4-(trifluoromethoxy)phenyl]imidazo[4,5-c]pyridine-2,6-diamine

C21H18F3N5O — CID 155556439

IUPAC1-benzyl-2-N-methyl-6-N-[4-(trifluoromethoxy)phenyl]imidazo[4,5-c]pyridine-2,6-diamine
SMILESCNc1nc2cnc(Nc3ccc(OC(F)(F)F)cc3)cc2n1Cc1ccccc1
InChIInChI=1S/C21H18F3N5O/c1-25-20-28-17-12-26-19(11-18(17)29(20)13-14-5-3-2-4-6-14)27-15-7-9-16(10-8-15)30-21(22,23)24/h2-12H,13H2,1H3,(H,25,28)(H,26,27)
InChIKeyMOYUPOXZMXCLAU-UHFFFAOYSA-N
MW413.40 g/mol
LogP5.16
Rot. Bonds6

About 1-benzyl-2-N-methyl-6-N-[4-(trifluoromethoxy)phenyl]imidazo[4,5-c]pyridine-2,6-diamine

1-benzyl-2-N-methyl-6-N-[4-(trifluoromethoxy)phenyl]imidazo[4,5-c]pyridine-2,6-diamine (PubChem CID 155556439) has the molecular formula C21H18F3N5O and a molecular weight of 413.40 g/mol. Its IUPAC name is 1-benzyl-2-N-methyl-6-N-[4-(trifluoromethoxy)phenyl]imidazo[4,5-c]pyridine-2,6-diamine.

Molecular Properties

Compound Name1-benzyl-2-N-methyl-6-N-[4-(trifluoromethoxy)phenyl]imidazo[4,5-c]pyridine-2,6-diamine
PubChem CID155556439
Molecular FormulaC21H18F3N5O
Molecular Weight413.40 g/mol
Exact Mass413.15
IUPAC Name1-benzyl-2-N-methyl-6-N-[4-(trifluoromethoxy)phenyl]imidazo[4,5-c]pyridine-2,6-diamine
SMILESCNc1nc2cnc(Nc3ccc(OC(F)(F)F)cc3)cc2n1Cc1ccccc1
InChIInChI=1S/C21H18F3N5O/c1-25-20-28-17-12-26-19(11-18(17)29(20)13-14-5-3-2-4-6-14)27-15-7-9-16(10-8-15)30-21(22,23)24/h2-12H,13H2,1H3,(H,25,28)(H,26,27)
InChIKeyMOYUPOXZMXCLAU-UHFFFAOYSA-N
XLogP5.16
TPSA64.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.40
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-N-methyl-6-N-[4-(trifluoromethoxy)phenyl]imidazo[4,5-c]pyridine-2,6-diamine?
The IUPAC name of 1-benzyl-2-N-methyl-6-N-[4-(trifluoromethoxy)phenyl]imidazo[4,5-c]pyridine-2,6-diamine (CID 155556439) is 1-benzyl-2-N-methyl-6-N-[4-(trifluoromethoxy)phenyl]imidazo[4,5-c]pyridine-2,6-diamine.
What is the SMILES notation for 1-benzyl-2-N-methyl-6-N-[4-(trifluoromethoxy)phenyl]imidazo[4,5-c]pyridine-2,6-diamine?
The canonical SMILES for 1-benzyl-2-N-methyl-6-N-[4-(trifluoromethoxy)phenyl]imidazo[4,5-c]pyridine-2,6-diamine is CNc1nc2cnc(Nc3ccc(OC(F)(F)F)cc3)cc2n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2-N-methyl-6-N-[4-(trifluoromethoxy)phenyl]imidazo[4,5-c]pyridine-2,6-diamine?
The InChIKey is MOYUPOXZMXCLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O/c1-25-20-28-17-12-26-19(11-18(17)29(20)13-14-5-3-2-4-6-14)27-15-7-9-16(10-8-15)30-21(22,23)24/h2-12H,13H2,1H3,(H,25,28)(H,26,27).
What are the key properties of 1-benzyl-2-N-methyl-6-N-[4-(trifluoromethoxy)phenyl]imidazo[4,5-c]pyridine-2,6-diamine?
1-benzyl-2-N-methyl-6-N-[4-(trifluoromethoxy)phenyl]imidazo[4,5-c]pyridine-2,6-diamine has a molecular weight of 413.40 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-N-methyl-6-N-[4-(trifluoromethoxy)phenyl]imidazo[4,5-c]pyridine-2,6-diamine is sourced from PubChem (CID 155556439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).