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

C21H18F3N5O — CID 155556762

IUPAC2-N-benzyl-1-methyl-6-N-[4-(trifluoromethoxy)phenyl]imidazo[4,5-c]pyridine-2,6-diamine
SMILESCn1c(NCc2ccccc2)nc2cnc(Nc3ccc(OC(F)(F)F)cc3)cc21
InChIInChI=1S/C21H18F3N5O/c1-29-18-11-19(27-15-7-9-16(10-8-15)30-21(22,23)24)25-13-17(18)28-20(29)26-12-14-5-3-2-4-6-14/h2-11,13H,12H2,1H3,(H,25,27)(H,26,28)
InChIKeySVAMQEYRRZGRFV-UHFFFAOYSA-N
MW413.40 g/mol
LogP5.22
Rot. Bonds6

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

2-N-benzyl-1-methyl-6-N-[4-(trifluoromethoxy)phenyl]imidazo[4,5-c]pyridine-2,6-diamine (PubChem CID 155556762) has the molecular formula C21H18F3N5O and a molecular weight of 413.40 g/mol. Its IUPAC name is 2-N-benzyl-1-methyl-6-N-[4-(trifluoromethoxy)phenyl]imidazo[4,5-c]pyridine-2,6-diamine.

Molecular Properties

Compound Name2-N-benzyl-1-methyl-6-N-[4-(trifluoromethoxy)phenyl]imidazo[4,5-c]pyridine-2,6-diamine
PubChem CID155556762
Molecular FormulaC21H18F3N5O
Molecular Weight413.40 g/mol
Exact Mass413.15
IUPAC Name2-N-benzyl-1-methyl-6-N-[4-(trifluoromethoxy)phenyl]imidazo[4,5-c]pyridine-2,6-diamine
SMILESCn1c(NCc2ccccc2)nc2cnc(Nc3ccc(OC(F)(F)F)cc3)cc21
InChIInChI=1S/C21H18F3N5O/c1-29-18-11-19(27-15-7-9-16(10-8-15)30-21(22,23)24)25-13-17(18)28-20(29)26-12-14-5-3-2-4-6-14/h2-11,13H,12H2,1H3,(H,25,27)(H,26,28)
InChIKeySVAMQEYRRZGRFV-UHFFFAOYSA-N
XLogP5.22
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 ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-benzyl-1-methyl-6-N-[4-(trifluoromethoxy)phenyl]imidazo[4,5-c]pyridine-2,6-diamine?
The IUPAC name of 2-N-benzyl-1-methyl-6-N-[4-(trifluoromethoxy)phenyl]imidazo[4,5-c]pyridine-2,6-diamine (CID 155556762) is 2-N-benzyl-1-methyl-6-N-[4-(trifluoromethoxy)phenyl]imidazo[4,5-c]pyridine-2,6-diamine.
What is the SMILES notation for 2-N-benzyl-1-methyl-6-N-[4-(trifluoromethoxy)phenyl]imidazo[4,5-c]pyridine-2,6-diamine?
The canonical SMILES for 2-N-benzyl-1-methyl-6-N-[4-(trifluoromethoxy)phenyl]imidazo[4,5-c]pyridine-2,6-diamine is Cn1c(NCc2ccccc2)nc2cnc(Nc3ccc(OC(F)(F)F)cc3)cc21.
What is the InChIKey of 2-N-benzyl-1-methyl-6-N-[4-(trifluoromethoxy)phenyl]imidazo[4,5-c]pyridine-2,6-diamine?
The InChIKey is SVAMQEYRRZGRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O/c1-29-18-11-19(27-15-7-9-16(10-8-15)30-21(22,23)24)25-13-17(18)28-20(29)26-12-14-5-3-2-4-6-14/h2-11,13H,12H2,1H3,(H,25,27)(H,26,28).
What are the key properties of 2-N-benzyl-1-methyl-6-N-[4-(trifluoromethoxy)phenyl]imidazo[4,5-c]pyridine-2,6-diamine?
2-N-benzyl-1-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 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-benzyl-1-methyl-6-N-[4-(trifluoromethoxy)phenyl]imidazo[4,5-c]pyridine-2,6-diamine is sourced from PubChem (CID 155556762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).