1-methyl-6-[4-[3-(4-oxoimidazolidin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile

C21H19F3N6O2 — CID 68631459

IUPAC1-methyl-6-[4-[3-(4-oxoimidazolidin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile
SMILESCn1cnc2c(C#N)nc(-c3ccc(OCCCN4CNC(=O)C4)c(C(F)(F)F)c3)cc21
InChIInChI=1S/C21H19F3N6O2/c1-29-11-27-20-16(9-25)28-15(8-17(20)29)13-3-4-18(14(7-13)21(22,23)24)32-6-2-5-30-10-19(31)26-12-30/h3-4,7-8,11H,2,5-6,10,12H2,1H3,(H,26,31)
InChIKeyBFXWNBPUMJLOSH-UHFFFAOYSA-N
MW444.42 g/mol
LogP2.68
Rot. Bonds6

About 1-methyl-6-[4-[3-(4-oxoimidazolidin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile

1-methyl-6-[4-[3-(4-oxoimidazolidin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile (PubChem CID 68631459) has the molecular formula C21H19F3N6O2 and a molecular weight of 444.42 g/mol. Its IUPAC name is 1-methyl-6-[4-[3-(4-oxoimidazolidin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile.

Molecular Properties

Compound Name1-methyl-6-[4-[3-(4-oxoimidazolidin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile
PubChem CID68631459
Molecular FormulaC21H19F3N6O2
Molecular Weight444.42 g/mol
Exact Mass444.15
IUPAC Name1-methyl-6-[4-[3-(4-oxoimidazolidin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile
SMILESCn1cnc2c(C#N)nc(-c3ccc(OCCCN4CNC(=O)C4)c(C(F)(F)F)c3)cc21
InChIInChI=1S/C21H19F3N6O2/c1-29-11-27-20-16(9-25)28-15(8-17(20)29)13-3-4-18(14(7-13)21(22,23)24)32-6-2-5-30-10-19(31)26-12-30/h3-4,7-8,11H,2,5-6,10,12H2,1H3,(H,26,31)
InChIKeyBFXWNBPUMJLOSH-UHFFFAOYSA-N
XLogP2.68
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.42
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-[4-[3-(4-oxoimidazolidin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile?
The IUPAC name of 1-methyl-6-[4-[3-(4-oxoimidazolidin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile (CID 68631459) is 1-methyl-6-[4-[3-(4-oxoimidazolidin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile.
What is the SMILES notation for 1-methyl-6-[4-[3-(4-oxoimidazolidin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile?
The canonical SMILES for 1-methyl-6-[4-[3-(4-oxoimidazolidin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile is Cn1cnc2c(C#N)nc(-c3ccc(OCCCN4CNC(=O)C4)c(C(F)(F)F)c3)cc21.
What is the InChIKey of 1-methyl-6-[4-[3-(4-oxoimidazolidin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile?
The InChIKey is BFXWNBPUMJLOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O2/c1-29-11-27-20-16(9-25)28-15(8-17(20)29)13-3-4-18(14(7-13)21(22,23)24)32-6-2-5-30-10-19(31)26-12-30/h3-4,7-8,11H,2,5-6,10,12H2,1H3,(H,26,31).
What are the key properties of 1-methyl-6-[4-[3-(4-oxoimidazolidin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile?
1-methyl-6-[4-[3-(4-oxoimidazolidin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile has a molecular weight of 444.42 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-[4-[3-(4-oxoimidazolidin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile is sourced from PubChem (CID 68631459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).