1-methyl-6-[4-[2-(2-oxopiperazin-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile

C21H19F3N6O2 — CID 67101259

IUPAC1-methyl-6-[4-[2-(2-oxopiperazin-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile
SMILESCn1cnc2c(C#N)nc(-c3ccc(OCCN4CCNCC4=O)c(C(F)(F)F)c3)cc21
InChIInChI=1S/C21H19F3N6O2/c1-29-12-27-20-16(10-25)28-15(9-17(20)29)13-2-3-18(14(8-13)21(22,23)24)32-7-6-30-5-4-26-11-19(30)31/h2-3,8-9,12,26H,4-7,11H2,1H3
InChIKeyFFDTULQROIXWRL-UHFFFAOYSA-N
MW444.42 g/mol
LogP2.34
Rot. Bonds5

About 1-methyl-6-[4-[2-(2-oxopiperazin-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile

1-methyl-6-[4-[2-(2-oxopiperazin-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile (PubChem CID 67101259) has the molecular formula C21H19F3N6O2 and a molecular weight of 444.42 g/mol. Its IUPAC name is 1-methyl-6-[4-[2-(2-oxopiperazin-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile.

Molecular Properties

Compound Name1-methyl-6-[4-[2-(2-oxopiperazin-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile
PubChem CID67101259
Molecular FormulaC21H19F3N6O2
Molecular Weight444.42 g/mol
Exact Mass444.15
IUPAC Name1-methyl-6-[4-[2-(2-oxopiperazin-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile
SMILESCn1cnc2c(C#N)nc(-c3ccc(OCCN4CCNCC4=O)c(C(F)(F)F)c3)cc21
InChIInChI=1S/C21H19F3N6O2/c1-29-12-27-20-16(10-25)28-15(9-17(20)29)13-2-3-18(14(8-13)21(22,23)24)32-7-6-30-5-4-26-11-19(30)31/h2-3,8-9,12,26H,4-7,11H2,1H3
InChIKeyFFDTULQROIXWRL-UHFFFAOYSA-N
XLogP2.34
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.42
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-[4-[2-(2-oxopiperazin-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile?
The IUPAC name of 1-methyl-6-[4-[2-(2-oxopiperazin-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile (CID 67101259) is 1-methyl-6-[4-[2-(2-oxopiperazin-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile.
What is the SMILES notation for 1-methyl-6-[4-[2-(2-oxopiperazin-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile?
The canonical SMILES for 1-methyl-6-[4-[2-(2-oxopiperazin-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile is Cn1cnc2c(C#N)nc(-c3ccc(OCCN4CCNCC4=O)c(C(F)(F)F)c3)cc21.
What is the InChIKey of 1-methyl-6-[4-[2-(2-oxopiperazin-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile?
The InChIKey is FFDTULQROIXWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O2/c1-29-12-27-20-16(10-25)28-15(9-17(20)29)13-2-3-18(14(8-13)21(22,23)24)32-7-6-30-5-4-26-11-19(30)31/h2-3,8-9,12,26H,4-7,11H2,1H3.
What are the key properties of 1-methyl-6-[4-[2-(2-oxopiperazin-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile?
1-methyl-6-[4-[2-(2-oxopiperazin-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile has a molecular weight of 444.42 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-[4-[2-(2-oxopiperazin-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile is sourced from PubChem (CID 67101259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).