6-[4-[2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile

C24H22F3N7O3 — CID 67100530

IUPAC6-[4-[2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile
SMILESCn1cnc2c(C#N)nc(-c3ccc(OCCN4C(=O)NC5(CCNCC5)C4=O)c(C(F)(F)F)c3)cc21
InChIInChI=1S/C24H22F3N7O3/c1-33-13-30-20-17(12-28)31-16(11-18(20)33)14-2-3-19(15(10-14)24(25,26)27)37-9-8-34-21(35)23(32-22(34)36)4-6-29-7-5-23/h2-3,10-11,13,29H,4-9H2,1H3,(H,32,36)
InChIKeyRRWKGNWZROHSKY-UHFFFAOYSA-N
MW513.48 g/mol
LogP2.58
Rot. Bonds5

About 6-[4-[2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile

6-[4-[2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile (PubChem CID 67100530) has the molecular formula C24H22F3N7O3 and a molecular weight of 513.48 g/mol. Its IUPAC name is 6-[4-[2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile.

Molecular Properties

Compound Name6-[4-[2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile
PubChem CID67100530
Molecular FormulaC24H22F3N7O3
Molecular Weight513.48 g/mol
Exact Mass513.17
IUPAC Name6-[4-[2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile
SMILESCn1cnc2c(C#N)nc(-c3ccc(OCCN4C(=O)NC5(CCNCC5)C4=O)c(C(F)(F)F)c3)cc21
InChIInChI=1S/C24H22F3N7O3/c1-33-13-30-20-17(12-28)31-16(11-18(20)33)14-2-3-19(15(10-14)24(25,26)27)37-9-8-34-21(35)23(32-22(34)36)4-6-29-7-5-23/h2-3,10-11,13,29H,4-9H2,1H3,(H,32,36)
InChIKeyRRWKGNWZROHSKY-UHFFFAOYSA-N
XLogP2.58
TPSA125.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.48
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[4-[2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile?
The IUPAC name of 6-[4-[2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile (CID 67100530) is 6-[4-[2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile.
What is the SMILES notation for 6-[4-[2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile?
The canonical SMILES for 6-[4-[2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile is Cn1cnc2c(C#N)nc(-c3ccc(OCCN4C(=O)NC5(CCNCC5)C4=O)c(C(F)(F)F)c3)cc21.
What is the InChIKey of 6-[4-[2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile?
The InChIKey is RRWKGNWZROHSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N7O3/c1-33-13-30-20-17(12-28)31-16(11-18(20)33)14-2-3-19(15(10-14)24(25,26)27)37-9-8-34-21(35)23(32-22(34)36)4-6-29-7-5-23/h2-3,10-11,13,29H,4-9H2,1H3,(H,32,36).
What are the key properties of 6-[4-[2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile?
6-[4-[2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile has a molecular weight of 513.48 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile is sourced from PubChem (CID 67100530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).