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

C25H24F3N7O3 — CID 25204402

IUPAC1-methyl-6-[4-[2-(8-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile
SMILESCN1CCC2(CC1)NC(=O)N(CCOc1ccc(-c3cc4c(ncn4C)c(C#N)n3)cc1C(F)(F)F)C2=O
InChIInChI=1S/C25H24F3N7O3/c1-33-7-5-24(6-8-33)22(36)35(23(37)32-24)9-10-38-20-4-3-15(11-16(20)25(26,27)28)17-12-19-21(18(13-29)31-17)30-14-34(19)2/h3-4,11-12,14H,5-10H2,1-2H3,(H,32,37)
InChIKeyIVJHMLDYXNBYPG-UHFFFAOYSA-N
MW527.51 g/mol
LogP2.92
Rot. Bonds5

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

1-methyl-6-[4-[2-(8-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile (PubChem CID 25204402) has the molecular formula C25H24F3N7O3 and a molecular weight of 527.51 g/mol. Its IUPAC name is 1-methyl-6-[4-[2-(8-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile.

Molecular Properties

Compound Name1-methyl-6-[4-[2-(8-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile
PubChem CID25204402
Molecular FormulaC25H24F3N7O3
Molecular Weight527.51 g/mol
Exact Mass527.19
IUPAC Name1-methyl-6-[4-[2-(8-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile
SMILESCN1CCC2(CC1)NC(=O)N(CCOc1ccc(-c3cc4c(ncn4C)c(C#N)n3)cc1C(F)(F)F)C2=O
InChIInChI=1S/C25H24F3N7O3/c1-33-7-5-24(6-8-33)22(36)35(23(37)32-24)9-10-38-20-4-3-15(11-16(20)25(26,27)28)17-12-19-21(18(13-29)31-17)30-14-34(19)2/h3-4,11-12,14H,5-10H2,1-2H3,(H,32,37)
InChIKeyIVJHMLDYXNBYPG-UHFFFAOYSA-N
XLogP2.92
TPSA116.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.51
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-[4-[2-(8-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile?
The IUPAC name of 1-methyl-6-[4-[2-(8-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile (CID 25204402) is 1-methyl-6-[4-[2-(8-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile.
What is the SMILES notation for 1-methyl-6-[4-[2-(8-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile?
The canonical SMILES for 1-methyl-6-[4-[2-(8-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile is CN1CCC2(CC1)NC(=O)N(CCOc1ccc(-c3cc4c(ncn4C)c(C#N)n3)cc1C(F)(F)F)C2=O.
What is the InChIKey of 1-methyl-6-[4-[2-(8-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile?
The InChIKey is IVJHMLDYXNBYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N7O3/c1-33-7-5-24(6-8-33)22(36)35(23(37)32-24)9-10-38-20-4-3-15(11-16(20)25(26,27)28)17-12-19-21(18(13-29)31-17)30-14-34(19)2/h3-4,11-12,14H,5-10H2,1-2H3,(H,32,37).
What are the key properties of 1-methyl-6-[4-[2-(8-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile?
1-methyl-6-[4-[2-(8-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile has a molecular weight of 527.51 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-[4-[2-(8-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile is sourced from PubChem (CID 25204402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).