[8-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-[6-(2-cyanopropan-2-yl)-3-pyridinyl]imidazo[4,5-c]quinolin-2-yl]cyanamide

C26H18F3N9 — CID 56598581

IUPAC[8-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-[6-(2-cyanopropan-2-yl)-3-pyridinyl]imidazo[4,5-c]quinolin-2-yl]cyanamide
SMILESCC(C)(C#N)c1ccc(-n2c(NC#N)nc3cnc4ccc(-c5cnc(N)c(C(F)(F)F)c5)cc4c32)cn1
InChIInChI=1S/C26H18F3N9/c1-25(2,12-30)21-6-4-16(10-34-21)38-22-17-7-14(15-8-18(26(27,28)29)23(32)35-9-15)3-5-19(17)33-11-20(22)37-24(38)36-13-31/h3-11H,1-2H3,(H2,32,35)(H,36,37)
InChIKeyMMKLYIWKZVABTA-UHFFFAOYSA-N
MW513.49 g/mol
LogP5.33
Rot. Bonds4

About [8-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-[6-(2-cyanopropan-2-yl)-3-pyridinyl]imidazo[4,5-c]quinolin-2-yl]cyanamide

[8-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-[6-(2-cyanopropan-2-yl)-3-pyridinyl]imidazo[4,5-c]quinolin-2-yl]cyanamide (PubChem CID 56598581) has the molecular formula C26H18F3N9 and a molecular weight of 513.49 g/mol. Its IUPAC name is [8-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-[6-(2-cyanopropan-2-yl)-3-pyridinyl]imidazo[4,5-c]quinolin-2-yl]cyanamide.

Molecular Properties

Compound Name[8-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-[6-(2-cyanopropan-2-yl)-3-pyridinyl]imidazo[4,5-c]quinolin-2-yl]cyanamide
PubChem CID56598581
Molecular FormulaC26H18F3N9
Molecular Weight513.49 g/mol
Exact Mass513.16
IUPAC Name[8-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-[6-(2-cyanopropan-2-yl)-3-pyridinyl]imidazo[4,5-c]quinolin-2-yl]cyanamide
SMILESCC(C)(C#N)c1ccc(-n2c(NC#N)nc3cnc4ccc(-c5cnc(N)c(C(F)(F)F)c5)cc4c32)cn1
InChIInChI=1S/C26H18F3N9/c1-25(2,12-30)21-6-4-16(10-34-21)38-22-17-7-14(15-8-18(26(27,28)29)23(32)35-9-15)3-5-19(17)33-11-20(22)37-24(38)36-13-31/h3-11H,1-2H3,(H2,32,35)(H,36,37)
InChIKeyMMKLYIWKZVABTA-UHFFFAOYSA-N
XLogP5.33
TPSA142.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.49
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

[8-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]imidazo[4,5-c]quinolin-2-ylidene]cyanamide
CID 56598039
2-methyl-2-[5-[2-methyl-8-(1H-pyrrolo[2,3-b]pyridin-6-yl)imidazo[4,5-c]quinolin-1-yl]-2-pyridinyl]propanenitrile
CID 167312187
[1-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-3-methyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-c]quinolin-2-ylidene]cyanamide
CID 56599117
8-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-one
CID 57344810
2-methyl-2-[5-[3-methyl-8-[4-(trifluoromethyl)phenyl]-2H-imidazo[4,5-c]quinolin-1-yl]-2-pyridinyl]propanenitrile
CID 150618707
2-[4-[8-(4-aminophenyl)-2-methylimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile
CID 175554808
2-[5-[8-(5-fluoro-2-methoxyphenyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-pyridinyl]-2-methylpropanenitrile
CID 57345102
2-[4-(8-bromo-2-hydrazinylimidazo[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile
CID 135221688
4-[2-cyanoimino-1-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-3-methylimidazo[4,5-c]quinolin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 87097721
3-[4-[8-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-cyanoimino-3-methylimidazo[4,5-c]quinolin-1-yl]phenyl]-3-(2-ethoxy-2-oxoethyl)azetidine-1-carboxylic acid
CID 90422673
5-(1-phenylimidazo[4,5-c]cinnolin-8-yl)-3-(trifluoromethyl)pyridin-2-amine
CID 141324047
[1-(6-methoxy-3-pyridinyl)-3-methyl-8-[3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-ylidene]cyanamide
CID 56599113

Frequently Asked Questions

What is the IUPAC name of [8-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-[6-(2-cyanopropan-2-yl)-3-pyridinyl]imidazo[4,5-c]quinolin-2-yl]cyanamide?
The IUPAC name of [8-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-[6-(2-cyanopropan-2-yl)-3-pyridinyl]imidazo[4,5-c]quinolin-2-yl]cyanamide (CID 56598581) is [8-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-[6-(2-cyanopropan-2-yl)-3-pyridinyl]imidazo[4,5-c]quinolin-2-yl]cyanamide.
What is the SMILES notation for [8-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-[6-(2-cyanopropan-2-yl)-3-pyridinyl]imidazo[4,5-c]quinolin-2-yl]cyanamide?
The canonical SMILES for [8-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-[6-(2-cyanopropan-2-yl)-3-pyridinyl]imidazo[4,5-c]quinolin-2-yl]cyanamide is CC(C)(C#N)c1ccc(-n2c(NC#N)nc3cnc4ccc(-c5cnc(N)c(C(F)(F)F)c5)cc4c32)cn1.
What is the InChIKey of [8-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-[6-(2-cyanopropan-2-yl)-3-pyridinyl]imidazo[4,5-c]quinolin-2-yl]cyanamide?
The InChIKey is MMKLYIWKZVABTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F3N9/c1-25(2,12-30)21-6-4-16(10-34-21)38-22-17-7-14(15-8-18(26(27,28)29)23(32)35-9-15)3-5-19(17)33-11-20(22)37-24(38)36-13-31/h3-11H,1-2H3,(H2,32,35)(H,36,37).
What are the key properties of [8-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-[6-(2-cyanopropan-2-yl)-3-pyridinyl]imidazo[4,5-c]quinolin-2-yl]cyanamide?
[8-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-[6-(2-cyanopropan-2-yl)-3-pyridinyl]imidazo[4,5-c]quinolin-2-yl]cyanamide has a molecular weight of 513.49 g/mol, XLogP of 5.33, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-[6-(2-cyanopropan-2-yl)-3-pyridinyl]imidazo[4,5-c]quinolin-2-yl]cyanamide is sourced from PubChem (CID 56598581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).