N-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide

C22H21F3N6O2 — CID 23512706

IUPACN-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
SMILESNc1nc2ccccc2c2c1ncn2CCCCNC(=O)c1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/C22H21F3N6O2/c23-22(24,25)12-33-17-8-7-14(11-28-17)21(32)27-9-3-4-10-31-13-29-18-19(31)15-5-1-2-6-16(15)30-20(18)26/h1-2,5-8,11,13H,3-4,9-10,12H2,(H2,26,30)(H,27,32)
InChIKeyINKBMAFTIQZMHQ-UHFFFAOYSA-N
MW458.44 g/mol
LogP3.71
Rot. Bonds8

About N-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide

N-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide (PubChem CID 23512706) has the molecular formula C22H21F3N6O2 and a molecular weight of 458.44 g/mol. Its IUPAC name is N-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
PubChem CID23512706
Molecular FormulaC22H21F3N6O2
Molecular Weight458.44 g/mol
Exact Mass458.17
IUPAC NameN-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
SMILESNc1nc2ccccc2c2c1ncn2CCCCNC(=O)c1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/C22H21F3N6O2/c23-22(24,25)12-33-17-8-7-14(11-28-17)21(32)27-9-3-4-10-31-13-29-18-19(31)15-5-1-2-6-16(15)30-20(18)26/h1-2,5-8,11,13H,3-4,9-10,12H2,(H2,26,30)(H,27,32)
InChIKeyINKBMAFTIQZMHQ-UHFFFAOYSA-N
XLogP3.71
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 53.71
H-Bond Donors ≤ 52
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 N-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
The IUPAC name of N-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide (CID 23512706) is N-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide.
What is the SMILES notation for N-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
The canonical SMILES for N-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide is Nc1nc2ccccc2c2c1ncn2CCCCNC(=O)c1ccc(OCC(F)(F)F)nc1.
What is the InChIKey of N-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
The InChIKey is INKBMAFTIQZMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O2/c23-22(24,25)12-33-17-8-7-14(11-28-17)21(32)27-9-3-4-10-31-13-29-18-19(31)15-5-1-2-6-16(15)30-20(18)26/h1-2,5-8,11,13H,3-4,9-10,12H2,(H2,26,30)(H,27,32).
What are the key properties of N-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
N-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide has a molecular weight of 458.44 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide is sourced from PubChem (CID 23512706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).