1-[2-(3-pyridin-4-ylprop-2-ynoxy)ethyl]imidazo[4,5-c]quinolin-4-amine;bis(2,2,2-trifluoroacetic acid)

C24H19F6N5O5 — CID 10325717

IUPAC1-[2-(3-pyridin-4-ylprop-2-ynoxy)ethyl]imidazo[4,5-c]quinolin-4-amine;bis(2,2,2-trifluoroacetic acid)
SMILESNc1nc2ccccc2c2c1ncn2CCOCC#Cc1ccncc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H17N5O.2C2HF3O2/c21-20-18-19(16-5-1-2-6-17(16)24-20)25(14-23-18)11-13-26-12-3-4-15-7-9-22-10-8-15;2*3-2(4,5)1(6)7/h1-2,5-10,14H,11-13H2,(H2,21,24);2*(H,6,7)
InChIKeyHRHDHSIYDHDVMN-UHFFFAOYSA-N
MW571.43 g/mol
LogP3.90
Rot. Bonds4

About 1-[2-(3-pyridin-4-ylprop-2-ynoxy)ethyl]imidazo[4,5-c]quinolin-4-amine;bis(2,2,2-trifluoroacetic acid)

1-[2-(3-pyridin-4-ylprop-2-ynoxy)ethyl]imidazo[4,5-c]quinolin-4-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 10325717) has the molecular formula C24H19F6N5O5 and a molecular weight of 571.43 g/mol. Its IUPAC name is 1-[2-(3-pyridin-4-ylprop-2-ynoxy)ethyl]imidazo[4,5-c]quinolin-4-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[2-(3-pyridin-4-ylprop-2-ynoxy)ethyl]imidazo[4,5-c]quinolin-4-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID10325717
Molecular FormulaC24H19F6N5O5
Molecular Weight571.43 g/mol
Exact Mass571.13
IUPAC Name1-[2-(3-pyridin-4-ylprop-2-ynoxy)ethyl]imidazo[4,5-c]quinolin-4-amine;bis(2,2,2-trifluoroacetic acid)
SMILESNc1nc2ccccc2c2c1ncn2CCOCC#Cc1ccncc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H17N5O.2C2HF3O2/c21-20-18-19(16-5-1-2-6-17(16)24-20)25(14-23-18)11-13-26-12-3-4-15-7-9-22-10-8-15;2*3-2(4,5)1(6)7/h1-2,5-10,14H,11-13H2,(H2,21,24);2*(H,6,7)
InChIKeyHRHDHSIYDHDVMN-UHFFFAOYSA-N
XLogP3.90
TPSA153.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.43
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-pyridin-4-ylprop-2-ynoxy)ethyl]imidazo[4,5-c]quinolin-4-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-[2-(3-pyridin-4-ylprop-2-ynoxy)ethyl]imidazo[4,5-c]quinolin-4-amine;bis(2,2,2-trifluoroacetic acid) (CID 10325717) is 1-[2-(3-pyridin-4-ylprop-2-ynoxy)ethyl]imidazo[4,5-c]quinolin-4-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-[2-(3-pyridin-4-ylprop-2-ynoxy)ethyl]imidazo[4,5-c]quinolin-4-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[2-(3-pyridin-4-ylprop-2-ynoxy)ethyl]imidazo[4,5-c]quinolin-4-amine;bis(2,2,2-trifluoroacetic acid) is Nc1nc2ccccc2c2c1ncn2CCOCC#Cc1ccncc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[2-(3-pyridin-4-ylprop-2-ynoxy)ethyl]imidazo[4,5-c]quinolin-4-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is HRHDHSIYDHDVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O.2C2HF3O2/c21-20-18-19(16-5-1-2-6-17(16)24-20)25(14-23-18)11-13-26-12-3-4-15-7-9-22-10-8-15;2*3-2(4,5)1(6)7/h1-2,5-10,14H,11-13H2,(H2,21,24);2*(H,6,7).
What are the key properties of 1-[2-(3-pyridin-4-ylprop-2-ynoxy)ethyl]imidazo[4,5-c]quinolin-4-amine;bis(2,2,2-trifluoroacetic acid)?
1-[2-(3-pyridin-4-ylprop-2-ynoxy)ethyl]imidazo[4,5-c]quinolin-4-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 571.43 g/mol, XLogP of 3.90, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-pyridin-4-ylprop-2-ynoxy)ethyl]imidazo[4,5-c]quinolin-4-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 10325717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).