2-(5-methylfuran-2-yl)-N-pyridin-3-ylquinoline-4-carboxamide;2,2,2-trifluoroacetic acid

C22H16F3N3O4 — CID 46238369

IUPAC2-(5-methylfuran-2-yl)-N-pyridin-3-ylquinoline-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(-c2cc(C(=O)Nc3cccnc3)c3ccccc3n2)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H15N3O2.C2HF3O2/c1-13-8-9-19(25-13)18-11-16(15-6-2-3-7-17(15)23-18)20(24)22-14-5-4-10-21-12-14;3-2(4,5)1(6)7/h2-12H,1H3,(H,22,24);(H,6,7)
InChIKeyXHRPERFTJOINTE-UHFFFAOYSA-N
MW443.38 g/mol
LogP5.08
Rot. Bonds3

About 2-(5-methylfuran-2-yl)-N-pyridin-3-ylquinoline-4-carboxamide;2,2,2-trifluoroacetic acid

2-(5-methylfuran-2-yl)-N-pyridin-3-ylquinoline-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 46238369) has the molecular formula C22H16F3N3O4 and a molecular weight of 443.38 g/mol. Its IUPAC name is 2-(5-methylfuran-2-yl)-N-pyridin-3-ylquinoline-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(5-methylfuran-2-yl)-N-pyridin-3-ylquinoline-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID46238369
Molecular FormulaC22H16F3N3O4
Molecular Weight443.38 g/mol
Exact Mass443.11
IUPAC Name2-(5-methylfuran-2-yl)-N-pyridin-3-ylquinoline-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(-c2cc(C(=O)Nc3cccnc3)c3ccccc3n2)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H15N3O2.C2HF3O2/c1-13-8-9-19(25-13)18-11-16(15-6-2-3-7-17(15)23-18)20(24)22-14-5-4-10-21-12-14;3-2(4,5)1(6)7/h2-12H,1H3,(H,22,24);(H,6,7)
InChIKeyXHRPERFTJOINTE-UHFFFAOYSA-N
XLogP5.08
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.38
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methylfuran-2-yl)-N-pyridin-3-ylquinoline-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(5-methylfuran-2-yl)-N-pyridin-3-ylquinoline-4-carboxamide;2,2,2-trifluoroacetic acid (CID 46238369) is 2-(5-methylfuran-2-yl)-N-pyridin-3-ylquinoline-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(5-methylfuran-2-yl)-N-pyridin-3-ylquinoline-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(5-methylfuran-2-yl)-N-pyridin-3-ylquinoline-4-carboxamide;2,2,2-trifluoroacetic acid is Cc1ccc(-c2cc(C(=O)Nc3cccnc3)c3ccccc3n2)o1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(5-methylfuran-2-yl)-N-pyridin-3-ylquinoline-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is XHRPERFTJOINTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O2.C2HF3O2/c1-13-8-9-19(25-13)18-11-16(15-6-2-3-7-17(15)23-18)20(24)22-14-5-4-10-21-12-14;3-2(4,5)1(6)7/h2-12H,1H3,(H,22,24);(H,6,7).
What are the key properties of 2-(5-methylfuran-2-yl)-N-pyridin-3-ylquinoline-4-carboxamide;2,2,2-trifluoroacetic acid?
2-(5-methylfuran-2-yl)-N-pyridin-3-ylquinoline-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 443.38 g/mol, XLogP of 5.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylfuran-2-yl)-N-pyridin-3-ylquinoline-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46238369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).