3,5,6-trifluoro-4-[5-(4-fluorophenyl)-4-pyridin-4-ylthiophen-2-yl]pyridin-2-amine

C20H11F4N3S — CID 118911853

IUPAC3,5,6-trifluoro-4-[5-(4-fluorophenyl)-4-pyridin-4-ylthiophen-2-yl]pyridin-2-amine
SMILESNc1nc(F)c(F)c(-c2cc(-c3ccncc3)c(-c3ccc(F)cc3)s2)c1F
InChIInChI=1S/C20H11F4N3S/c21-12-3-1-11(2-4-12)18-13(10-5-7-26-8-6-10)9-14(28-18)15-16(22)19(24)27-20(25)17(15)23/h1-9H,(H2,25,27)
InChIKeyVAAXPBLDBSJENE-UHFFFAOYSA-N
MW401.39 g/mol
LogP5.68
Rot. Bonds3

About 3,5,6-trifluoro-4-[5-(4-fluorophenyl)-4-pyridin-4-ylthiophen-2-yl]pyridin-2-amine

3,5,6-trifluoro-4-[5-(4-fluorophenyl)-4-pyridin-4-ylthiophen-2-yl]pyridin-2-amine (PubChem CID 118911853) has the molecular formula C20H11F4N3S and a molecular weight of 401.39 g/mol. Its IUPAC name is 3,5,6-trifluoro-4-[5-(4-fluorophenyl)-4-pyridin-4-ylthiophen-2-yl]pyridin-2-amine.

Molecular Properties

Compound Name3,5,6-trifluoro-4-[5-(4-fluorophenyl)-4-pyridin-4-ylthiophen-2-yl]pyridin-2-amine
PubChem CID118911853
Molecular FormulaC20H11F4N3S
Molecular Weight401.39 g/mol
Exact Mass401.06
IUPAC Name3,5,6-trifluoro-4-[5-(4-fluorophenyl)-4-pyridin-4-ylthiophen-2-yl]pyridin-2-amine
SMILESNc1nc(F)c(F)c(-c2cc(-c3ccncc3)c(-c3ccc(F)cc3)s2)c1F
InChIInChI=1S/C20H11F4N3S/c21-12-3-1-11(2-4-12)18-13(10-5-7-26-8-6-10)9-14(28-18)15-16(22)19(24)27-20(25)17(15)23/h1-9H,(H2,25,27)
InChIKeyVAAXPBLDBSJENE-UHFFFAOYSA-N
XLogP5.68
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.39
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5,6-trifluoro-4-[5-(4-fluorophenyl)-4-pyridin-4-ylthiophen-2-yl]pyridin-2-amine?
The IUPAC name of 3,5,6-trifluoro-4-[5-(4-fluorophenyl)-4-pyridin-4-ylthiophen-2-yl]pyridin-2-amine (CID 118911853) is 3,5,6-trifluoro-4-[5-(4-fluorophenyl)-4-pyridin-4-ylthiophen-2-yl]pyridin-2-amine.
What is the SMILES notation for 3,5,6-trifluoro-4-[5-(4-fluorophenyl)-4-pyridin-4-ylthiophen-2-yl]pyridin-2-amine?
The canonical SMILES for 3,5,6-trifluoro-4-[5-(4-fluorophenyl)-4-pyridin-4-ylthiophen-2-yl]pyridin-2-amine is Nc1nc(F)c(F)c(-c2cc(-c3ccncc3)c(-c3ccc(F)cc3)s2)c1F.
What is the InChIKey of 3,5,6-trifluoro-4-[5-(4-fluorophenyl)-4-pyridin-4-ylthiophen-2-yl]pyridin-2-amine?
The InChIKey is VAAXPBLDBSJENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F4N3S/c21-12-3-1-11(2-4-12)18-13(10-5-7-26-8-6-10)9-14(28-18)15-16(22)19(24)27-20(25)17(15)23/h1-9H,(H2,25,27).
What are the key properties of 3,5,6-trifluoro-4-[5-(4-fluorophenyl)-4-pyridin-4-ylthiophen-2-yl]pyridin-2-amine?
3,5,6-trifluoro-4-[5-(4-fluorophenyl)-4-pyridin-4-ylthiophen-2-yl]pyridin-2-amine has a molecular weight of 401.39 g/mol, XLogP of 5.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6-trifluoro-4-[5-(4-fluorophenyl)-4-pyridin-4-ylthiophen-2-yl]pyridin-2-amine is sourced from PubChem (CID 118911853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).