6-[2-(4-fluorophenyl)-1-pyridin-3-yl-2-(2,2,2-trifluoroethylamino)ethyl]pyridin-2-amine

C40H36F8N8 — CID 143179150

IUPAC6-[2-(4-fluorophenyl)-1-pyridin-3-yl-2-(2,2,2-trifluoroethylamino)ethyl]pyridin-2-amine
SMILESNc1cccc(C(c2cccnc2)C(NCC(F)(F)F)c2ccc(F)cc2)n1.Nc1cccc(C(c2cccnc2)C(NCC(F)(F)F)c2ccc(F)cc2)n1
InChIInChI=1S/2C20H18F4N4/c2*21-15-8-6-13(7-9-15)19(27-12-20(22,23)24)18(14-3-2-10-26-11-14)16-4-1-5-17(25)28-16/h2*1-11,18-19,27H,12H2,(H2,25,28)
InChIKeyGGWFNMXZGZJJHW-UHFFFAOYSA-N
MW780.77 g/mol
LogP8.45
Rot. Bonds12

About 6-[2-(4-fluorophenyl)-1-pyridin-3-yl-2-(2,2,2-trifluoroethylamino)ethyl]pyridin-2-amine

6-[2-(4-fluorophenyl)-1-pyridin-3-yl-2-(2,2,2-trifluoroethylamino)ethyl]pyridin-2-amine (PubChem CID 143179150) has the molecular formula C40H36F8N8 and a molecular weight of 780.77 g/mol. Its IUPAC name is 6-[2-(4-fluorophenyl)-1-pyridin-3-yl-2-(2,2,2-trifluoroethylamino)ethyl]pyridin-2-amine.

Molecular Properties

Compound Name6-[2-(4-fluorophenyl)-1-pyridin-3-yl-2-(2,2,2-trifluoroethylamino)ethyl]pyridin-2-amine
PubChem CID143179150
Molecular FormulaC40H36F8N8
Molecular Weight780.77 g/mol
Exact Mass780.29
IUPAC Name6-[2-(4-fluorophenyl)-1-pyridin-3-yl-2-(2,2,2-trifluoroethylamino)ethyl]pyridin-2-amine
SMILESNc1cccc(C(c2cccnc2)C(NCC(F)(F)F)c2ccc(F)cc2)n1.Nc1cccc(C(c2cccnc2)C(NCC(F)(F)F)c2ccc(F)cc2)n1
InChIInChI=1S/2C20H18F4N4/c2*21-15-8-6-13(7-9-15)19(27-12-20(22,23)24)18(14-3-2-10-26-11-14)16-4-1-5-17(25)28-16/h2*1-11,18-19,27H,12H2,(H2,25,28)
InChIKeyGGWFNMXZGZJJHW-UHFFFAOYSA-N
XLogP8.45
TPSA127.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.77
LogP ≤ 58.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-fluorophenyl)-1-pyridin-3-yl-2-(2,2,2-trifluoroethylamino)ethyl]pyridin-2-amine?
The IUPAC name of 6-[2-(4-fluorophenyl)-1-pyridin-3-yl-2-(2,2,2-trifluoroethylamino)ethyl]pyridin-2-amine (CID 143179150) is 6-[2-(4-fluorophenyl)-1-pyridin-3-yl-2-(2,2,2-trifluoroethylamino)ethyl]pyridin-2-amine.
What is the SMILES notation for 6-[2-(4-fluorophenyl)-1-pyridin-3-yl-2-(2,2,2-trifluoroethylamino)ethyl]pyridin-2-amine?
The canonical SMILES for 6-[2-(4-fluorophenyl)-1-pyridin-3-yl-2-(2,2,2-trifluoroethylamino)ethyl]pyridin-2-amine is Nc1cccc(C(c2cccnc2)C(NCC(F)(F)F)c2ccc(F)cc2)n1.Nc1cccc(C(c2cccnc2)C(NCC(F)(F)F)c2ccc(F)cc2)n1.
What is the InChIKey of 6-[2-(4-fluorophenyl)-1-pyridin-3-yl-2-(2,2,2-trifluoroethylamino)ethyl]pyridin-2-amine?
The InChIKey is GGWFNMXZGZJJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H18F4N4/c2*21-15-8-6-13(7-9-15)19(27-12-20(22,23)24)18(14-3-2-10-26-11-14)16-4-1-5-17(25)28-16/h2*1-11,18-19,27H,12H2,(H2,25,28).
What are the key properties of 6-[2-(4-fluorophenyl)-1-pyridin-3-yl-2-(2,2,2-trifluoroethylamino)ethyl]pyridin-2-amine?
6-[2-(4-fluorophenyl)-1-pyridin-3-yl-2-(2,2,2-trifluoroethylamino)ethyl]pyridin-2-amine has a molecular weight of 780.77 g/mol, XLogP of 8.45, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-fluorophenyl)-1-pyridin-3-yl-2-(2,2,2-trifluoroethylamino)ethyl]pyridin-2-amine is sourced from PubChem (CID 143179150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).