4-[(3S)-oxolan-3-yl]oxy-6-[4-[1-(2,2,2-trifluoroethylamino)ethenyl]phenyl]-1,5-naphthyridin-2-amine

C22H21F3N4O2 — CID 143706522

IUPAC4-[(3S)-oxolan-3-yl]oxy-6-[4-[1-(2,2,2-trifluoroethylamino)ethenyl]phenyl]-1,5-naphthyridin-2-amine
SMILESC=C(NCC(F)(F)F)c1ccc(-c2ccc3nc(N)cc(O[C@H]4CCOC4)c3n2)cc1
InChIInChI=1S/C22H21F3N4O2/c1-13(27-12-22(23,24)25)14-2-4-15(5-3-14)17-6-7-18-21(29-17)19(10-20(26)28-18)31-16-8-9-30-11-16/h2-7,10,16,27H,1,8-9,11-12H2,(H2,26,28)/t16-/m0/s1
InChIKeyLDBUSXIQVDMWSA-INIZCTEOSA-N
MW430.43 g/mol
LogP4.17
Rot. Bonds6

About 4-[(3S)-oxolan-3-yl]oxy-6-[4-[1-(2,2,2-trifluoroethylamino)ethenyl]phenyl]-1,5-naphthyridin-2-amine

4-[(3S)-oxolan-3-yl]oxy-6-[4-[1-(2,2,2-trifluoroethylamino)ethenyl]phenyl]-1,5-naphthyridin-2-amine (PubChem CID 143706522) has the molecular formula C22H21F3N4O2 and a molecular weight of 430.43 g/mol. Its IUPAC name is 4-[(3S)-oxolan-3-yl]oxy-6-[4-[1-(2,2,2-trifluoroethylamino)ethenyl]phenyl]-1,5-naphthyridin-2-amine.

Molecular Properties

Compound Name4-[(3S)-oxolan-3-yl]oxy-6-[4-[1-(2,2,2-trifluoroethylamino)ethenyl]phenyl]-1,5-naphthyridin-2-amine
PubChem CID143706522
Molecular FormulaC22H21F3N4O2
Molecular Weight430.43 g/mol
Exact Mass430.16
IUPAC Name4-[(3S)-oxolan-3-yl]oxy-6-[4-[1-(2,2,2-trifluoroethylamino)ethenyl]phenyl]-1,5-naphthyridin-2-amine
SMILESC=C(NCC(F)(F)F)c1ccc(-c2ccc3nc(N)cc(O[C@H]4CCOC4)c3n2)cc1
InChIInChI=1S/C22H21F3N4O2/c1-13(27-12-22(23,24)25)14-2-4-15(5-3-14)17-6-7-18-21(29-17)19(10-20(26)28-18)31-16-8-9-30-11-16/h2-7,10,16,27H,1,8-9,11-12H2,(H2,26,28)/t16-/m0/s1
InChIKeyLDBUSXIQVDMWSA-INIZCTEOSA-N
XLogP4.17
TPSA82.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-oxolan-3-yl]oxy-6-[4-[1-(2,2,2-trifluoroethylamino)ethenyl]phenyl]-1,5-naphthyridin-2-amine?
The IUPAC name of 4-[(3S)-oxolan-3-yl]oxy-6-[4-[1-(2,2,2-trifluoroethylamino)ethenyl]phenyl]-1,5-naphthyridin-2-amine (CID 143706522) is 4-[(3S)-oxolan-3-yl]oxy-6-[4-[1-(2,2,2-trifluoroethylamino)ethenyl]phenyl]-1,5-naphthyridin-2-amine.
What is the SMILES notation for 4-[(3S)-oxolan-3-yl]oxy-6-[4-[1-(2,2,2-trifluoroethylamino)ethenyl]phenyl]-1,5-naphthyridin-2-amine?
The canonical SMILES for 4-[(3S)-oxolan-3-yl]oxy-6-[4-[1-(2,2,2-trifluoroethylamino)ethenyl]phenyl]-1,5-naphthyridin-2-amine is C=C(NCC(F)(F)F)c1ccc(-c2ccc3nc(N)cc(O[C@H]4CCOC4)c3n2)cc1.
What is the InChIKey of 4-[(3S)-oxolan-3-yl]oxy-6-[4-[1-(2,2,2-trifluoroethylamino)ethenyl]phenyl]-1,5-naphthyridin-2-amine?
The InChIKey is LDBUSXIQVDMWSA-INIZCTEOSA-N. The full InChI is InChI=1S/C22H21F3N4O2/c1-13(27-12-22(23,24)25)14-2-4-15(5-3-14)17-6-7-18-21(29-17)19(10-20(26)28-18)31-16-8-9-30-11-16/h2-7,10,16,27H,1,8-9,11-12H2,(H2,26,28)/t16-/m0/s1.
What are the key properties of 4-[(3S)-oxolan-3-yl]oxy-6-[4-[1-(2,2,2-trifluoroethylamino)ethenyl]phenyl]-1,5-naphthyridin-2-amine?
4-[(3S)-oxolan-3-yl]oxy-6-[4-[1-(2,2,2-trifluoroethylamino)ethenyl]phenyl]-1,5-naphthyridin-2-amine has a molecular weight of 430.43 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-oxolan-3-yl]oxy-6-[4-[1-(2,2,2-trifluoroethylamino)ethenyl]phenyl]-1,5-naphthyridin-2-amine is sourced from PubChem (CID 143706522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).