6-chloro-2-ethyl-8-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-2,7-naphthyridin-1-one

C13H13ClF3N3O2 — CID 87206958

IUPAC6-chloro-2-ethyl-8-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-2,7-naphthyridin-1-one
SMILESCCn1ccc2cc(Cl)nc(NCC(O)C(F)(F)F)c2c1=O
InChIInChI=1S/C13H13ClF3N3O2/c1-2-20-4-3-7-5-9(14)19-11(10(7)12(20)22)18-6-8(21)13(15,16)17/h3-5,8,21H,2,6H2,1H3,(H,18,19)
InChIKeyLGLYXGAGZJAJRV-UHFFFAOYSA-N
MW335.71 g/mol
LogP2.40
Rot. Bonds4

About 6-chloro-2-ethyl-8-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-2,7-naphthyridin-1-one

6-chloro-2-ethyl-8-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-2,7-naphthyridin-1-one (PubChem CID 87206958) has the molecular formula C13H13ClF3N3O2 and a molecular weight of 335.71 g/mol. Its IUPAC name is 6-chloro-2-ethyl-8-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-2,7-naphthyridin-1-one.

Molecular Properties

Compound Name6-chloro-2-ethyl-8-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-2,7-naphthyridin-1-one
PubChem CID87206958
Molecular FormulaC13H13ClF3N3O2
Molecular Weight335.71 g/mol
Exact Mass335.06
IUPAC Name6-chloro-2-ethyl-8-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-2,7-naphthyridin-1-one
SMILESCCn1ccc2cc(Cl)nc(NCC(O)C(F)(F)F)c2c1=O
InChIInChI=1S/C13H13ClF3N3O2/c1-2-20-4-3-7-5-9(14)19-11(10(7)12(20)22)18-6-8(21)13(15,16)17/h3-5,8,21H,2,6H2,1H3,(H,18,19)
InChIKeyLGLYXGAGZJAJRV-UHFFFAOYSA-N
XLogP2.40
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.71
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 6-chloro-2-ethyl-8-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-2,7-naphthyridin-1-one?
The IUPAC name of 6-chloro-2-ethyl-8-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-2,7-naphthyridin-1-one (CID 87206958) is 6-chloro-2-ethyl-8-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-2,7-naphthyridin-1-one.
What is the SMILES notation for 6-chloro-2-ethyl-8-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-2,7-naphthyridin-1-one?
The canonical SMILES for 6-chloro-2-ethyl-8-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-2,7-naphthyridin-1-one is CCn1ccc2cc(Cl)nc(NCC(O)C(F)(F)F)c2c1=O.
What is the InChIKey of 6-chloro-2-ethyl-8-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-2,7-naphthyridin-1-one?
The InChIKey is LGLYXGAGZJAJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3N3O2/c1-2-20-4-3-7-5-9(14)19-11(10(7)12(20)22)18-6-8(21)13(15,16)17/h3-5,8,21H,2,6H2,1H3,(H,18,19).
What are the key properties of 6-chloro-2-ethyl-8-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-2,7-naphthyridin-1-one?
6-chloro-2-ethyl-8-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-2,7-naphthyridin-1-one has a molecular weight of 335.71 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-ethyl-8-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-2,7-naphthyridin-1-one is sourced from PubChem (CID 87206958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).