1-(6-bromo-5-fluoro-2-methoxy-3-pyridinyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2-one;2,2,2-trifluoroacetic acid

C16H14BrF4N3O4 — CID 134262061

IUPAC1-(6-bromo-5-fluoro-2-methoxy-3-pyridinyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2-one;2,2,2-trifluoroacetic acid
SMILESCOc1nc(Br)c(F)cc1-n1c2c(ccc1=O)CNCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H13BrFN3O2.C2HF3O2/c1-21-14-11(6-9(16)13(15)18-14)19-10-4-5-17-7-8(10)2-3-12(19)20;3-2(4,5)1(6)7/h2-3,6,17H,4-5,7H2,1H3;(H,6,7)
InChIKeyOCUZVWXYIPRHQB-UHFFFAOYSA-N
MW468.20 g/mol
LogP2.42
Rot. Bonds2

About 1-(6-bromo-5-fluoro-2-methoxy-3-pyridinyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2-one;2,2,2-trifluoroacetic acid

1-(6-bromo-5-fluoro-2-methoxy-3-pyridinyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 134262061) has the molecular formula C16H14BrF4N3O4 and a molecular weight of 468.20 g/mol. Its IUPAC name is 1-(6-bromo-5-fluoro-2-methoxy-3-pyridinyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(6-bromo-5-fluoro-2-methoxy-3-pyridinyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2-one;2,2,2-trifluoroacetic acid
PubChem CID134262061
Molecular FormulaC16H14BrF4N3O4
Molecular Weight468.20 g/mol
Exact Mass467.01
IUPAC Name1-(6-bromo-5-fluoro-2-methoxy-3-pyridinyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2-one;2,2,2-trifluoroacetic acid
SMILESCOc1nc(Br)c(F)cc1-n1c2c(ccc1=O)CNCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H13BrFN3O2.C2HF3O2/c1-21-14-11(6-9(16)13(15)18-14)19-10-4-5-17-7-8(10)2-3-12(19)20;3-2(4,5)1(6)7/h2-3,6,17H,4-5,7H2,1H3;(H,6,7)
InChIKeyOCUZVWXYIPRHQB-UHFFFAOYSA-N
XLogP2.42
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.20
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 1-(6-bromo-5-fluoro-2-methoxy-3-pyridinyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(6-bromo-5-fluoro-2-methoxy-3-pyridinyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2-one;2,2,2-trifluoroacetic acid (CID 134262061) is 1-(6-bromo-5-fluoro-2-methoxy-3-pyridinyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(6-bromo-5-fluoro-2-methoxy-3-pyridinyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(6-bromo-5-fluoro-2-methoxy-3-pyridinyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2-one;2,2,2-trifluoroacetic acid is COc1nc(Br)c(F)cc1-n1c2c(ccc1=O)CNCC2.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(6-bromo-5-fluoro-2-methoxy-3-pyridinyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is OCUZVWXYIPRHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFN3O2.C2HF3O2/c1-21-14-11(6-9(16)13(15)18-14)19-10-4-5-17-7-8(10)2-3-12(19)20;3-2(4,5)1(6)7/h2-3,6,17H,4-5,7H2,1H3;(H,6,7).
What are the key properties of 1-(6-bromo-5-fluoro-2-methoxy-3-pyridinyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2-one;2,2,2-trifluoroacetic acid?
1-(6-bromo-5-fluoro-2-methoxy-3-pyridinyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 468.20 g/mol, XLogP of 2.42, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-5-fluoro-2-methoxy-3-pyridinyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134262061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).