1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide

C47H52BBr2F6N9O7 — CID 159668916

About 1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide

1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide (PubChem CID 159668916) has the molecular formula C47H52BBr2F6N9O7 and a molecular weight of 1139.60 g/mol. Its IUPAC name is 1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide.

Molecular Properties

• Compound Name: 1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
• PubChem CID: 159668916
• Molecular Formula: C47H52BBr2F6N9O7
• Molecular Weight: 1139.60 g/mol
• Exact Mass: 1137.24
• IUPAC Name: 1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
• SMILES: CC(=O)c1cncc(Br)c1.CC(O)(c1cncc(-c2cnc3c(c2)CCCN3C(N)=O)c1)C(F)(F)F.CC(O)(c1cncc(Br)c1)C(F)(F)F.CC1(C)OB(c2cnc3c(c2)CCCN3C(N)=O)OC1(C)C
• InChI: InChI=1S/C17H17F3N4O2.C15H22BN3O3.C8H7BrF3NO.C7H6BrNO/c1-16(26,17(18,19)20)13-6-12(7-22-9-13)11-5-10-3-2-4-24(15(21)25)14(10)23-8-11;1-14(2)15(3,4)22-16(21-14)11-8-10-6-5-7-19(13(17)20)12(10)18-9-11;1-7(14,8(10,11)12)5-2-6(9)4-13-3-5;1-5(10)6-2-7(8)4-9-3-6/h5-9,26H,2-4H2,1H3,(H2,21,25);8-9H,5-7H2,1-4H3,(H2,17,20);2-4,14H,1H3;2-4H,1H3
• InChIKey: MTTNLEZUQYJNTD-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 233.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1139.60
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?

The IUPAC name of 1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide (CID 159668916) is 1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide.

What is the SMILES notation for 1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?

The canonical SMILES for 1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide is CC(=O)c1cncc(Br)c1.CC(O)(c1cncc(-c2cnc3c(c2)CCCN3C(N)=O)c1)C(F)(F)F.CC(O)(c1cncc(Br)c1)C(F)(F)F.CC1(C)OB(c2cnc3c(c2)CCCN3C(N)=O)OC1(C)C.

What is the InChIKey of 1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?

The InChIKey is MTTNLEZUQYJNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O2.C15H22BN3O3.C8H7BrF3NO.C7H6BrNO/c1-16(26,17(18,19)20)13-6-12(7-22-9-13)11-5-10-3-2-4-24(15(21)25)14(10)23-8-11;1-14(2)15(3,4)22-16(21-14)11-8-10-6-5-7-19(13(17)20)12(10)18-9-11;1-7(14,8(10,11)12)5-2-6(9)4-13-3-5;1-5(10)6-2-7(8)4-9-3-6/h5-9,26H,2-4H2,1H3,(H2,21,25);8-9H,5-7H2,1-4H3,(H2,17,20);2-4,14H,1H3;2-4H,1H3.

What are the key properties of 1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?

1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide has a molecular weight of 1139.60 g/mol, XLogP of 8.62, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide is sourced from PubChem (CID 159668916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).