(5-bromo-3-pyridinyl)methanol;(5-bromo-3-pyridinyl)methylimino-methyl-oxo-phenyl-λ6-sulfane;(5-bromo-3-pyridinyl)methyl methanesulfonate;imino-methyl-oxo-phenyl-λ6-sulfane;6-[5-[[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]methyl]-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide

C70H81BBr3N13O11S4 — CID 158144829

About (5-bromo-3-pyridinyl)methanol;(5-bromo-3-pyridinyl)methylimino-methyl-oxo-phenyl-λ6-sulfane;(5-bromo-3-pyridinyl)methyl methanesulfonate;imino-methyl-oxo-phenyl-λ6-sulfane;6-[5-[[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]methyl]-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide

(5-bromo-3-pyridinyl)methanol;(5-bromo-3-pyridinyl)methylimino-methyl-oxo-phenyl-λ6-sulfane;(5-bromo-3-pyridinyl)methyl methanesulfonate;imino-methyl-oxo-phenyl-λ6-sulfane;6-[5-[[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]methyl]-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide (PubChem CID 158144829) has the molecular formula C70H81BBr3N13O11S4 and a molecular weight of 1659.29 g/mol. Its IUPAC name is (5-bromo-3-pyridinyl)methanol;(5-bromo-3-pyridinyl)methylimino-methyl-oxo-phenyl-λ6-sulfane;(5-bromo-3-pyridinyl)methyl methanesulfonate;imino-methyl-oxo-phenyl-λ6-sulfane;6-[5-[[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]methyl]-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide.

Molecular Properties

• Compound Name: (5-bromo-3-pyridinyl)methanol;(5-bromo-3-pyridinyl)methylimino-methyl-oxo-phenyl-λ6-sulfane;(5-bromo-3-pyridinyl)methyl methanesulfonate;imino-methyl-oxo-phenyl-λ6-sulfane;6-[5-[[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]methyl]-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
• PubChem CID: 158144829
• Molecular Formula: C70H81BBr3N13O11S4
• Molecular Weight: 1659.29 g/mol
• Exact Mass: 1655.27
• IUPAC Name: (5-bromo-3-pyridinyl)methanol;(5-bromo-3-pyridinyl)methylimino-methyl-oxo-phenyl-λ6-sulfane;(5-bromo-3-pyridinyl)methyl methanesulfonate;imino-methyl-oxo-phenyl-λ6-sulfane;6-[5-[[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]methyl]-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
• SMILES: CC1(C)OB(c2cnc3c(c2)CCCN3C(N)=O)OC1(C)C.CS(=O)(=NCc1cncc(-c2cnc3c(c2)CCCN3C(N)=O)c1)c1ccccc1.CS(=O)(=NCc1cncc(Br)c1)c1ccccc1.CS(=O)(=O)OCc1cncc(Br)c1.OCc1cncc(Br)c1.[H]N=S(C)(=O)c1ccccc1
• InChI: InChI=1S/C22H23N5O2S.C15H22BN3O3.C13H13BrN2OS.C7H8BrNO3S.C7H9NOS.C6H6BrNO/c1-30(29,20-7-3-2-4-8-20)26-13-16-10-18(14-24-12-16)19-11-17-6-5-9-27(22(23)28)21(17)25-15-19;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;1-18(17,13-5-3-2-4-6-13)16-9-11-7-12(14)10-15-8-11;1-13(10,11)12-5-6-2-7(8)4-9-3-6;1-10(8,9)7-5-3-2-4-6-7;7-6-1-5(4-9)2-8-3-6/h2-4,7-8,10-12,14-15H,5-6,9,13H2,1H3,(H2,23,28);8-9H,5-7H2,1-4H3,(H2,17,20);2-8,10H,9H2,1H3;2-4H,5H2,1H3;2-6,8H,1H3;1-3,9H,4H2
• InChIKey: FUJPZVIJCYTKKZ-UHFFFAOYSA-N
• XLogP: 12.72
• TPSA: 351.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1659.29
LogP ≤ 5	12.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-pyridinyl)methanol;(5-bromo-3-pyridinyl)methylimino-methyl-oxo-phenyl-λ6-sulfane;(5-bromo-3-pyridinyl)methyl methanesulfonate;imino-methyl-oxo-phenyl-λ6-sulfane;6-[5-[[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]methyl]-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?

The IUPAC name of (5-bromo-3-pyridinyl)methanol;(5-bromo-3-pyridinyl)methylimino-methyl-oxo-phenyl-λ6-sulfane;(5-bromo-3-pyridinyl)methyl methanesulfonate;imino-methyl-oxo-phenyl-λ6-sulfane;6-[5-[[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]methyl]-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide (CID 158144829) is (5-bromo-3-pyridinyl)methanol;(5-bromo-3-pyridinyl)methylimino-methyl-oxo-phenyl-λ6-sulfane;(5-bromo-3-pyridinyl)methyl methanesulfonate;imino-methyl-oxo-phenyl-λ6-sulfane;6-[5-[[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]methyl]-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide.

What is the SMILES notation for (5-bromo-3-pyridinyl)methanol;(5-bromo-3-pyridinyl)methylimino-methyl-oxo-phenyl-λ6-sulfane;(5-bromo-3-pyridinyl)methyl methanesulfonate;imino-methyl-oxo-phenyl-λ6-sulfane;6-[5-[[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]methyl]-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?

The canonical SMILES for (5-bromo-3-pyridinyl)methanol;(5-bromo-3-pyridinyl)methylimino-methyl-oxo-phenyl-λ6-sulfane;(5-bromo-3-pyridinyl)methyl methanesulfonate;imino-methyl-oxo-phenyl-λ6-sulfane;6-[5-[[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]methyl]-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide is CC1(C)OB(c2cnc3c(c2)CCCN3C(N)=O)OC1(C)C.CS(=O)(=NCc1cncc(-c2cnc3c(c2)CCCN3C(N)=O)c1)c1ccccc1.CS(=O)(=NCc1cncc(Br)c1)c1ccccc1.CS(=O)(=O)OCc1cncc(Br)c1.OCc1cncc(Br)c1.[H]N=S(C)(=O)c1ccccc1.

What is the InChIKey of (5-bromo-3-pyridinyl)methanol;(5-bromo-3-pyridinyl)methylimino-methyl-oxo-phenyl-λ6-sulfane;(5-bromo-3-pyridinyl)methyl methanesulfonate;imino-methyl-oxo-phenyl-λ6-sulfane;6-[5-[[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]methyl]-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?

The InChIKey is FUJPZVIJCYTKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S.C15H22BN3O3.C13H13BrN2OS.C7H8BrNO3S.C7H9NOS.C6H6BrNO/c1-30(29,20-7-3-2-4-8-20)26-13-16-10-18(14-24-12-16)19-11-17-6-5-9-27(22(23)28)21(17)25-15-19;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;1-18(17,13-5-3-2-4-6-13)16-9-11-7-12(14)10-15-8-11;1-13(10,11)12-5-6-2-7(8)4-9-3-6;1-10(8,9)7-5-3-2-4-6-7;7-6-1-5(4-9)2-8-3-6/h2-4,7-8,10-12,14-15H,5-6,9,13H2,1H3,(H2,23,28);8-9H,5-7H2,1-4H3,(H2,17,20);2-8,10H,9H2,1H3;2-4H,5H2,1H3;2-6,8H,1H3;1-3,9H,4H2.

What are the key properties of (5-bromo-3-pyridinyl)methanol;(5-bromo-3-pyridinyl)methylimino-methyl-oxo-phenyl-λ6-sulfane;(5-bromo-3-pyridinyl)methyl methanesulfonate;imino-methyl-oxo-phenyl-λ6-sulfane;6-[5-[[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]methyl]-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?

(5-bromo-3-pyridinyl)methanol;(5-bromo-3-pyridinyl)methylimino-methyl-oxo-phenyl-λ6-sulfane;(5-bromo-3-pyridinyl)methyl methanesulfonate;imino-methyl-oxo-phenyl-λ6-sulfane;6-[5-[[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]methyl]-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide has a molecular weight of 1659.29 g/mol, XLogP of 12.72, 13 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (5-bromo-3-pyridinyl)methanol;(5-bromo-3-pyridinyl)methylimino-methyl-oxo-phenyl-λ6-sulfane;(5-bromo-3-pyridinyl)methyl methanesulfonate;imino-methyl-oxo-phenyl-λ6-sulfane;6-[5-[[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]methyl]-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide is sourced from PubChem (CID 158144829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).