[2-(2,5-difluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;[2-(6-methyl-2-pyridinyl)-1,8-naphthyridin-4-yl]boronic acid

C42H31B3F3N7O6 — CID 161055382

IUPAC[2-(2,5-difluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;[2-(6-methyl-2-pyridinyl)-1,8-naphthyridin-4-yl]boronic acid
SMILESCc1cccc(-c2cc(B(O)O)c3cccnc3n2)n1.OB(O)c1cc(-c2cc(F)ccc2F)nc2ncccc12.OB(O)c1cc(-c2ccccc2F)nc2ncccc12
InChIInChI=1S/C14H9BF2N2O2.C14H10BFN2O2.C14H12BN3O2/c16-8-3-4-12(17)10(6-8)13-7-11(15(20)21)9-2-1-5-18-14(9)19-13;16-12-6-2-1-4-10(12)13-8-11(15(19)20)9-5-3-7-17-14(9)18-13;1-9-4-2-6-12(17-9)13-8-11(15(19)20)10-5-3-7-16-14(10)18-13/h1-7,20-21H;1-8,19-20H;2-8,19-20H,1H3
InChIKeyUCRHNCBNCCSUHD-UHFFFAOYSA-N
MW819.18 g/mol
LogP3.05
Rot. Bonds6

About [2-(2,5-difluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;[2-(6-methyl-2-pyridinyl)-1,8-naphthyridin-4-yl]boronic acid

[2-(2,5-difluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;[2-(6-methyl-2-pyridinyl)-1,8-naphthyridin-4-yl]boronic acid (PubChem CID 161055382) has the molecular formula C42H31B3F3N7O6 and a molecular weight of 819.18 g/mol. Its IUPAC name is [2-(2,5-difluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;[2-(6-methyl-2-pyridinyl)-1,8-naphthyridin-4-yl]boronic acid.

Molecular Properties

Compound Name[2-(2,5-difluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;[2-(6-methyl-2-pyridinyl)-1,8-naphthyridin-4-yl]boronic acid
PubChem CID161055382
Molecular FormulaC42H31B3F3N7O6
Molecular Weight819.18 g/mol
Exact Mass819.26
IUPAC Name[2-(2,5-difluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;[2-(6-methyl-2-pyridinyl)-1,8-naphthyridin-4-yl]boronic acid
SMILESCc1cccc(-c2cc(B(O)O)c3cccnc3n2)n1.OB(O)c1cc(-c2cc(F)ccc2F)nc2ncccc12.OB(O)c1cc(-c2ccccc2F)nc2ncccc12
InChIInChI=1S/C14H9BF2N2O2.C14H10BFN2O2.C14H12BN3O2/c16-8-3-4-12(17)10(6-8)13-7-11(15(20)21)9-2-1-5-18-14(9)19-13;16-12-6-2-1-4-10(12)13-8-11(15(19)20)9-5-3-7-17-14(9)18-13;1-9-4-2-6-12(17-9)13-8-11(15(19)20)10-5-3-7-16-14(10)18-13/h1-7,20-21H;1-8,19-20H;2-8,19-20H,1H3
InChIKeyUCRHNCBNCCSUHD-UHFFFAOYSA-N
XLogP3.05
TPSA211.61 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500819.18
LogP ≤ 53.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [2-(2,5-difluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;[2-(6-methyl-2-pyridinyl)-1,8-naphthyridin-4-yl]boronic acid with MolForge

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Related Compounds

6-(4-methylphenyl)-7-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]pyrido[2,3-d]pyrimidin-4-amine
CID 10273318
7-(3-(trifluoromethyl)pyridin-2-yl)-N-(5-(trifluoromethyl)pyridin-2-yl)-1,8-naphthyridin-4-amine
CID 46203864
7-(3-(trifluoromethyl)pyridin-2-yl)-N-(5-(trifluoromethyl)pyrimidin-2-yl)-1,8-naphthyridin-4-amine
CID 49863784
N-(5-(trifluoromethyl)pyridin-2-yl)-7-(5-(trifluoromethyl)pyrimidin-4-yl)-1,8-naphthyridin-4-amine
CID 49863827
N-[[5-fluoro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-6-(2-methyl-4-pyridinyl)-2,7-naphthyridin-1-amine
CID 72694226
7-[4-(2-Pyrimidinyl)piperazino]-2,4-bis(trifluoromethyl)[1,8]naphthyridine
CID 2766446
7-(6-Dimethylamino-pyridin-3-yl)-5,6-diphenyl-pyrido[2,3-d]pyrimidin-4-ylamine
CID 10002103
(3S)-4-[7-(6-fluoro-3-pyridinyl)-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine
CID 59703377
(3S)-4-[7-(2-fluoro-4-pyridinyl)-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine
CID 59703451
(3S)-4-[7-(2-fluoro-3-pyridinyl)-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine
CID 59703489
2-[1-[4-[5-(Trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]-1,8-naphthyridine
CID 130366474
3-(4-Fluorophenyl)-2-(pyridin-4-yl)pyrido[2,3-b]pyrazine
CID 45488154

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-difluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;[2-(6-methyl-2-pyridinyl)-1,8-naphthyridin-4-yl]boronic acid?
The IUPAC name of [2-(2,5-difluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;[2-(6-methyl-2-pyridinyl)-1,8-naphthyridin-4-yl]boronic acid (CID 161055382) is [2-(2,5-difluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;[2-(6-methyl-2-pyridinyl)-1,8-naphthyridin-4-yl]boronic acid.
What is the SMILES notation for [2-(2,5-difluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;[2-(6-methyl-2-pyridinyl)-1,8-naphthyridin-4-yl]boronic acid?
The canonical SMILES for [2-(2,5-difluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;[2-(6-methyl-2-pyridinyl)-1,8-naphthyridin-4-yl]boronic acid is Cc1cccc(-c2cc(B(O)O)c3cccnc3n2)n1.OB(O)c1cc(-c2cc(F)ccc2F)nc2ncccc12.OB(O)c1cc(-c2ccccc2F)nc2ncccc12.
What is the InChIKey of [2-(2,5-difluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;[2-(6-methyl-2-pyridinyl)-1,8-naphthyridin-4-yl]boronic acid?
The InChIKey is UCRHNCBNCCSUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BF2N2O2.C14H10BFN2O2.C14H12BN3O2/c16-8-3-4-12(17)10(6-8)13-7-11(15(20)21)9-2-1-5-18-14(9)19-13;16-12-6-2-1-4-10(12)13-8-11(15(19)20)9-5-3-7-17-14(9)18-13;1-9-4-2-6-12(17-9)13-8-11(15(19)20)10-5-3-7-16-14(10)18-13/h1-7,20-21H;1-8,19-20H;2-8,19-20H,1H3.
What are the key properties of [2-(2,5-difluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;[2-(6-methyl-2-pyridinyl)-1,8-naphthyridin-4-yl]boronic acid?
[2-(2,5-difluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;[2-(6-methyl-2-pyridinyl)-1,8-naphthyridin-4-yl]boronic acid has a molecular weight of 819.18 g/mol, XLogP of 3.05, 6 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-difluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;[2-(6-methyl-2-pyridinyl)-1,8-naphthyridin-4-yl]boronic acid is sourced from PubChem (CID 161055382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).