7-bromo-2-methyl-1,5-naphthyridine;4-iodo-1-(oxan-2-yl)-3-(trifluoromethyl)pyrazole;(6-methyl-1,5-naphthyridin-3-yl)boronic acid;2-methyl-7-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1,5-naphthyridine

C45H43BBrF6IN10O4 — CID 159292835

IUPAC7-bromo-2-methyl-1,5-naphthyridine;4-iodo-1-(oxan-2-yl)-3-(trifluoromethyl)pyrazole;(6-methyl-1,5-naphthyridin-3-yl)boronic acid;2-methyl-7-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1,5-naphthyridine
SMILESCc1ccc2ncc(-c3cn(C4CCCCO4)nc3C(F)(F)F)cc2n1.Cc1ccc2ncc(B(O)O)cc2n1.Cc1ccc2ncc(Br)cc2n1.FC(F)(F)c1nn(C2CCCCO2)cc1I
InChIInChI=1S/C18H17F3N4O.C9H9BN2O2.C9H7BrN2.C9H10F3IN2O/c1-11-5-6-14-15(23-11)8-12(9-22-14)13-10-25(16-4-2-3-7-26-16)24-17(13)18(19,20)21;1-6-2-3-8-9(12-6)4-7(5-11-8)10(13)14;1-6-2-3-8-9(12-6)4-7(10)5-11-8;10-9(11,12)8-6(13)5-15(14-8)7-3-1-2-4-16-7/h5-6,8-10,16H,2-4,7H2,1H3;2-5,13-14H,1H3;2-5H,1H3;5,7H,1-4H2
InChIKeyLAIMRXYCKNUNJL-UHFFFAOYSA-N
MW1119.51 g/mol
LogP10.04
Rot. Bonds4

About 7-bromo-2-methyl-1,5-naphthyridine;4-iodo-1-(oxan-2-yl)-3-(trifluoromethyl)pyrazole;(6-methyl-1,5-naphthyridin-3-yl)boronic acid;2-methyl-7-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1,5-naphthyridine

7-bromo-2-methyl-1,5-naphthyridine;4-iodo-1-(oxan-2-yl)-3-(trifluoromethyl)pyrazole;(6-methyl-1,5-naphthyridin-3-yl)boronic acid;2-methyl-7-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1,5-naphthyridine (PubChem CID 159292835) has the molecular formula C45H43BBrF6IN10O4 and a molecular weight of 1119.51 g/mol. Its IUPAC name is 7-bromo-2-methyl-1,5-naphthyridine;4-iodo-1-(oxan-2-yl)-3-(trifluoromethyl)pyrazole;(6-methyl-1,5-naphthyridin-3-yl)boronic acid;2-methyl-7-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1,5-naphthyridine.

Molecular Properties

Compound Name7-bromo-2-methyl-1,5-naphthyridine;4-iodo-1-(oxan-2-yl)-3-(trifluoromethyl)pyrazole;(6-methyl-1,5-naphthyridin-3-yl)boronic acid;2-methyl-7-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1,5-naphthyridine
PubChem CID159292835
Molecular FormulaC45H43BBrF6IN10O4
Molecular Weight1119.51 g/mol
Exact Mass1118.17
IUPAC Name7-bromo-2-methyl-1,5-naphthyridine;4-iodo-1-(oxan-2-yl)-3-(trifluoromethyl)pyrazole;(6-methyl-1,5-naphthyridin-3-yl)boronic acid;2-methyl-7-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1,5-naphthyridine
SMILESCc1ccc2ncc(-c3cn(C4CCCCO4)nc3C(F)(F)F)cc2n1.Cc1ccc2ncc(B(O)O)cc2n1.Cc1ccc2ncc(Br)cc2n1.FC(F)(F)c1nn(C2CCCCO2)cc1I
InChIInChI=1S/C18H17F3N4O.C9H9BN2O2.C9H7BrN2.C9H10F3IN2O/c1-11-5-6-14-15(23-11)8-12(9-22-14)13-10-25(16-4-2-3-7-26-16)24-17(13)18(19,20)21;1-6-2-3-8-9(12-6)4-7(5-11-8)10(13)14;1-6-2-3-8-9(12-6)4-7(10)5-11-8;10-9(11,12)8-6(13)5-15(14-8)7-3-1-2-4-16-7/h5-6,8-10,16H,2-4,7H2,1H3;2-5,13-14H,1H3;2-5H,1H3;5,7H,1-4H2
InChIKeyLAIMRXYCKNUNJL-UHFFFAOYSA-N
XLogP10.04
TPSA171.90 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001119.51
LogP ≤ 510.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

7-Bromo-2-[3-(3,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine
CID 146662053
7-Bromo-2-[3-(2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine
CID 146662182
7-Bromo-2-[3-(5-fluoro-6-methyl-2-pyridinyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine
CID 156389729
7-Bromo-2-[1-(oxan-2-yl)-3-[6-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-1,5-naphthyridine
CID 156390059
7-Bromo-2-[5-(5-fluoro-6-methyl-2-pyridinyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine
CID 156404276
2-Bromo-6-(trifluoromethyl)pyridine;3-fluoro-5-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine;2-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-6-(trifluoromethyl)pyridine
CID 159552728
(6S,8R)-6-(5-bromo-2-pyridinyl)-8-methyl-2-(oxan-2-yl)-7-(2,2,2-trifluoroethyl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinoline;(6S,8R)-6-(5-bromo-2-pyridinyl)-8-methyl-3-(oxan-2-yl)-7-(2,2,2-trifluoroethyl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline
CID 160814391
7-Bromo-2-[3-(6-methyl-2-pyridinyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine
CID 156389926
7-Bromo-2-[3-(6-ethyl-2-pyridinyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine
CID 156389988
[6-[3-(6-Methyl-2-pyridinyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]boronic acid
CID 156686530
3-Bromo-5-pyrazol-1-ylpyridine;2-(2-fluorophenyl)-4-(5-pyrazol-1-yl-3-pyridinyl)pyridine;[2-(2-fluorophenyl)-4-pyridinyl]boronic acid
CID 157419553
7-bromo-2-[3-(3,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;7-bromo-2-[5-(3,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridine
CID 158217588

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-methyl-1,5-naphthyridine;4-iodo-1-(oxan-2-yl)-3-(trifluoromethyl)pyrazole;(6-methyl-1,5-naphthyridin-3-yl)boronic acid;2-methyl-7-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1,5-naphthyridine?
The IUPAC name of 7-bromo-2-methyl-1,5-naphthyridine;4-iodo-1-(oxan-2-yl)-3-(trifluoromethyl)pyrazole;(6-methyl-1,5-naphthyridin-3-yl)boronic acid;2-methyl-7-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1,5-naphthyridine (CID 159292835) is 7-bromo-2-methyl-1,5-naphthyridine;4-iodo-1-(oxan-2-yl)-3-(trifluoromethyl)pyrazole;(6-methyl-1,5-naphthyridin-3-yl)boronic acid;2-methyl-7-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1,5-naphthyridine.
What is the SMILES notation for 7-bromo-2-methyl-1,5-naphthyridine;4-iodo-1-(oxan-2-yl)-3-(trifluoromethyl)pyrazole;(6-methyl-1,5-naphthyridin-3-yl)boronic acid;2-methyl-7-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1,5-naphthyridine?
The canonical SMILES for 7-bromo-2-methyl-1,5-naphthyridine;4-iodo-1-(oxan-2-yl)-3-(trifluoromethyl)pyrazole;(6-methyl-1,5-naphthyridin-3-yl)boronic acid;2-methyl-7-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1,5-naphthyridine is Cc1ccc2ncc(-c3cn(C4CCCCO4)nc3C(F)(F)F)cc2n1.Cc1ccc2ncc(B(O)O)cc2n1.Cc1ccc2ncc(Br)cc2n1.FC(F)(F)c1nn(C2CCCCO2)cc1I.
What is the InChIKey of 7-bromo-2-methyl-1,5-naphthyridine;4-iodo-1-(oxan-2-yl)-3-(trifluoromethyl)pyrazole;(6-methyl-1,5-naphthyridin-3-yl)boronic acid;2-methyl-7-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1,5-naphthyridine?
The InChIKey is LAIMRXYCKNUNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O.C9H9BN2O2.C9H7BrN2.C9H10F3IN2O/c1-11-5-6-14-15(23-11)8-12(9-22-14)13-10-25(16-4-2-3-7-26-16)24-17(13)18(19,20)21;1-6-2-3-8-9(12-6)4-7(5-11-8)10(13)14;1-6-2-3-8-9(12-6)4-7(10)5-11-8;10-9(11,12)8-6(13)5-15(14-8)7-3-1-2-4-16-7/h5-6,8-10,16H,2-4,7H2,1H3;2-5,13-14H,1H3;2-5H,1H3;5,7H,1-4H2.
What are the key properties of 7-bromo-2-methyl-1,5-naphthyridine;4-iodo-1-(oxan-2-yl)-3-(trifluoromethyl)pyrazole;(6-methyl-1,5-naphthyridin-3-yl)boronic acid;2-methyl-7-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1,5-naphthyridine?
7-bromo-2-methyl-1,5-naphthyridine;4-iodo-1-(oxan-2-yl)-3-(trifluoromethyl)pyrazole;(6-methyl-1,5-naphthyridin-3-yl)boronic acid;2-methyl-7-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1,5-naphthyridine has a molecular weight of 1119.51 g/mol, XLogP of 10.04, 4 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-methyl-1,5-naphthyridine;4-iodo-1-(oxan-2-yl)-3-(trifluoromethyl)pyrazole;(6-methyl-1,5-naphthyridin-3-yl)boronic acid;2-methyl-7-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1,5-naphthyridine is sourced from PubChem (CID 159292835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).