[6-[3-(6-methyl-2-pyridinyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]boronic acid

C22H22BN5O3 — CID 156686530

IUPAC[6-[3-(6-methyl-2-pyridinyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]boronic acid
SMILESCc1cccc(-c2nn(C3CCCCO3)cc2-c2ccc3ncc(B(O)O)cc3n2)n1
InChIInChI=1S/C22H22BN5O3/c1-14-5-4-6-19(25-14)22-16(13-28(27-22)21-7-2-3-10-31-21)17-8-9-18-20(26-17)11-15(12-24-18)23(29)30/h4-6,8-9,11-13,21,29-30H,2-3,7,10H2,1H3
InChIKeyJDJSHRHPOYSFBP-UHFFFAOYSA-N
MW415.26 g/mol
LogP2.24
Rot. Bonds4

About [6-[3-(6-methyl-2-pyridinyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]boronic acid

[6-[3-(6-methyl-2-pyridinyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]boronic acid (PubChem CID 156686530) has the molecular formula C22H22BN5O3 and a molecular weight of 415.26 g/mol. Its IUPAC name is [6-[3-(6-methyl-2-pyridinyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]boronic acid.

Molecular Properties

Compound Name[6-[3-(6-methyl-2-pyridinyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]boronic acid
PubChem CID156686530
Molecular FormulaC22H22BN5O3
Molecular Weight415.26 g/mol
Exact Mass415.18
IUPAC Name[6-[3-(6-methyl-2-pyridinyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]boronic acid
SMILESCc1cccc(-c2nn(C3CCCCO3)cc2-c2ccc3ncc(B(O)O)cc3n2)n1
InChIInChI=1S/C22H22BN5O3/c1-14-5-4-6-19(25-14)22-16(13-28(27-22)21-7-2-3-10-31-21)17-8-9-18-20(26-17)11-15(12-24-18)23(29)30/h4-6,8-9,11-13,21,29-30H,2-3,7,10H2,1H3
InChIKeyJDJSHRHPOYSFBP-UHFFFAOYSA-N
XLogP2.24
TPSA106.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.26
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-((3-(6-Methylpyridin-2-yl)-4-(1,5-naphthyridin-2-yl)-1H-pyrazol-1-yl)methyl)benzonitrile
CID 46907110
4-(2-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridine
CID 118869157
N-(4-fluorophenyl)-N-methyl-2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-amine
CID 118869337
US11254668, Example 155
CID 146591622
US20230339900, Example 112
CID 162760848
US20230339900, Example 152
CID 162760987
US20230339900, Example 127
CID 162760988
3-((5-(6-Methylpyridin-2-yl)-4-(1,5-naphthyridin-2-yl)-1H-pyrazol-1-yl)methyl)benzonitrile
CID 46907111
US20230339900, Example 126
CID 162760838
US20230339900, Example 131
CID 162761113
US9790203, Example 13
CID 76283151
4-(dimethylphosphoryl)-2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridine
CID 118869093

Frequently Asked Questions

What is the IUPAC name of [6-[3-(6-methyl-2-pyridinyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]boronic acid?
The IUPAC name of [6-[3-(6-methyl-2-pyridinyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]boronic acid (CID 156686530) is [6-[3-(6-methyl-2-pyridinyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]boronic acid.
What is the SMILES notation for [6-[3-(6-methyl-2-pyridinyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]boronic acid?
The canonical SMILES for [6-[3-(6-methyl-2-pyridinyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]boronic acid is Cc1cccc(-c2nn(C3CCCCO3)cc2-c2ccc3ncc(B(O)O)cc3n2)n1.
What is the InChIKey of [6-[3-(6-methyl-2-pyridinyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]boronic acid?
The InChIKey is JDJSHRHPOYSFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BN5O3/c1-14-5-4-6-19(25-14)22-16(13-28(27-22)21-7-2-3-10-31-21)17-8-9-18-20(26-17)11-15(12-24-18)23(29)30/h4-6,8-9,11-13,21,29-30H,2-3,7,10H2,1H3.
What are the key properties of [6-[3-(6-methyl-2-pyridinyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]boronic acid?
[6-[3-(6-methyl-2-pyridinyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]boronic acid has a molecular weight of 415.26 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-(6-methyl-2-pyridinyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]boronic acid is sourced from PubChem (CID 156686530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).