5-bromopyridin-2-amine;[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]boronic acid;5-[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]pyridin-2-amine;methane

C31H32BBrF2N8O2 — CID 157267616

IUPAC5-bromopyridin-2-amine;[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]boronic acid;5-[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]pyridin-2-amine;methane
SMILESC.Cn1nc(-c2ccccc2F)cc1-c1ccc(N)nc1.Cn1nc(-c2ccccc2F)cc1B(O)O.Nc1ccc(Br)cn1
InChIInChI=1S/C15H13FN4.C10H10BFN2O2.C5H5BrN2.CH4/c1-20-14(10-6-7-15(17)18-9-10)8-13(19-20)11-4-2-3-5-12(11)16;1-14-10(11(15)16)6-9(13-14)7-4-2-3-5-8(7)12;6-4-1-2-5(7)8-3-4;/h2-9H,1H3,(H2,17,18);2-6,15-16H,1H3;1-3H,(H2,7,8);1H4
InChIKeyAYEGASAVLVSZKC-UHFFFAOYSA-N
MW677.36 g/mol
LogP4.84
Rot. Bonds4

About 5-bromopyridin-2-amine;[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]boronic acid;5-[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]pyridin-2-amine;methane

5-bromopyridin-2-amine;[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]boronic acid;5-[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]pyridin-2-amine;methane (PubChem CID 157267616) has the molecular formula C31H32BBrF2N8O2 and a molecular weight of 677.36 g/mol. Its IUPAC name is 5-bromopyridin-2-amine;[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]boronic acid;5-[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]pyridin-2-amine;methane.

Molecular Properties

Compound Name5-bromopyridin-2-amine;[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]boronic acid;5-[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]pyridin-2-amine;methane
PubChem CID157267616
Molecular FormulaC31H32BBrF2N8O2
Molecular Weight677.36 g/mol
Exact Mass676.19
IUPAC Name5-bromopyridin-2-amine;[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]boronic acid;5-[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]pyridin-2-amine;methane
SMILESC.Cn1nc(-c2ccccc2F)cc1-c1ccc(N)nc1.Cn1nc(-c2ccccc2F)cc1B(O)O.Nc1ccc(Br)cn1
InChIInChI=1S/C15H13FN4.C10H10BFN2O2.C5H5BrN2.CH4/c1-20-14(10-6-7-15(17)18-9-10)8-13(19-20)11-4-2-3-5-12(11)16;1-14-10(11(15)16)6-9(13-14)7-4-2-3-5-8(7)12;6-4-1-2-5(7)8-3-4;/h2-9H,1H3,(H2,17,18);2-6,15-16H,1H3;1-3H,(H2,7,8);1H4
InChIKeyAYEGASAVLVSZKC-UHFFFAOYSA-N
XLogP4.84
TPSA153.92 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.36
LogP ≤ 54.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

US11583532, Example 10.1
CID 139369667
US11583532, Example 10.3
CID 155792433
US11583532, Example 10.2
CID 155792463
N'-[4-[6-bromo-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]-2-pyridinyl]propane-1,3-diamine
CID 10138128
4-(4-bromo-5-sec-butyl-3-(4-fluorophenyl)-1H-pyrazol-1-yl)-N-phenylpyridin-2-amine
CID 21075647
2-Bromo-6-[diphenyl-[6-[3-(trifluoromethyl)pyrazol-1-yl]pyridin-2-yl]methyl]pyridine
CID 57913999
4-[4-bromo-3-butan-2-yl-5-(4-fluorophenyl)pyrazol-1-yl]-N-phenylpyridin-2-amine
CID 58782234
2-{[1-(3-Bromopyridin-2-yl)-1H-pyrazol-5-yl]methyl}-5-fluoro-3-propylpyridine
CID 59646843
5-Bromo-4-[2-(3-fluorophenyl)pyrazol-3-yl]pyridin-2-amine
CID 118555190
5-bromo-4-(1-(4-fluorobenzyl)-1H-pyrazol-5-yl)pyridin-2-amine
CID 118555279
5-Bromo-4-[2-(4-fluorophenyl)pyrazol-3-yl]pyridin-2-amine
CID 118555332
N-[3-ethenyl-6-(2-fluorophenyl)-4-[5-[1-(2-pyrazol-1-ylethyl)pyrazol-4-yl]-3-pyridinyl]-2-pyridinyl]ethanimine
CID 123784625

Frequently Asked Questions

What is the IUPAC name of 5-bromopyridin-2-amine;[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]boronic acid;5-[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]pyridin-2-amine;methane?
The IUPAC name of 5-bromopyridin-2-amine;[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]boronic acid;5-[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]pyridin-2-amine;methane (CID 157267616) is 5-bromopyridin-2-amine;[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]boronic acid;5-[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]pyridin-2-amine;methane.
What is the SMILES notation for 5-bromopyridin-2-amine;[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]boronic acid;5-[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]pyridin-2-amine;methane?
The canonical SMILES for 5-bromopyridin-2-amine;[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]boronic acid;5-[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]pyridin-2-amine;methane is C.Cn1nc(-c2ccccc2F)cc1-c1ccc(N)nc1.Cn1nc(-c2ccccc2F)cc1B(O)O.Nc1ccc(Br)cn1.
What is the InChIKey of 5-bromopyridin-2-amine;[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]boronic acid;5-[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]pyridin-2-amine;methane?
The InChIKey is AYEGASAVLVSZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN4.C10H10BFN2O2.C5H5BrN2.CH4/c1-20-14(10-6-7-15(17)18-9-10)8-13(19-20)11-4-2-3-5-12(11)16;1-14-10(11(15)16)6-9(13-14)7-4-2-3-5-8(7)12;6-4-1-2-5(7)8-3-4;/h2-9H,1H3,(H2,17,18);2-6,15-16H,1H3;1-3H,(H2,7,8);1H4.
What are the key properties of 5-bromopyridin-2-amine;[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]boronic acid;5-[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]pyridin-2-amine;methane?
5-bromopyridin-2-amine;[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]boronic acid;5-[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]pyridin-2-amine;methane has a molecular weight of 677.36 g/mol, XLogP of 4.84, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromopyridin-2-amine;[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]boronic acid;5-[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]pyridin-2-amine;methane is sourced from PubChem (CID 157267616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).