5-bromo-N-[(2-fluorophenyl)methyl]pyrimidin-2-amine;N-[(2-fluorophenyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-2-amine;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid

C32H28BBrF8N10O2 — CID 157227168

IUPAC5-bromo-N-[(2-fluorophenyl)methyl]pyrimidin-2-amine;N-[(2-fluorophenyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-2-amine;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid
SMILESCn1nc(C(F)(F)F)cc1-c1cnc(NCc2ccccc2F)nc1.Cn1nc(C(F)(F)F)cc1B(O)O.Fc1ccccc1CNc1ncc(Br)cn1
InChIInChI=1S/C16H13F4N5.C11H9BrFN3.C5H6BF3N2O2/c1-25-13(6-14(24-25)16(18,19)20)11-8-22-15(23-9-11)21-7-10-4-2-3-5-12(10)17;12-9-6-15-11(16-7-9)14-5-8-3-1-2-4-10(8)13;1-11-4(6(12)13)2-3(10-11)5(7,8)9/h2-6,8-9H,7H2,1H3,(H,21,22,23);1-4,6-7H,5H2,(H,14,15,16);2,12-13H,1H3
InChIKeyATRDYFLEUVONTC-UHFFFAOYSA-N
MW827.34 g/mol
LogP5.76
Rot. Bonds8

About 5-bromo-N-[(2-fluorophenyl)methyl]pyrimidin-2-amine;N-[(2-fluorophenyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-2-amine;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid

5-bromo-N-[(2-fluorophenyl)methyl]pyrimidin-2-amine;N-[(2-fluorophenyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-2-amine;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid (PubChem CID 157227168) has the molecular formula C32H28BBrF8N10O2 and a molecular weight of 827.34 g/mol. Its IUPAC name is 5-bromo-N-[(2-fluorophenyl)methyl]pyrimidin-2-amine;N-[(2-fluorophenyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-2-amine;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid.

Molecular Properties

Compound Name5-bromo-N-[(2-fluorophenyl)methyl]pyrimidin-2-amine;N-[(2-fluorophenyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-2-amine;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid
PubChem CID157227168
Molecular FormulaC32H28BBrF8N10O2
Molecular Weight827.34 g/mol
Exact Mass826.15
IUPAC Name5-bromo-N-[(2-fluorophenyl)methyl]pyrimidin-2-amine;N-[(2-fluorophenyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-2-amine;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid
SMILESCn1nc(C(F)(F)F)cc1-c1cnc(NCc2ccccc2F)nc1.Cn1nc(C(F)(F)F)cc1B(O)O.Fc1ccccc1CNc1ncc(Br)cn1
InChIInChI=1S/C16H13F4N5.C11H9BrFN3.C5H6BF3N2O2/c1-25-13(6-14(24-25)16(18,19)20)11-8-22-15(23-9-11)21-7-10-4-2-3-5-12(10)17;12-9-6-15-11(16-7-9)14-5-8-3-1-2-4-10(8)13;1-11-4(6(12)13)2-3(10-11)5(7,8)9/h2-6,8-9H,7H2,1H3,(H,21,22,23);1-4,6-7H,5H2,(H,14,15,16);2,12-13H,1H3
InChIKeyATRDYFLEUVONTC-UHFFFAOYSA-N
XLogP5.76
TPSA151.72 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500827.34
LogP ≤ 55.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5-bromo-N-[(2-fluorophenyl)methyl]pyrimidin-2-amine;N-[(2-fluorophenyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-2-amine;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid with MolForge

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Related Compounds

N-[(2-fluorophenyl)methyl]-5-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]pyrimidin-2-amine
CID 71086590
N-[(2,6-difluorophenyl)methyl]-5-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]pyrimidin-2-amine
CID 71086622
US11208400, Example 473
CID 134440180
US11208400, Example 548
CID 134440605
US11208400, Example 552
CID 134440918
US11208400, Example 485
CID 134440591
4-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]-N-(1-methyl-2-pyridin-3-ylethyl)pyrimidin-2-amine
CID 46993645
4-(difluoromethyl)-6-(1-ethyl-5-methylpyrazol-4-yl)-N-[(2S)-2-methyl-3-(3-methylpyrazol-1-yl)propyl]pyrimidin-2-amine
CID 51852597
N-[(S)-(4-fluorophenyl)-pyridin-4-ylmethyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine
CID 52280394
N-benzyl-4-[2-(4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-amine
CID 10226653
CID 89186889
CID 89186889
N-[(2,4-difluorophenyl)methyl]-6-(1-methylpyrazol-4-yl)-2-[5-(trifluoromethyl)pyridin-3-yl]pyrimidin-4-amine
CID 90315293

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(2-fluorophenyl)methyl]pyrimidin-2-amine;N-[(2-fluorophenyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-2-amine;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid?
The IUPAC name of 5-bromo-N-[(2-fluorophenyl)methyl]pyrimidin-2-amine;N-[(2-fluorophenyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-2-amine;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid (CID 157227168) is 5-bromo-N-[(2-fluorophenyl)methyl]pyrimidin-2-amine;N-[(2-fluorophenyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-2-amine;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid.
What is the SMILES notation for 5-bromo-N-[(2-fluorophenyl)methyl]pyrimidin-2-amine;N-[(2-fluorophenyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-2-amine;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid?
The canonical SMILES for 5-bromo-N-[(2-fluorophenyl)methyl]pyrimidin-2-amine;N-[(2-fluorophenyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-2-amine;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid is Cn1nc(C(F)(F)F)cc1-c1cnc(NCc2ccccc2F)nc1.Cn1nc(C(F)(F)F)cc1B(O)O.Fc1ccccc1CNc1ncc(Br)cn1.
What is the InChIKey of 5-bromo-N-[(2-fluorophenyl)methyl]pyrimidin-2-amine;N-[(2-fluorophenyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-2-amine;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid?
The InChIKey is ATRDYFLEUVONTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F4N5.C11H9BrFN3.C5H6BF3N2O2/c1-25-13(6-14(24-25)16(18,19)20)11-8-22-15(23-9-11)21-7-10-4-2-3-5-12(10)17;12-9-6-15-11(16-7-9)14-5-8-3-1-2-4-10(8)13;1-11-4(6(12)13)2-3(10-11)5(7,8)9/h2-6,8-9H,7H2,1H3,(H,21,22,23);1-4,6-7H,5H2,(H,14,15,16);2,12-13H,1H3.
What are the key properties of 5-bromo-N-[(2-fluorophenyl)methyl]pyrimidin-2-amine;N-[(2-fluorophenyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-2-amine;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid?
5-bromo-N-[(2-fluorophenyl)methyl]pyrimidin-2-amine;N-[(2-fluorophenyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-2-amine;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid has a molecular weight of 827.34 g/mol, XLogP of 5.76, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(2-fluorophenyl)methyl]pyrimidin-2-amine;N-[(2-fluorophenyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-2-amine;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid is sourced from PubChem (CID 157227168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).