N-(5-bromopyrimidin-2-yl)-2,6-difluorobenzamide;N-[(2,6-difluorophenyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-2-amine;methane;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid

C33H28BBrF10N10O3 — CID 159327578

IUPACN-(5-bromopyrimidin-2-yl)-2,6-difluorobenzamide;N-[(2,6-difluorophenyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-2-amine;methane;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid
SMILESC.Cn1nc(C(F)(F)F)cc1-c1cnc(NCc2c(F)cccc2F)nc1.Cn1nc(C(F)(F)F)cc1B(O)O.O=C(Nc1ncc(Br)cn1)c1c(F)cccc1F
InChIInChI=1S/C16H12F5N5.C11H6BrF2N3O.C5H6BF3N2O2.CH4/c1-26-13(5-14(25-26)16(19,20)21)9-6-22-15(23-7-9)24-8-10-11(17)3-2-4-12(10)18;12-6-4-15-11(16-5-6)17-10(18)9-7(13)2-1-3-8(9)14;1-11-4(6(12)13)2-3(10-11)5(7,8)9;/h2-7H,8H2,1H3,(H,22,23,24);1-5H,(H,15,16,17,18);2,12-13H,1H3;1H4
InChIKeyLEOCTESMDQAUCZ-UHFFFAOYSA-N
MW893.35 g/mol
LogP6.31
Rot. Bonds7

About N-(5-bromopyrimidin-2-yl)-2,6-difluorobenzamide;N-[(2,6-difluorophenyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-2-amine;methane;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid

N-(5-bromopyrimidin-2-yl)-2,6-difluorobenzamide;N-[(2,6-difluorophenyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-2-amine;methane;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid (PubChem CID 159327578) has the molecular formula C33H28BBrF10N10O3 and a molecular weight of 893.35 g/mol. Its IUPAC name is N-(5-bromopyrimidin-2-yl)-2,6-difluorobenzamide;N-[(2,6-difluorophenyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-2-amine;methane;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid.

Molecular Properties

Compound NameN-(5-bromopyrimidin-2-yl)-2,6-difluorobenzamide;N-[(2,6-difluorophenyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-2-amine;methane;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid
PubChem CID159327578
Molecular FormulaC33H28BBrF10N10O3
Molecular Weight893.35 g/mol
Exact Mass892.15
IUPAC NameN-(5-bromopyrimidin-2-yl)-2,6-difluorobenzamide;N-[(2,6-difluorophenyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-2-amine;methane;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid
SMILESC.Cn1nc(C(F)(F)F)cc1-c1cnc(NCc2c(F)cccc2F)nc1.Cn1nc(C(F)(F)F)cc1B(O)O.O=C(Nc1ncc(Br)cn1)c1c(F)cccc1F
InChIInChI=1S/C16H12F5N5.C11H6BrF2N3O.C5H6BF3N2O2.CH4/c1-26-13(5-14(25-26)16(19,20)21)9-6-22-15(23-7-9)24-8-10-11(17)3-2-4-12(10)18;12-6-4-15-11(16-5-6)17-10(18)9-7(13)2-1-3-8(9)14;1-11-4(6(12)13)2-3(10-11)5(7,8)9;/h2-7H,8H2,1H3,(H,22,23,24);1-5H,(H,15,16,17,18);2,12-13H,1H3;1H4
InChIKeyLEOCTESMDQAUCZ-UHFFFAOYSA-N
XLogP6.31
TPSA168.79 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500893.35
LogP ≤ 56.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-(5-bromopyrimidin-2-yl)-2,6-difluorobenzamide;N-[(2,6-difluorophenyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-2-amine;methane;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid with MolForge

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Related Compounds

4-[1-(2,4-Difluorobenzoyl)piperidin-4-yl]-3-[4-[5-methyl-2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]butanenitrile
CID 58014593
N-[5-ethyl-4-[2-[1-(5-fluoro-2-pyridinyl)pyrazol-3-yl]ethyl]pyrimidin-2-yl]benzamide
CID 140636137
N-[4-ethyl-5-fluoro-6-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]pyrimidin-2-yl]benzamide
CID 140636139
N-[4-ethyl-5-fluoro-6-[2-[1-(6-methyl-2-pyridinyl)pyrazol-3-yl]ethyl]pyrimidin-2-yl]benzamide
CID 140636141
N-[4-ethyl-5-fluoro-6-[2-[1-(5-fluoro-2-pyridinyl)pyrazol-3-yl]ethyl]pyrimidin-2-yl]benzamide
CID 140636142
N-[4-[2-[1-(3,4-difluorophenyl)pyrazol-3-yl]ethyl]-6-ethyl-5-fluoropyrimidin-2-yl]benzamide
CID 140636145
N-[4-ethyl-5-fluoro-6-[(2S)-1-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]propan-2-yl]pyrimidin-2-yl]benzamide
CID 140676700
N-[4-[(2S)-1-[4-(5-fluoro-2-pyridinyl)pyrazol-1-yl]propan-2-yl]-5-methylpyrimidin-2-yl]benzamide
CID 140676713
N-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-selenazol-2-yl]-2-fluorobenzamide;2-fluoro-N-[5-[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]-1,3-selenazol-2-yl]benzamide
CID 144353622
CID 157159817
CID 157159817
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
5-bromo-1,3-selenazol-2-amine;bis(N-(5-bromo-1,3-selenazol-2-yl)-2,6-difluorobenzamide);2,6-difluorobenzoyl chloride;2,6-difluoro-N-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-selenazol-2-yl]benzamide;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid
CID 157263661

Frequently Asked Questions

What is the IUPAC name of N-(5-bromopyrimidin-2-yl)-2,6-difluorobenzamide;N-[(2,6-difluorophenyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-2-amine;methane;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid?
The IUPAC name of N-(5-bromopyrimidin-2-yl)-2,6-difluorobenzamide;N-[(2,6-difluorophenyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-2-amine;methane;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid (CID 159327578) is N-(5-bromopyrimidin-2-yl)-2,6-difluorobenzamide;N-[(2,6-difluorophenyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-2-amine;methane;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid.
What is the SMILES notation for N-(5-bromopyrimidin-2-yl)-2,6-difluorobenzamide;N-[(2,6-difluorophenyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-2-amine;methane;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid?
The canonical SMILES for N-(5-bromopyrimidin-2-yl)-2,6-difluorobenzamide;N-[(2,6-difluorophenyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-2-amine;methane;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid is C.Cn1nc(C(F)(F)F)cc1-c1cnc(NCc2c(F)cccc2F)nc1.Cn1nc(C(F)(F)F)cc1B(O)O.O=C(Nc1ncc(Br)cn1)c1c(F)cccc1F.
What is the InChIKey of N-(5-bromopyrimidin-2-yl)-2,6-difluorobenzamide;N-[(2,6-difluorophenyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-2-amine;methane;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid?
The InChIKey is LEOCTESMDQAUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F5N5.C11H6BrF2N3O.C5H6BF3N2O2.CH4/c1-26-13(5-14(25-26)16(19,20)21)9-6-22-15(23-7-9)24-8-10-11(17)3-2-4-12(10)18;12-6-4-15-11(16-5-6)17-10(18)9-7(13)2-1-3-8(9)14;1-11-4(6(12)13)2-3(10-11)5(7,8)9;/h2-7H,8H2,1H3,(H,22,23,24);1-5H,(H,15,16,17,18);2,12-13H,1H3;1H4.
What are the key properties of N-(5-bromopyrimidin-2-yl)-2,6-difluorobenzamide;N-[(2,6-difluorophenyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-2-amine;methane;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid?
N-(5-bromopyrimidin-2-yl)-2,6-difluorobenzamide;N-[(2,6-difluorophenyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-2-amine;methane;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid has a molecular weight of 893.35 g/mol, XLogP of 6.31, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromopyrimidin-2-yl)-2,6-difluorobenzamide;N-[(2,6-difluorophenyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-2-amine;methane;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid is sourced from PubChem (CID 159327578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).