N-[3-(3-bromopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-(trifluoromethyl)benzamide;methane;(2-methoxypyrimidin-5-yl)boronic acid;N-[3-[3-(2-methoxypyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide

C51H40BBrF6N12O6 — CID 162144175

About N-[3-(3-bromopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-(trifluoromethyl)benzamide;methane;(2-methoxypyrimidin-5-yl)boronic acid;N-[3-[3-(2-methoxypyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide

N-[3-(3-bromopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-(trifluoromethyl)benzamide;methane;(2-methoxypyrimidin-5-yl)boronic acid;N-[3-[3-(2-methoxypyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 162144175) has the molecular formula C51H40BBrF6N12O6 and a molecular weight of 1121.66 g/mol. Its IUPAC name is N-[3-(3-bromopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-(trifluoromethyl)benzamide;methane;(2-methoxypyrimidin-5-yl)boronic acid;N-[3-[3-(2-methoxypyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-(3-bromopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-(trifluoromethyl)benzamide;methane;(2-methoxypyrimidin-5-yl)boronic acid;N-[3-[3-(2-methoxypyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 162144175
• Molecular Formula: C51H40BBrF6N12O6
• Molecular Weight: 1121.66 g/mol
• Exact Mass: 1120.24
• IUPAC Name: N-[3-(3-bromopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-(trifluoromethyl)benzamide;methane;(2-methoxypyrimidin-5-yl)boronic acid;N-[3-[3-(2-methoxypyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
• SMILES: C.COc1ncc(-c2cnn3c(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)ccnc23)cn1.COc1ncc(B(O)O)cn1.O=C(Nc1cccc(-c2ccnc3c(Br)cnn23)c1)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C25H17F3N6O2.C20H12BrF3N4O.C5H7BN2O3.CH4/c1-36-24-30-12-17(13-31-24)20-14-32-34-21(8-9-29-22(20)34)15-4-3-7-19(11-15)33-23(35)16-5-2-6-18(10-16)25(26,27)28;21-16-11-26-28-17(7-8-25-18(16)28)12-3-2-6-15(10-12)27-19(29)13-4-1-5-14(9-13)20(22,23)24;1-11-5-7-2-4(3-8-5)6(9)10;/h2-14H,1H3,(H,33,35);1-11H,(H,27,29);2-3,9-10H,1H3;1H4
• InChIKey: ZKIDTILLKLGHPM-UHFFFAOYSA-N
• XLogP: 9.36
• TPSA: 229.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1121.66
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-bromopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-(trifluoromethyl)benzamide;methane;(2-methoxypyrimidin-5-yl)boronic acid;N-[3-[3-(2-methoxypyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-(3-bromopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-(trifluoromethyl)benzamide;methane;(2-methoxypyrimidin-5-yl)boronic acid;N-[3-[3-(2-methoxypyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 162144175) is N-[3-(3-bromopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-(trifluoromethyl)benzamide;methane;(2-methoxypyrimidin-5-yl)boronic acid;N-[3-[3-(2-methoxypyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[3-(3-bromopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-(trifluoromethyl)benzamide;methane;(2-methoxypyrimidin-5-yl)boronic acid;N-[3-[3-(2-methoxypyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-(3-bromopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-(trifluoromethyl)benzamide;methane;(2-methoxypyrimidin-5-yl)boronic acid;N-[3-[3-(2-methoxypyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide is C.COc1ncc(-c2cnn3c(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)ccnc23)cn1.COc1ncc(B(O)O)cn1.O=C(Nc1cccc(-c2ccnc3c(Br)cnn23)c1)c1cccc(C(F)(F)F)c1.

What is the InChIKey of N-[3-(3-bromopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-(trifluoromethyl)benzamide;methane;(2-methoxypyrimidin-5-yl)boronic acid;N-[3-[3-(2-methoxypyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?

The InChIKey is ZKIDTILLKLGHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N6O2.C20H12BrF3N4O.C5H7BN2O3.CH4/c1-36-24-30-12-17(13-31-24)20-14-32-34-21(8-9-29-22(20)34)15-4-3-7-19(11-15)33-23(35)16-5-2-6-18(10-16)25(26,27)28;21-16-11-26-28-17(7-8-25-18(16)28)12-3-2-6-15(10-12)27-19(29)13-4-1-5-14(9-13)20(22,23)24;1-11-5-7-2-4(3-8-5)6(9)10;/h2-14H,1H3,(H,33,35);1-11H,(H,27,29);2-3,9-10H,1H3;1H4.

What are the key properties of N-[3-(3-bromopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-(trifluoromethyl)benzamide;methane;(2-methoxypyrimidin-5-yl)boronic acid;N-[3-[3-(2-methoxypyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?

N-[3-(3-bromopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-(trifluoromethyl)benzamide;methane;(2-methoxypyrimidin-5-yl)boronic acid;N-[3-[3-(2-methoxypyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 1121.66 g/mol, XLogP of 9.36, 10 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-bromopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-(trifluoromethyl)benzamide;methane;(2-methoxypyrimidin-5-yl)boronic acid;N-[3-[3-(2-methoxypyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 162144175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).