4-bromobenzoic acid;4-bromo-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-3-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;4-methylpyridin-2-amine;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C87H94BBr2F6IN20O11 — CID 157486854

About 4-bromobenzoic acid;4-bromo-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-3-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;4-methylpyridin-2-amine;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-bromobenzoic acid;4-bromo-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-3-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;4-methylpyridin-2-amine;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 157486854) has the molecular formula C87H94BBr2F6IN20O11 and a molecular weight of 2007.35 g/mol. Its IUPAC name is 4-bromobenzoic acid;4-bromo-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-3-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;4-methylpyridin-2-amine;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 4-bromobenzoic acid;4-bromo-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-3-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;4-methylpyridin-2-amine;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• PubChem CID: 157486854
• Molecular Formula: C87H94BBr2F6IN20O11
• Molecular Weight: 2007.35 g/mol
• Exact Mass: 2004.48
• IUPAC Name: 4-bromobenzoic acid;4-bromo-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-3-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;4-methylpyridin-2-amine;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• SMILES: CB1OC(C)(C)C(C)(C)O1.CC(C)(C)OC(=O)N1CC[C@@H](n2nc(I)c3c(N)ncnc32)C1.Cc1ccnc(N)c1.Cc1ccnc(NC(=O)c2ccc(-c3nn([C@@H]4CCN(C(=O)OC(C)(C)C)C4)c4ncnc(N)c34)cc2)c1.O=C(Nc1cc(C(F)(F)F)ccn1)c1ccc(Br)cc1.O=C(Nc1cc(C(F)(F)F)ccn1)c1ccccc1.O=C(O)c1ccc(Br)cc1
• InChI: InChI=1S/C27H30N8O3.C14H19IN6O2.C13H8BrF3N2O.C13H9F3N2O.C7H15BO2.C7H5BrO2.C6H8N2/c1-16-9-11-29-20(13-16)32-25(36)18-7-5-17(6-8-18)22-21-23(28)30-15-31-24(21)35(33-22)19-10-12-34(14-19)26(37)38-27(2,3)4;1-14(2,3)23-13(22)20-5-4-8(6-20)21-12-9(10(15)19-21)11(16)17-7-18-12;14-10-3-1-8(2-4-10)12(20)19-11-7-9(5-6-18-11)13(15,16)17;14-13(15,16)10-6-7-17-11(8-10)18-12(19)9-4-2-1-3-5-9;1-6(2)7(3,4)10-8(5)9-6;8-6-3-1-5(2-4-6)7(9)10;1-5-2-3-8-6(7)4-5/h5-9,11,13,15,19H,10,12,14H2,1-4H3,(H2,28,30,31)(H,29,32,36);7-8H,4-6H2,1-3H3,(H2,16,17,18);1-7H,(H,18,19,20);1-8H,(H,17,18,19);1-5H3;1-4H,(H,9,10);2-4H,1H3,(H2,7,8)/t19-;8-;;;;;/m11...../s1
• InChIKey: BWUXTKWKYFXEEO-SNOALWATSA-N
• XLogP: 18.70
• TPSA: 418.96 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 25
• Rotatable Bonds: 10
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2007.35
LogP ≤ 5	18.70
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromobenzoic acid;4-bromo-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-3-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;4-methylpyridin-2-amine;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The IUPAC name of 4-bromobenzoic acid;4-bromo-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-3-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;4-methylpyridin-2-amine;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 157486854) is 4-bromobenzoic acid;4-bromo-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-3-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;4-methylpyridin-2-amine;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

What is the SMILES notation for 4-bromobenzoic acid;4-bromo-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-3-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;4-methylpyridin-2-amine;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The canonical SMILES for 4-bromobenzoic acid;4-bromo-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-3-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;4-methylpyridin-2-amine;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CB1OC(C)(C)C(C)(C)O1.CC(C)(C)OC(=O)N1CC[C@@H](n2nc(I)c3c(N)ncnc32)C1.Cc1ccnc(N)c1.Cc1ccnc(NC(=O)c2ccc(-c3nn([C@@H]4CCN(C(=O)OC(C)(C)C)C4)c4ncnc(N)c34)cc2)c1.O=C(Nc1cc(C(F)(F)F)ccn1)c1ccc(Br)cc1.O=C(Nc1cc(C(F)(F)F)ccn1)c1ccccc1.O=C(O)c1ccc(Br)cc1.

What is the InChIKey of 4-bromobenzoic acid;4-bromo-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-3-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;4-methylpyridin-2-amine;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The InChIKey is BWUXTKWKYFXEEO-SNOALWATSA-N. The full InChI is InChI=1S/C27H30N8O3.C14H19IN6O2.C13H8BrF3N2O.C13H9F3N2O.C7H15BO2.C7H5BrO2.C6H8N2/c1-16-9-11-29-20(13-16)32-25(36)18-7-5-17(6-8-18)22-21-23(28)30-15-31-24(21)35(33-22)19-10-12-34(14-19)26(37)38-27(2,3)4;1-14(2,3)23-13(22)20-5-4-8(6-20)21-12-9(10(15)19-21)11(16)17-7-18-12;14-10-3-1-8(2-4-10)12(20)19-11-7-9(5-6-18-11)13(15,16)17;14-13(15,16)10-6-7-17-11(8-10)18-12(19)9-4-2-1-3-5-9;1-6(2)7(3,4)10-8(5)9-6;8-6-3-1-5(2-4-6)7(9)10;1-5-2-3-8-6(7)4-5/h5-9,11,13,15,19H,10,12,14H2,1-4H3,(H2,28,30,31)(H,29,32,36);7-8H,4-6H2,1-3H3,(H2,16,17,18);1-7H,(H,18,19,20);1-8H,(H,17,18,19);1-5H3;1-4H,(H,9,10);2-4H,1H3,(H2,7,8)/t19-;8-;;;;;/m11...../s1.

What are the key properties of 4-bromobenzoic acid;4-bromo-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-3-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;4-methylpyridin-2-amine;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

4-bromobenzoic acid;4-bromo-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-3-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;4-methylpyridin-2-amine;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 2007.35 g/mol, XLogP of 18.70, 10 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromobenzoic acid;4-bromo-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-3-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;4-methylpyridin-2-amine;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 157486854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).