2-[[4-[5-amino-6-(2-amino-2-methylpropoxy)pyrazin-2-yl]phenyl]methylamino]-N-(4-fluorophenyl)-5-(trifluoromethyl)pyridine-3-carboxamide;tert-butyl 3-[(3-amino-6-bromopyrazin-2-yl)oxyamino]-3-methylbutanoate;tert-butyl N-[1-[3-amino-6-[4-[[[3-[(4-fluorophenyl)carbamoyl]-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]pyrazin-2-yl]oxy-2-methylpropan-2-yl]carbamate;tert-butyl N-(1-hydroxy-2-methylpropan-2-yl)carbamate;3,5-dibromopyrazin-2-amine;N-(4-fluorophenyl)-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylamino]-5-(trifluoromethyl)pyridine-3-carboxamide

C113H131BBr3F12N25O15 — CID 160599112

About 2-[[4-[5-amino-6-(2-amino-2-methylpropoxy)pyrazin-2-yl]phenyl]methylamino]-N-(4-fluorophenyl)-5-(trifluoromethyl)pyridine-3-carboxamide;tert-butyl 3-[(3-amino-6-bromopyrazin-2-yl)oxyamino]-3-methylbutanoate;tert-butyl N-[1-[3-amino-6-[4-[[[3-[(4-fluorophenyl)carbamoyl]-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]pyrazin-2-yl]oxy-2-methylpropan-2-yl]carbamate;tert-butyl N-(1-hydroxy-2-methylpropan-2-yl)carbamate;3,5-dibromopyrazin-2-amine;N-(4-fluorophenyl)-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylamino]-5-(trifluoromethyl)pyridine-3-carboxamide

2-[[4-[5-amino-6-(2-amino-2-methylpropoxy)pyrazin-2-yl]phenyl]methylamino]-N-(4-fluorophenyl)-5-(trifluoromethyl)pyridine-3-carboxamide;tert-butyl 3-[(3-amino-6-bromopyrazin-2-yl)oxyamino]-3-methylbutanoate;tert-butyl N-[1-[3-amino-6-[4-[[[3-[(4-fluorophenyl)carbamoyl]-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]pyrazin-2-yl]oxy-2-methylpropan-2-yl]carbamate;tert-butyl N-(1-hydroxy-2-methylpropan-2-yl)carbamate;3,5-dibromopyrazin-2-amine;N-(4-fluorophenyl)-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylamino]-5-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 160599112) has the molecular formula C113H131BBr3F12N25O15 and a molecular weight of 2557.95 g/mol. Its IUPAC name is 2-[[4-[5-amino-6-(2-amino-2-methylpropoxy)pyrazin-2-yl]phenyl]methylamino]-N-(4-fluorophenyl)-5-(trifluoromethyl)pyridine-3-carboxamide;tert-butyl 3-[(3-amino-6-bromopyrazin-2-yl)oxyamino]-3-methylbutanoate;tert-butyl N-[1-[3-amino-6-[4-[[[3-[(4-fluorophenyl)carbamoyl]-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]pyrazin-2-yl]oxy-2-methylpropan-2-yl]carbamate;tert-butyl N-(1-hydroxy-2-methylpropan-2-yl)carbamate;3,5-dibromopyrazin-2-amine;N-(4-fluorophenyl)-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylamino]-5-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[[4-[5-amino-6-(2-amino-2-methylpropoxy)pyrazin-2-yl]phenyl]methylamino]-N-(4-fluorophenyl)-5-(trifluoromethyl)pyridine-3-carboxamide;tert-butyl 3-[(3-amino-6-bromopyrazin-2-yl)oxyamino]-3-methylbutanoate;tert-butyl N-[1-[3-amino-6-[4-[[[3-[(4-fluorophenyl)carbamoyl]-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]pyrazin-2-yl]oxy-2-methylpropan-2-yl]carbamate;tert-butyl N-(1-hydroxy-2-methylpropan-2-yl)carbamate;3,5-dibromopyrazin-2-amine;N-(4-fluorophenyl)-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylamino]-5-(trifluoromethyl)pyridine-3-carboxamide
• PubChem CID: 160599112
• Molecular Formula: C113H131BBr3F12N25O15
• Molecular Weight: 2557.95 g/mol
• Exact Mass: 2553.77
• IUPAC Name: 2-[[4-[5-amino-6-(2-amino-2-methylpropoxy)pyrazin-2-yl]phenyl]methylamino]-N-(4-fluorophenyl)-5-(trifluoromethyl)pyridine-3-carboxamide;tert-butyl 3-[(3-amino-6-bromopyrazin-2-yl)oxyamino]-3-methylbutanoate;tert-butyl N-[1-[3-amino-6-[4-[[[3-[(4-fluorophenyl)carbamoyl]-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]pyrazin-2-yl]oxy-2-methylpropan-2-yl]carbamate;tert-butyl N-(1-hydroxy-2-methylpropan-2-yl)carbamate;3,5-dibromopyrazin-2-amine;N-(4-fluorophenyl)-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylamino]-5-(trifluoromethyl)pyridine-3-carboxamide
• SMILES: CC(C)(CC(=O)OC(C)(C)C)NOc1nc(Br)cnc1N.CC(C)(CO)NC(=O)OC(C)(C)C.CC(C)(COc1nc(-c2ccc(CNc3ncc(C(F)(F)F)cc3C(=O)Nc3ccc(F)cc3)cc2)cnc1N)NC(=O)OC(C)(C)C.CC(C)(N)COc1nc(-c2ccc(CNc3ncc(C(F)(F)F)cc3C(=O)Nc3ccc(F)cc3)cc2)cnc1N.CC1(C)OB(c2ccc(CNc3ncc(C(F)(F)F)cc3C(=O)Nc3ccc(F)cc3)cc2)OC1(C)C.Nc1ncc(Br)nc1Br
• InChI: InChI=1S/C33H35F4N7O4.C28H27F4N7O2.C26H26BF4N3O3.C13H21BrN4O3.C9H19NO3.C4H3Br2N3/c1-31(2,3)48-30(46)44-32(4,5)18-47-29-26(38)39-17-25(43-29)20-8-6-19(7-9-20)15-40-27-24(14-21(16-41-27)33(35,36)37)28(45)42-23-12-10-22(34)11-13-23;1-27(2,34)15-41-26-23(33)35-14-22(39-26)17-5-3-16(4-6-17)12-36-24-21(11-18(13-37-24)28(30,31)32)25(40)38-20-9-7-19(29)8-10-20;1-24(2)25(3,4)37-27(36-24)18-7-5-16(6-8-18)14-32-22-21(13-17(15-33-22)26(29,30)31)23(35)34-20-11-9-19(28)10-12-20;1-12(2,3)20-9(19)6-13(4,5)18-21-11-10(15)16-7-8(14)17-11;1-8(2,3)13-7(12)10-9(4,5)6-11;5-2-1-8-4(7)3(6)9-2/h6-14,16-17H,15,18H2,1-5H3,(H2,38,39)(H,40,41)(H,42,45)(H,44,46);3-11,13-14H,12,15,34H2,1-2H3,(H2,33,35)(H,36,37)(H,38,40);5-13,15H,14H2,1-4H3,(H,32,33)(H,34,35);7,18H,6H2,1-5H3,(H2,15,16);11H,6H2,1-5H3,(H,10,12);1H,(H2,7,8)
• InChIKey: REAOZHOGLTVOCG-UHFFFAOYSA-N
• XLogP: 22.57
• TPSA: 576.65 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 35
• Rotatable Bonds: 32
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2557.95
LogP ≤ 5	22.57
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[5-amino-6-(2-amino-2-methylpropoxy)pyrazin-2-yl]phenyl]methylamino]-N-(4-fluorophenyl)-5-(trifluoromethyl)pyridine-3-carboxamide;tert-butyl 3-[(3-amino-6-bromopyrazin-2-yl)oxyamino]-3-methylbutanoate;tert-butyl N-[1-[3-amino-6-[4-[[[3-[(4-fluorophenyl)carbamoyl]-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]pyrazin-2-yl]oxy-2-methylpropan-2-yl]carbamate;tert-butyl N-(1-hydroxy-2-methylpropan-2-yl)carbamate;3,5-dibromopyrazin-2-amine;N-(4-fluorophenyl)-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylamino]-5-(trifluoromethyl)pyridine-3-carboxamide?

The IUPAC name of 2-[[4-[5-amino-6-(2-amino-2-methylpropoxy)pyrazin-2-yl]phenyl]methylamino]-N-(4-fluorophenyl)-5-(trifluoromethyl)pyridine-3-carboxamide;tert-butyl 3-[(3-amino-6-bromopyrazin-2-yl)oxyamino]-3-methylbutanoate;tert-butyl N-[1-[3-amino-6-[4-[[[3-[(4-fluorophenyl)carbamoyl]-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]pyrazin-2-yl]oxy-2-methylpropan-2-yl]carbamate;tert-butyl N-(1-hydroxy-2-methylpropan-2-yl)carbamate;3,5-dibromopyrazin-2-amine;N-(4-fluorophenyl)-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylamino]-5-(trifluoromethyl)pyridine-3-carboxamide (CID 160599112) is 2-[[4-[5-amino-6-(2-amino-2-methylpropoxy)pyrazin-2-yl]phenyl]methylamino]-N-(4-fluorophenyl)-5-(trifluoromethyl)pyridine-3-carboxamide;tert-butyl 3-[(3-amino-6-bromopyrazin-2-yl)oxyamino]-3-methylbutanoate;tert-butyl N-[1-[3-amino-6-[4-[[[3-[(4-fluorophenyl)carbamoyl]-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]pyrazin-2-yl]oxy-2-methylpropan-2-yl]carbamate;tert-butyl N-(1-hydroxy-2-methylpropan-2-yl)carbamate;3,5-dibromopyrazin-2-amine;N-(4-fluorophenyl)-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylamino]-5-(trifluoromethyl)pyridine-3-carboxamide.

What is the SMILES notation for 2-[[4-[5-amino-6-(2-amino-2-methylpropoxy)pyrazin-2-yl]phenyl]methylamino]-N-(4-fluorophenyl)-5-(trifluoromethyl)pyridine-3-carboxamide;tert-butyl 3-[(3-amino-6-bromopyrazin-2-yl)oxyamino]-3-methylbutanoate;tert-butyl N-[1-[3-amino-6-[4-[[[3-[(4-fluorophenyl)carbamoyl]-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]pyrazin-2-yl]oxy-2-methylpropan-2-yl]carbamate;tert-butyl N-(1-hydroxy-2-methylpropan-2-yl)carbamate;3,5-dibromopyrazin-2-amine;N-(4-fluorophenyl)-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylamino]-5-(trifluoromethyl)pyridine-3-carboxamide?

The canonical SMILES for 2-[[4-[5-amino-6-(2-amino-2-methylpropoxy)pyrazin-2-yl]phenyl]methylamino]-N-(4-fluorophenyl)-5-(trifluoromethyl)pyridine-3-carboxamide;tert-butyl 3-[(3-amino-6-bromopyrazin-2-yl)oxyamino]-3-methylbutanoate;tert-butyl N-[1-[3-amino-6-[4-[[[3-[(4-fluorophenyl)carbamoyl]-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]pyrazin-2-yl]oxy-2-methylpropan-2-yl]carbamate;tert-butyl N-(1-hydroxy-2-methylpropan-2-yl)carbamate;3,5-dibromopyrazin-2-amine;N-(4-fluorophenyl)-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylamino]-5-(trifluoromethyl)pyridine-3-carboxamide is CC(C)(CC(=O)OC(C)(C)C)NOc1nc(Br)cnc1N.CC(C)(CO)NC(=O)OC(C)(C)C.CC(C)(COc1nc(-c2ccc(CNc3ncc(C(F)(F)F)cc3C(=O)Nc3ccc(F)cc3)cc2)cnc1N)NC(=O)OC(C)(C)C.CC(C)(N)COc1nc(-c2ccc(CNc3ncc(C(F)(F)F)cc3C(=O)Nc3ccc(F)cc3)cc2)cnc1N.CC1(C)OB(c2ccc(CNc3ncc(C(F)(F)F)cc3C(=O)Nc3ccc(F)cc3)cc2)OC1(C)C.Nc1ncc(Br)nc1Br.

What is the InChIKey of 2-[[4-[5-amino-6-(2-amino-2-methylpropoxy)pyrazin-2-yl]phenyl]methylamino]-N-(4-fluorophenyl)-5-(trifluoromethyl)pyridine-3-carboxamide;tert-butyl 3-[(3-amino-6-bromopyrazin-2-yl)oxyamino]-3-methylbutanoate;tert-butyl N-[1-[3-amino-6-[4-[[[3-[(4-fluorophenyl)carbamoyl]-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]pyrazin-2-yl]oxy-2-methylpropan-2-yl]carbamate;tert-butyl N-(1-hydroxy-2-methylpropan-2-yl)carbamate;3,5-dibromopyrazin-2-amine;N-(4-fluorophenyl)-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylamino]-5-(trifluoromethyl)pyridine-3-carboxamide?

The InChIKey is REAOZHOGLTVOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F4N7O4.C28H27F4N7O2.C26H26BF4N3O3.C13H21BrN4O3.C9H19NO3.C4H3Br2N3/c1-31(2,3)48-30(46)44-32(4,5)18-47-29-26(38)39-17-25(43-29)20-8-6-19(7-9-20)15-40-27-24(14-21(16-41-27)33(35,36)37)28(45)42-23-12-10-22(34)11-13-23;1-27(2,34)15-41-26-23(33)35-14-22(39-26)17-5-3-16(4-6-17)12-36-24-21(11-18(13-37-24)28(30,31)32)25(40)38-20-9-7-19(29)8-10-20;1-24(2)25(3,4)37-27(36-24)18-7-5-16(6-8-18)14-32-22-21(13-17(15-33-22)26(29,30)31)23(35)34-20-11-9-19(28)10-12-20;1-12(2,3)20-9(19)6-13(4,5)18-21-11-10(15)16-7-8(14)17-11;1-8(2,3)13-7(12)10-9(4,5)6-11;5-2-1-8-4(7)3(6)9-2/h6-14,16-17H,15,18H2,1-5H3,(H2,38,39)(H,40,41)(H,42,45)(H,44,46);3-11,13-14H,12,15,34H2,1-2H3,(H2,33,35)(H,36,37)(H,38,40);5-13,15H,14H2,1-4H3,(H,32,33)(H,34,35);7,18H,6H2,1-5H3,(H2,15,16);11H,6H2,1-5H3,(H,10,12);1H,(H2,7,8).

What are the key properties of 2-[[4-[5-amino-6-(2-amino-2-methylpropoxy)pyrazin-2-yl]phenyl]methylamino]-N-(4-fluorophenyl)-5-(trifluoromethyl)pyridine-3-carboxamide;tert-butyl 3-[(3-amino-6-bromopyrazin-2-yl)oxyamino]-3-methylbutanoate;tert-butyl N-[1-[3-amino-6-[4-[[[3-[(4-fluorophenyl)carbamoyl]-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]pyrazin-2-yl]oxy-2-methylpropan-2-yl]carbamate;tert-butyl N-(1-hydroxy-2-methylpropan-2-yl)carbamate;3,5-dibromopyrazin-2-amine;N-(4-fluorophenyl)-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylamino]-5-(trifluoromethyl)pyridine-3-carboxamide?

2-[[4-[5-amino-6-(2-amino-2-methylpropoxy)pyrazin-2-yl]phenyl]methylamino]-N-(4-fluorophenyl)-5-(trifluoromethyl)pyridine-3-carboxamide;tert-butyl 3-[(3-amino-6-bromopyrazin-2-yl)oxyamino]-3-methylbutanoate;tert-butyl N-[1-[3-amino-6-[4-[[[3-[(4-fluorophenyl)carbamoyl]-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]pyrazin-2-yl]oxy-2-methylpropan-2-yl]carbamate;tert-butyl N-(1-hydroxy-2-methylpropan-2-yl)carbamate;3,5-dibromopyrazin-2-amine;N-(4-fluorophenyl)-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylamino]-5-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 2557.95 g/mol, XLogP of 22.57, 32 rotatable bonds, 15 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[5-amino-6-(2-amino-2-methylpropoxy)pyrazin-2-yl]phenyl]methylamino]-N-(4-fluorophenyl)-5-(trifluoromethyl)pyridine-3-carboxamide;tert-butyl 3-[(3-amino-6-bromopyrazin-2-yl)oxyamino]-3-methylbutanoate;tert-butyl N-[1-[3-amino-6-[4-[[[3-[(4-fluorophenyl)carbamoyl]-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]pyrazin-2-yl]oxy-2-methylpropan-2-yl]carbamate;tert-butyl N-(1-hydroxy-2-methylpropan-2-yl)carbamate;3,5-dibromopyrazin-2-amine;N-(4-fluorophenyl)-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylamino]-5-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 160599112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).