5-[(2R,3R)-3-amino-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;4-tert-butyl-2-fluorobenzoic acid;5-[(2R,3R)-3-[(4-tert-butyl-2-fluorobenzoyl)amino]-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;methyl 2-amino-4-tert-butylbenzoate;methyl 4-tert-butyl-2-fluorobenzoate

C₇₆H₁₀₀F₃N₁₇O₉ — CID 157050386

About 5-[(2R,3R)-3-amino-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;4-tert-butyl-2-fluorobenzoic acid;5-[(2R,3R)-3-[(4-tert-butyl-2-fluorobenzoyl)amino]-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;methyl 2-amino-4-tert-butylbenzoate;methyl 4-tert-butyl-2-fluorobenzoate

5-[(2R,3R)-3-amino-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;4-tert-butyl-2-fluorobenzoic acid;5-[(2R,3R)-3-[(4-tert-butyl-2-fluorobenzoyl)amino]-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;methyl 2-amino-4-tert-butylbenzoate;methyl 4-tert-butyl-2-fluorobenzoate (PubChem CID 157050386) has the molecular formula C₇₆H₁₀₀F₃N₁₇O₉ and a molecular weight of 1452.74 g/mol. Its IUPAC name is 5-[(2R,3R)-3-amino-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;4-tert-butyl-2-fluorobenzoic acid;5-[(2R,3R)-3-[(4-tert-butyl-2-fluorobenzoyl)amino]-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;methyl 2-amino-4-tert-butylbenzoate;methyl 4-tert-butyl-2-fluorobenzoate.

Molecular Properties

• Compound Name: 5-[(2R,3R)-3-amino-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;4-tert-butyl-2-fluorobenzoic acid;5-[(2R,3R)-3-[(4-tert-butyl-2-fluorobenzoyl)amino]-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;methyl 2-amino-4-tert-butylbenzoate;methyl 4-tert-butyl-2-fluorobenzoate
• PubChem CID: 157050386
• Molecular Formula: C₇₆H₁₀₀F₃N₁₇O₉
• Molecular Weight: 1452.74 g/mol
• Exact Mass: 1451.78
• IUPAC Name: 5-[(2R,3R)-3-amino-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;4-tert-butyl-2-fluorobenzoic acid;5-[(2R,3R)-3-[(4-tert-butyl-2-fluorobenzoyl)amino]-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;methyl 2-amino-4-tert-butylbenzoate;methyl 4-tert-butyl-2-fluorobenzoate
• SMILES: CC(C)(C)c1ccc(C(=O)O)c(F)c1.COC(=O)c1ccc(C(C)(C)C)cc1F.COC(=O)c1ccc(C(C)(C)C)cc1N.C[C@@H]1[C@H](N)CCCN1c1cnc(C(N)=O)c(Nc2cnn(C)c2)n1.C[C@@H]1[C@H](NC(=O)c2ccc(C(C)(C)C)cc2F)CCCN1c1cnc(C(N)=O)c(Nc2cnn(C)c2)n1
• InChI: InChI=1S/C26H33FN8O2.C15H22N8O.C12H15FO2.C12H17NO2.C11H13FO2/c1-15-20(32-25(37)18-9-8-16(11-19(18)27)26(2,3)4)7-6-10-35(15)21-13-29-22(23(28)36)24(33-21)31-17-12-30-34(5)14-17;1-9-11(16)4-3-5-23(9)12-7-18-13(14(17)24)15(21-12)20-10-6-19-22(2)8-10;2*1-12(2,3)8-5-6-9(10(13)7-8)11(14)15-4;1-11(2,3)7-4-5-8(10(13)14)9(12)6-7/h8-9,11-15,20H,6-7,10H2,1-5H3,(H2,28,36)(H,31,33)(H,32,37);6-9,11H,3-5,16H2,1-2H3,(H2,17,24)(H,20,21);5-7H,1-4H3;5-7H,13H2,1-4H3;4-6H,1-3H3,(H,13,14)/t15-,20-;9-,11-;;;/m11.../s1
• InChIKey: AADAMIAASVMSPH-DJHPDBCSSA-N
• XLogP: 11.73
• TPSA: 374.96 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 13
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1452.74
LogP ≤ 5	11.73
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(2R,3R)-3-amino-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;4-tert-butyl-2-fluorobenzoic acid;5-[(2R,3R)-3-[(4-tert-butyl-2-fluorobenzoyl)amino]-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;methyl 2-amino-4-tert-butylbenzoate;methyl 4-tert-butyl-2-fluorobenzoate?

The IUPAC name of 5-[(2R,3R)-3-amino-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;4-tert-butyl-2-fluorobenzoic acid;5-[(2R,3R)-3-[(4-tert-butyl-2-fluorobenzoyl)amino]-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;methyl 2-amino-4-tert-butylbenzoate;methyl 4-tert-butyl-2-fluorobenzoate (CID 157050386) is 5-[(2R,3R)-3-amino-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;4-tert-butyl-2-fluorobenzoic acid;5-[(2R,3R)-3-[(4-tert-butyl-2-fluorobenzoyl)amino]-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;methyl 2-amino-4-tert-butylbenzoate;methyl 4-tert-butyl-2-fluorobenzoate.

What is the SMILES notation for 5-[(2R,3R)-3-amino-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;4-tert-butyl-2-fluorobenzoic acid;5-[(2R,3R)-3-[(4-tert-butyl-2-fluorobenzoyl)amino]-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;methyl 2-amino-4-tert-butylbenzoate;methyl 4-tert-butyl-2-fluorobenzoate?

The canonical SMILES for 5-[(2R,3R)-3-amino-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;4-tert-butyl-2-fluorobenzoic acid;5-[(2R,3R)-3-[(4-tert-butyl-2-fluorobenzoyl)amino]-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;methyl 2-amino-4-tert-butylbenzoate;methyl 4-tert-butyl-2-fluorobenzoate is CC(C)(C)c1ccc(C(=O)O)c(F)c1.COC(=O)c1ccc(C(C)(C)C)cc1F.COC(=O)c1ccc(C(C)(C)C)cc1N.C[C@@H]1[C@H](N)CCCN1c1cnc(C(N)=O)c(Nc2cnn(C)c2)n1.C[C@@H]1[C@H](NC(=O)c2ccc(C(C)(C)C)cc2F)CCCN1c1cnc(C(N)=O)c(Nc2cnn(C)c2)n1.

What is the InChIKey of 5-[(2R,3R)-3-amino-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;4-tert-butyl-2-fluorobenzoic acid;5-[(2R,3R)-3-[(4-tert-butyl-2-fluorobenzoyl)amino]-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;methyl 2-amino-4-tert-butylbenzoate;methyl 4-tert-butyl-2-fluorobenzoate?

The InChIKey is AADAMIAASVMSPH-DJHPDBCSSA-N. The full InChI is InChI=1S/C26H33FN8O2.C15H22N8O.C12H15FO2.C12H17NO2.C11H13FO2/c1-15-20(32-25(37)18-9-8-16(11-19(18)27)26(2,3)4)7-6-10-35(15)21-13-29-22(23(28)36)24(33-21)31-17-12-30-34(5)14-17;1-9-11(16)4-3-5-23(9)12-7-18-13(14(17)24)15(21-12)20-10-6-19-22(2)8-10;2*1-12(2,3)8-5-6-9(10(13)7-8)11(14)15-4;1-11(2,3)7-4-5-8(10(13)14)9(12)6-7/h8-9,11-15,20H,6-7,10H2,1-5H3,(H2,28,36)(H,31,33)(H,32,37);6-9,11H,3-5,16H2,1-2H3,(H2,17,24)(H,20,21);5-7H,1-4H3;5-7H,13H2,1-4H3;4-6H,1-3H3,(H,13,14)/t15-,20-;9-,11-;;;/m11.../s1.

What are the key properties of 5-[(2R,3R)-3-amino-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;4-tert-butyl-2-fluorobenzoic acid;5-[(2R,3R)-3-[(4-tert-butyl-2-fluorobenzoyl)amino]-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;methyl 2-amino-4-tert-butylbenzoate;methyl 4-tert-butyl-2-fluorobenzoate?

5-[(2R,3R)-3-amino-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;4-tert-butyl-2-fluorobenzoic acid;5-[(2R,3R)-3-[(4-tert-butyl-2-fluorobenzoyl)amino]-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;methyl 2-amino-4-tert-butylbenzoate;methyl 4-tert-butyl-2-fluorobenzoate has a molecular weight of 1452.74 g/mol, XLogP of 11.73, 13 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2R,3R)-3-amino-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;4-tert-butyl-2-fluorobenzoic acid;5-[(2R,3R)-3-[(4-tert-butyl-2-fluorobenzoyl)amino]-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;methyl 2-amino-4-tert-butylbenzoate;methyl 4-tert-butyl-2-fluorobenzoate is sourced from PubChem (CID 157050386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157050386 — identifiers, structure, computed properties (public domain)

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