sodium;5-amino-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;4-[2-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]acetyl]benzoate;4-methoxycarbonylbenzoic acid;methyl 4-[2-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]acetyl]benzoate

C79H70F3N16NaO13 — CID 160573809

About sodium;5-amino-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;4-[2-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]acetyl]benzoate;4-methoxycarbonylbenzoic acid;methyl 4-[2-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]acetyl]benzoate

sodium;5-amino-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;4-[2-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]acetyl]benzoate;4-methoxycarbonylbenzoic acid;methyl 4-[2-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]acetyl]benzoate (PubChem CID 160573809) has the molecular formula C79H70F3N16NaO13 and a molecular weight of 1531.51 g/mol. Its IUPAC name is sodium;5-amino-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;4-[2-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]acetyl]benzoate;4-methoxycarbonylbenzoic acid;methyl 4-[2-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]acetyl]benzoate.

Molecular Properties

• Compound Name: sodium;5-amino-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;4-[2-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]acetyl]benzoate;4-methoxycarbonylbenzoic acid;methyl 4-[2-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]acetyl]benzoate
• PubChem CID: 160573809
• Molecular Formula: C79H70F3N16NaO13
• Molecular Weight: 1531.51 g/mol
• Exact Mass: 1530.52
• IUPAC Name: sodium;5-amino-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;4-[2-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]acetyl]benzoate;4-methoxycarbonylbenzoic acid;methyl 4-[2-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]acetyl]benzoate
• SMILES: CC(C)n1cnnc1-c1cccc(NC(=O)c2cc(CC(=O)c3ccc(C(=O)[O-])cc3)ccc2F)n1.CC(C)n1cnnc1-c1cccc(NC(=O)c2cc(N)ccc2F)n1.COC(=O)c1ccc(C(=O)Cc2ccc(F)c(C(=O)Nc3cccc(-c4nncn4C(C)C)n3)c2)cc1.COC(=O)c1ccc(C(=O)O)cc1.[Na+]
• InChI: InChI=1S/C27H24FN5O4.C26H22FN5O4.C17H17FN6O.C9H8O4.Na/c1-16(2)33-15-29-32-25(33)22-5-4-6-24(30-22)31-26(35)20-13-17(7-12-21(20)28)14-23(34)18-8-10-19(11-9-18)27(36)37-3;1-15(2)32-14-28-31-24(32)21-4-3-5-23(29-21)30-25(34)19-12-16(6-11-20(19)27)13-22(33)17-7-9-18(10-8-17)26(35)36;1-10(2)24-9-20-23-16(24)14-4-3-5-15(21-14)22-17(25)12-8-11(19)6-7-13(12)18;1-13-9(12)7-4-2-6(3-5-7)8(10)11;/h4-13,15-16H,14H2,1-3H3,(H,30,31,35);3-12,14-15H,13H2,1-2H3,(H,35,36)(H,29,30,34);3-10H,19H2,1-2H3,(H,21,22,25);2-5H,1H3,(H,10,11);/q;;;;+1/p-1
• InChIKey: LWGRVZOVSOQLGO-UHFFFAOYSA-M
• XLogP: 8.70
• TPSA: 408.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 22
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1531.51
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;5-amino-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;4-[2-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]acetyl]benzoate;4-methoxycarbonylbenzoic acid;methyl 4-[2-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]acetyl]benzoate?

The IUPAC name of sodium;5-amino-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;4-[2-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]acetyl]benzoate;4-methoxycarbonylbenzoic acid;methyl 4-[2-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]acetyl]benzoate (CID 160573809) is sodium;5-amino-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;4-[2-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]acetyl]benzoate;4-methoxycarbonylbenzoic acid;methyl 4-[2-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]acetyl]benzoate.

What is the SMILES notation for sodium;5-amino-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;4-[2-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]acetyl]benzoate;4-methoxycarbonylbenzoic acid;methyl 4-[2-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]acetyl]benzoate?

The canonical SMILES for sodium;5-amino-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;4-[2-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]acetyl]benzoate;4-methoxycarbonylbenzoic acid;methyl 4-[2-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]acetyl]benzoate is CC(C)n1cnnc1-c1cccc(NC(=O)c2cc(CC(=O)c3ccc(C(=O)[O-])cc3)ccc2F)n1.CC(C)n1cnnc1-c1cccc(NC(=O)c2cc(N)ccc2F)n1.COC(=O)c1ccc(C(=O)Cc2ccc(F)c(C(=O)Nc3cccc(-c4nncn4C(C)C)n3)c2)cc1.COC(=O)c1ccc(C(=O)O)cc1.[Na+].

What is the InChIKey of sodium;5-amino-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;4-[2-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]acetyl]benzoate;4-methoxycarbonylbenzoic acid;methyl 4-[2-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]acetyl]benzoate?

The InChIKey is LWGRVZOVSOQLGO-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H24FN5O4.C26H22FN5O4.C17H17FN6O.C9H8O4.Na/c1-16(2)33-15-29-32-25(33)22-5-4-6-24(30-22)31-26(35)20-13-17(7-12-21(20)28)14-23(34)18-8-10-19(11-9-18)27(36)37-3;1-15(2)32-14-28-31-24(32)21-4-3-5-23(29-21)30-25(34)19-12-16(6-11-20(19)27)13-22(33)17-7-9-18(10-8-17)26(35)36;1-10(2)24-9-20-23-16(24)14-4-3-5-15(21-14)22-17(25)12-8-11(19)6-7-13(12)18;1-13-9(12)7-4-2-6(3-5-7)8(10)11;/h4-13,15-16H,14H2,1-3H3,(H,30,31,35);3-12,14-15H,13H2,1-2H3,(H,35,36)(H,29,30,34);3-10H,19H2,1-2H3,(H,21,22,25);2-5H,1H3,(H,10,11);/q;;;;+1/p-1.

What are the key properties of sodium;5-amino-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;4-[2-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]acetyl]benzoate;4-methoxycarbonylbenzoic acid;methyl 4-[2-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]acetyl]benzoate?

sodium;5-amino-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;4-[2-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]acetyl]benzoate;4-methoxycarbonylbenzoic acid;methyl 4-[2-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]acetyl]benzoate has a molecular weight of 1531.51 g/mol, XLogP of 8.70, 22 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;5-amino-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;4-[2-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]acetyl]benzoate;4-methoxycarbonylbenzoic acid;methyl 4-[2-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]acetyl]benzoate is sourced from PubChem (CID 160573809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).