tert-butyl 4-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[2-fluoro-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;6-fluoro-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide

C43H60F3N11O8 — CID 163731049

About tert-butyl 4-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[2-fluoro-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;6-fluoro-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide

tert-butyl 4-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[2-fluoro-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;6-fluoro-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide (PubChem CID 163731049) has the molecular formula C43H60F3N11O8 and a molecular weight of 916.02 g/mol. Its IUPAC name is tert-butyl 4-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[2-fluoro-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;6-fluoro-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: tert-butyl 4-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[2-fluoro-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;6-fluoro-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide
• PubChem CID: 163731049
• Molecular Formula: C43H60F3N11O8
• Molecular Weight: 916.02 g/mol
• Exact Mass: 915.46
• IUPAC Name: tert-butyl 4-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[2-fluoro-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;6-fluoro-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide
• SMILES: CNC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(F)n1.CNC(=O)c1ccc(N2CCNCC2)c(F)n1.COC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(F)n1
• InChI: InChI=1S/C16H23FN4O3.C16H22FN3O4.C11H15FN4O/c1-16(2,3)24-15(23)21-9-7-20(8-10-21)12-6-5-11(14(22)18-4)19-13(12)17;1-16(2,3)24-15(22)20-9-7-19(8-10-20)12-6-5-11(14(21)23-4)18-13(12)17;1-13-11(17)8-2-3-9(10(12)15-8)16-6-4-14-5-7-16/h5-6H,7-10H2,1-4H3,(H,18,22);5-6H,7-10H2,1-4H3;2-3,14H,4-7H2,1H3,(H,13,17)
• InChIKey: KZOJBLDNWMVSTJ-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 204.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	916.02
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[2-fluoro-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;6-fluoro-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide?

The IUPAC name of tert-butyl 4-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[2-fluoro-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;6-fluoro-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide (CID 163731049) is tert-butyl 4-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[2-fluoro-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;6-fluoro-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide.

What is the SMILES notation for tert-butyl 4-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[2-fluoro-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;6-fluoro-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide?

The canonical SMILES for tert-butyl 4-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[2-fluoro-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;6-fluoro-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide is CNC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(F)n1.CNC(=O)c1ccc(N2CCNCC2)c(F)n1.COC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(F)n1.

What is the InChIKey of tert-butyl 4-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[2-fluoro-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;6-fluoro-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide?

The InChIKey is KZOJBLDNWMVSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN4O3.C16H22FN3O4.C11H15FN4O/c1-16(2,3)24-15(23)21-9-7-20(8-10-21)12-6-5-11(14(22)18-4)19-13(12)17;1-16(2,3)24-15(22)20-9-7-19(8-10-20)12-6-5-11(14(21)23-4)18-13(12)17;1-13-11(17)8-2-3-9(10(12)15-8)16-6-4-14-5-7-16/h5-6H,7-10H2,1-4H3,(H,18,22);5-6H,7-10H2,1-4H3;2-3,14H,4-7H2,1H3,(H,13,17).

What are the key properties of tert-butyl 4-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[2-fluoro-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;6-fluoro-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide?

tert-butyl 4-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[2-fluoro-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;6-fluoro-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide has a molecular weight of 916.02 g/mol, XLogP of 3.69, 6 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[2-fluoro-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;6-fluoro-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide is sourced from PubChem (CID 163731049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).