tert-butyl acetate;tert-butyl 2-(4-cyclobutyloxy-2-pyridinyl)acetate;2-chloro-4-cyclobutyloxypyridine;2-chloro-4-fluoropyridine;chlorozinc(1+);cyclobutanol;2-(4-cyclobutyloxy-2-pyridinyl)acetamide;bis(1-[4-[6-[[2-(4-cyclobutyloxy-2-pyridinyl)acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide);1-[2-fluoro-4-(6-iodopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;methane

C109H139Cl3F4IN27O16Zn — CID 158707131

About tert-butyl acetate;tert-butyl 2-(4-cyclobutyloxy-2-pyridinyl)acetate;2-chloro-4-cyclobutyloxypyridine;2-chloro-4-fluoropyridine;chlorozinc(1+);cyclobutanol;2-(4-cyclobutyloxy-2-pyridinyl)acetamide;bis(1-[4-[6-[[2-(4-cyclobutyloxy-2-pyridinyl)acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide);1-[2-fluoro-4-(6-iodopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;methane

tert-butyl acetate;tert-butyl 2-(4-cyclobutyloxy-2-pyridinyl)acetate;2-chloro-4-cyclobutyloxypyridine;2-chloro-4-fluoropyridine;chlorozinc(1+);cyclobutanol;2-(4-cyclobutyloxy-2-pyridinyl)acetamide;bis(1-[4-[6-[[2-(4-cyclobutyloxy-2-pyridinyl)acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide);1-[2-fluoro-4-(6-iodopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;methane (PubChem CID 158707131) has the molecular formula C109H139Cl3F4IN27O16Zn and a molecular weight of 2458.13 g/mol. Its IUPAC name is tert-butyl acetate;tert-butyl 2-(4-cyclobutyloxy-2-pyridinyl)acetate;2-chloro-4-cyclobutyloxypyridine;2-chloro-4-fluoropyridine;chlorozinc(1+);cyclobutanol;2-(4-cyclobutyloxy-2-pyridinyl)acetamide;bis(1-[4-[6-[[2-(4-cyclobutyloxy-2-pyridinyl)acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide);1-[2-fluoro-4-(6-iodopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;methane.

Molecular Properties

• Compound Name: tert-butyl acetate;tert-butyl 2-(4-cyclobutyloxy-2-pyridinyl)acetate;2-chloro-4-cyclobutyloxypyridine;2-chloro-4-fluoropyridine;chlorozinc(1+);cyclobutanol;2-(4-cyclobutyloxy-2-pyridinyl)acetamide;bis(1-[4-[6-[[2-(4-cyclobutyloxy-2-pyridinyl)acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide);1-[2-fluoro-4-(6-iodopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;methane
• PubChem CID: 158707131
• Molecular Formula: C109H139Cl3F4IN27O16Zn
• Molecular Weight: 2458.13 g/mol
• Exact Mass: 2453.82
• IUPAC Name: tert-butyl acetate;tert-butyl 2-(4-cyclobutyloxy-2-pyridinyl)acetate;2-chloro-4-cyclobutyloxypyridine;2-chloro-4-fluoropyridine;chlorozinc(1+);cyclobutanol;2-(4-cyclobutyloxy-2-pyridinyl)acetamide;bis(1-[4-[6-[[2-(4-cyclobutyloxy-2-pyridinyl)acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide);1-[2-fluoro-4-(6-iodopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;methane
• SMILES: C.CC(C)(C)OC(=O)Cc1cc(OC2CCC2)ccn1.CNC(=O)c1cn(CC(F)CCc2ccc(I)nn2)nn1.CNC(=O)c1cn(CC(F)CCc2ccc(NC(=O)Cc3cc(OC4CCC4)ccn3)nn2)nn1.CNC(=O)c1cn(CC(F)CCc2ccc(NC(=O)Cc3cc(OC4CCC4)ccn3)nn2)nn1.Cl[Zn+].Clc1cc(OC2CCC2)ccn1.Fc1ccnc(Cl)c1.NC(=O)Cc1cc(OC2CCC2)ccn1.OC1CCC1.[CH2-]C(=O)OC(C)(C)C
• InChI: InChI=1S/2C23H27FN8O3.C15H21NO3.C12H14FIN6O.C11H14N2O2.C9H10ClNO.C6H11O2.C5H3ClFN.C4H8O.CH4.ClH.Zn/c2*1-25-23(34)20-14-32(31-29-20)13-15(24)5-6-16-7-8-21(30-28-16)27-22(33)12-17-11-19(9-10-26-17)35-18-3-2-4-18;1-15(2,3)19-14(17)10-11-9-13(7-8-16-11)18-12-5-4-6-12;1-15-12(21)10-7-20(19-17-10)6-8(13)2-3-9-4-5-11(14)18-16-9;12-11(14)7-8-6-10(4-5-13-8)15-9-2-1-3-9;10-9-6-8(4-5-11-9)12-7-2-1-3-7;1-5(7)8-6(2,3)4;6-5-3-4(7)1-2-8-5;5-4-2-1-3-4;;;/h2*7-11,14-15,18H,2-6,12-13H2,1H3,(H,25,34)(H,27,30,33);7-9,12H,4-6,10H2,1-3H3;4-5,7-8H,2-3,6H2,1H3,(H,15,21);4-6,9H,1-3,7H2,(H2,12,14);4-7H,1-3H2;1H2,2-4H3;1-3H;4-5H,1-3H2;1H4;1H;/q;;;;;;-1;;;;;+2/p-1
• InChIKey: IIGDHTNEKFHUGC-UHFFFAOYSA-M
• XLogP: 16.31
• TPSA: 554.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 37
• Rotatable Bonds: 38
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2458.13
LogP ≤ 5	16.31
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl acetate;tert-butyl 2-(4-cyclobutyloxy-2-pyridinyl)acetate;2-chloro-4-cyclobutyloxypyridine;2-chloro-4-fluoropyridine;chlorozinc(1+);cyclobutanol;2-(4-cyclobutyloxy-2-pyridinyl)acetamide;bis(1-[4-[6-[[2-(4-cyclobutyloxy-2-pyridinyl)acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide);1-[2-fluoro-4-(6-iodopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;methane?

The IUPAC name of tert-butyl acetate;tert-butyl 2-(4-cyclobutyloxy-2-pyridinyl)acetate;2-chloro-4-cyclobutyloxypyridine;2-chloro-4-fluoropyridine;chlorozinc(1+);cyclobutanol;2-(4-cyclobutyloxy-2-pyridinyl)acetamide;bis(1-[4-[6-[[2-(4-cyclobutyloxy-2-pyridinyl)acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide);1-[2-fluoro-4-(6-iodopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;methane (CID 158707131) is tert-butyl acetate;tert-butyl 2-(4-cyclobutyloxy-2-pyridinyl)acetate;2-chloro-4-cyclobutyloxypyridine;2-chloro-4-fluoropyridine;chlorozinc(1+);cyclobutanol;2-(4-cyclobutyloxy-2-pyridinyl)acetamide;bis(1-[4-[6-[[2-(4-cyclobutyloxy-2-pyridinyl)acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide);1-[2-fluoro-4-(6-iodopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;methane.

What is the SMILES notation for tert-butyl acetate;tert-butyl 2-(4-cyclobutyloxy-2-pyridinyl)acetate;2-chloro-4-cyclobutyloxypyridine;2-chloro-4-fluoropyridine;chlorozinc(1+);cyclobutanol;2-(4-cyclobutyloxy-2-pyridinyl)acetamide;bis(1-[4-[6-[[2-(4-cyclobutyloxy-2-pyridinyl)acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide);1-[2-fluoro-4-(6-iodopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;methane?

The canonical SMILES for tert-butyl acetate;tert-butyl 2-(4-cyclobutyloxy-2-pyridinyl)acetate;2-chloro-4-cyclobutyloxypyridine;2-chloro-4-fluoropyridine;chlorozinc(1+);cyclobutanol;2-(4-cyclobutyloxy-2-pyridinyl)acetamide;bis(1-[4-[6-[[2-(4-cyclobutyloxy-2-pyridinyl)acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide);1-[2-fluoro-4-(6-iodopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;methane is C.CC(C)(C)OC(=O)Cc1cc(OC2CCC2)ccn1.CNC(=O)c1cn(CC(F)CCc2ccc(I)nn2)nn1.CNC(=O)c1cn(CC(F)CCc2ccc(NC(=O)Cc3cc(OC4CCC4)ccn3)nn2)nn1.CNC(=O)c1cn(CC(F)CCc2ccc(NC(=O)Cc3cc(OC4CCC4)ccn3)nn2)nn1.Cl[Zn+].Clc1cc(OC2CCC2)ccn1.Fc1ccnc(Cl)c1.NC(=O)Cc1cc(OC2CCC2)ccn1.OC1CCC1.[CH2-]C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl acetate;tert-butyl 2-(4-cyclobutyloxy-2-pyridinyl)acetate;2-chloro-4-cyclobutyloxypyridine;2-chloro-4-fluoropyridine;chlorozinc(1+);cyclobutanol;2-(4-cyclobutyloxy-2-pyridinyl)acetamide;bis(1-[4-[6-[[2-(4-cyclobutyloxy-2-pyridinyl)acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide);1-[2-fluoro-4-(6-iodopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;methane?

The InChIKey is IIGDHTNEKFHUGC-UHFFFAOYSA-M. The full InChI is InChI=1S/2C23H27FN8O3.C15H21NO3.C12H14FIN6O.C11H14N2O2.C9H10ClNO.C6H11O2.C5H3ClFN.C4H8O.CH4.ClH.Zn/c2*1-25-23(34)20-14-32(31-29-20)13-15(24)5-6-16-7-8-21(30-28-16)27-22(33)12-17-11-19(9-10-26-17)35-18-3-2-4-18;1-15(2,3)19-14(17)10-11-9-13(7-8-16-11)18-12-5-4-6-12;1-15-12(21)10-7-20(19-17-10)6-8(13)2-3-9-4-5-11(14)18-16-9;12-11(14)7-8-6-10(4-5-13-8)15-9-2-1-3-9;10-9-6-8(4-5-11-9)12-7-2-1-3-7;1-5(7)8-6(2,3)4;6-5-3-4(7)1-2-8-5;5-4-2-1-3-4;;;/h2*7-11,14-15,18H,2-6,12-13H2,1H3,(H,25,34)(H,27,30,33);7-9,12H,4-6,10H2,1-3H3;4-5,7-8H,2-3,6H2,1H3,(H,15,21);4-6,9H,1-3,7H2,(H2,12,14);4-7H,1-3H2;1H2,2-4H3;1-3H;4-5H,1-3H2;1H4;1H;/q;;;;;;-1;;;;;+2/p-1.

What are the key properties of tert-butyl acetate;tert-butyl 2-(4-cyclobutyloxy-2-pyridinyl)acetate;2-chloro-4-cyclobutyloxypyridine;2-chloro-4-fluoropyridine;chlorozinc(1+);cyclobutanol;2-(4-cyclobutyloxy-2-pyridinyl)acetamide;bis(1-[4-[6-[[2-(4-cyclobutyloxy-2-pyridinyl)acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide);1-[2-fluoro-4-(6-iodopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;methane?

tert-butyl acetate;tert-butyl 2-(4-cyclobutyloxy-2-pyridinyl)acetate;2-chloro-4-cyclobutyloxypyridine;2-chloro-4-fluoropyridine;chlorozinc(1+);cyclobutanol;2-(4-cyclobutyloxy-2-pyridinyl)acetamide;bis(1-[4-[6-[[2-(4-cyclobutyloxy-2-pyridinyl)acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide);1-[2-fluoro-4-(6-iodopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;methane has a molecular weight of 2458.13 g/mol, XLogP of 16.31, 38 rotatable bonds, 7 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl acetate;tert-butyl 2-(4-cyclobutyloxy-2-pyridinyl)acetate;2-chloro-4-cyclobutyloxypyridine;2-chloro-4-fluoropyridine;chlorozinc(1+);cyclobutanol;2-(4-cyclobutyloxy-2-pyridinyl)acetamide;bis(1-[4-[6-[[2-(4-cyclobutyloxy-2-pyridinyl)acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide);1-[2-fluoro-4-(6-iodopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;methane is sourced from PubChem (CID 158707131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).