tert-butyl acetate;2-chloro-4-fluoropyridine;2-chloro-4-(3-phenylmethoxycyclobutyl)oxypyridine;3-[(2-chloro-4-pyridinyl)oxy]cyclobutan-1-ol;2-chloro-4-[3-(2,2,2-trifluoroethoxy)cyclobutyl]oxypyridine;chlorozinc(1+);4,4-dimethyl-1-[4-[3-(2,2,2-trifluoroethoxy)cyclobutyl]oxy-2-pyridinyl]pentan-2-one;bis(1-[(2R)-4-[6-[[2-[4-(3-ethoxycyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide);ethyl trifluoromethanesulfonate;1-[(2R)-2-fluoro-4-(6-iodopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;methyl 2-[4-[3-(2,2,2-trifluoroethoxy)cyclobutyl]oxy-2-pyridinyl]acetate;3-phenylmethoxycyclobutan-1-ol;2-[4-[3-(2,2,2-trifluoroethoxy)cyclobutyl]oxy-2-pyridinyl]acetamide

C168H201Cl5F19IN30O32SZn — CID 161017320

IUPACtert-butyl acetate;2-chloro-4-fluoropyridine;2-chloro-4-(3-phenylmethoxycyclobutyl)oxypyridine;3-[(2-chloro-4-pyridinyl)oxy]cyclobutan-1-ol;2-chloro-4-[3-(2,2,2-trifluoroethoxy)cyclobutyl]oxypyridine;chlorozinc(1+);4,4-dimethyl-1-[4-[3-(2,2,2-trifluoroethoxy)cyclobutyl]oxy-2-pyridinyl]pentan-2-one;bis(1-[(2R)-4-[6-[[2-[4-(3-ethoxycyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide);ethyl trifluoromethanesulfonate;1-[(2R)-2-fluoro-4-(6-iodopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;methyl 2-[4-[3-(2,2,2-trifluoroethoxy)cyclobutyl]oxy-2-pyridinyl]acetate;3-phenylmethoxycyclobutan-1-ol;2-[4-[3-(2,2,2-trifluoroethoxy)cyclobutyl]oxy-2-pyridinyl]acetamide
SMILESCC(C)(C)CC(=O)Cc1cc(OC2CC(OCC(F)(F)F)C2)ccn1.CCOC1CC(Oc2ccnc(CC(=O)Nc3ccc(CC[C@@H](F)Cn4cc(C(=O)NC)nn4)nn3)c2)C1.CCOC1CC(Oc2ccnc(CC(=O)Nc3ccc(CC[C@@H](F)Cn4cc(C(=O)NC)nn4)nn3)c2)C1.CCOS(=O)(=O)C(F)(F)F.CNC(=O)c1cn(C[C@H](F)CCc2ccc(I)nn2)nn1.COC(=O)Cc1cc(OC2CC(OCC(F)(F)F)C2)ccn1.Cl[Zn+].Clc1cc(OC2CC(OCc3ccccc3)C2)ccn1.FC(F)(F)COC1CC(Oc2ccnc(Cl)c2)C1.Fc1ccnc(Cl)c1.NC(=O)Cc1cc(OC2CC(OCC(F)(F)F)C2)ccn1.OC1CC(OCc2ccccc2)C1.OC1CC(Oc2ccnc(Cl)c2)C1.[CH2-]C(=O)OC(C)(C)C
InChIInChI=1S/2C25H31FN8O4.C18H24F3NO3.C16H16ClNO2.C14H16F3NO4.C13H15F3N2O3.C12H14FIN6O.C11H11ClF3NO2.C11H14O2.C9H10ClNO2.C6H11O2.C5H3ClFN.C3H5F3O3S.ClH.Zn/c2*1-3-37-20-12-21(13-20)38-19-8-9-28-18(10-19)11-24(35)29-23-7-6-17(30-32-23)5-4-16(26)14-34-15-22(31-33-34)25(36)27-2;1-17(2,3)10-13(23)6-12-7-14(4-5-22-12)25-16-8-15(9-16)24-11-18(19,20)21;17-16-10-13(6-7-18-16)20-15-8-14(9-15)19-11-12-4-2-1-3-5-12;1-20-13(19)5-9-4-10(2-3-18-9)22-12-6-11(7-12)21-8-14(15,16)17;14-13(15,16)7-20-10-5-11(6-10)21-9-1-2-18-8(3-9)4-12(17)19;1-15-12(21)10-7-20(19-17-10)6-8(13)2-3-9-4-5-11(14)18-16-9;12-10-5-7(1-2-16-10)18-9-3-8(4-9)17-6-11(13,14)15;12-10-6-11(7-10)13-8-9-4-2-1-3-5-9;10-9-5-7(1-2-11-9)13-8-3-6(12)4-8;1-5(7)8-6(2,3)4;6-5-3-4(7)1-2-8-5;1-2-9-10(7,8)3(4,5)6;;/h2*6-10,15-16,20-21H,3-5,11-14H2,1-2H3,(H,27,36)(H,29,32,35);4-5,7,15-16H,6,8-11H2,1-3H3;1-7,10,14-15H,8-9,11H2;2-4,11-12H,5-8H2,1H3;1-3,10-11H,4-7H2,(H2,17,19);4-5,7-8H,2-3,6H2,1H3,(H,15,21);1-2,5,8-9H,3-4,6H2;1-5,10-12H,6-8H2;1-2,5-6,8,12H,3-4H2;1H2,2-4H3;1-3H;2H2,1H3;1H;/q;;;;;;;;;;-1;;;;+2/p-1/t2*16-,20?,21?;;;;;8-;;;;;;;;/m11....1......../s1
InChIKeyTXWXJTBNBSZUSB-SFMJKIRXSA-M
MW3915.22 g/mol
LogP27.89
Rot. Bonds67

About tert-butyl acetate;2-chloro-4-fluoropyridine;2-chloro-4-(3-phenylmethoxycyclobutyl)oxypyridine;3-[(2-chloro-4-pyridinyl)oxy]cyclobutan-1-ol;2-chloro-4-[3-(2,2,2-trifluoroethoxy)cyclobutyl]oxypyridine;chlorozinc(1+);4,4-dimethyl-1-[4-[3-(2,2,2-trifluoroethoxy)cyclobutyl]oxy-2-pyridinyl]pentan-2-one;bis(1-[(2R)-4-[6-[[2-[4-(3-ethoxycyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide);ethyl trifluoromethanesulfonate;1-[(2R)-2-fluoro-4-(6-iodopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;methyl 2-[4-[3-(2,2,2-trifluoroethoxy)cyclobutyl]oxy-2-pyridinyl]acetate;3-phenylmethoxycyclobutan-1-ol;2-[4-[3-(2,2,2-trifluoroethoxy)cyclobutyl]oxy-2-pyridinyl]acetamide

tert-butyl acetate;2-chloro-4-fluoropyridine;2-chloro-4-(3-phenylmethoxycyclobutyl)oxypyridine;3-[(2-chloro-4-pyridinyl)oxy]cyclobutan-1-ol;2-chloro-4-[3-(2,2,2-trifluoroethoxy)cyclobutyl]oxypyridine;chlorozinc(1+);4,4-dimethyl-1-[4-[3-(2,2,2-trifluoroethoxy)cyclobutyl]oxy-2-pyridinyl]pentan-2-one;bis(1-[(2R)-4-[6-[[2-[4-(3-ethoxycyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide);ethyl trifluoromethanesulfonate;1-[(2R)-2-fluoro-4-(6-iodopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;methyl 2-[4-[3-(2,2,2-trifluoroethoxy)cyclobutyl]oxy-2-pyridinyl]acetate;3-phenylmethoxycyclobutan-1-ol;2-[4-[3-(2,2,2-trifluoroethoxy)cyclobutyl]oxy-2-pyridinyl]acetamide (PubChem CID 161017320) has the molecular formula C168H201Cl5F19IN30O32SZn and a molecular weight of 3915.22 g/mol. Its IUPAC name is tert-butyl acetate;2-chloro-4-fluoropyridine;2-chloro-4-(3-phenylmethoxycyclobutyl)oxypyridine;3-[(2-chloro-4-pyridinyl)oxy]cyclobutan-1-ol;2-chloro-4-[3-(2,2,2-trifluoroethoxy)cyclobutyl]oxypyridine;chlorozinc(1+);4,4-dimethyl-1-[4-[3-(2,2,2-trifluoroethoxy)cyclobutyl]oxy-2-pyridinyl]pentan-2-one;bis(1-[(2R)-4-[6-[[2-[4-(3-ethoxycyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide);ethyl trifluoromethanesulfonate;1-[(2R)-2-fluoro-4-(6-iodopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;methyl 2-[4-[3-(2,2,2-trifluoroethoxy)cyclobutyl]oxy-2-pyridinyl]acetate;3-phenylmethoxycyclobutan-1-ol;2-[4-[3-(2,2,2-trifluoroethoxy)cyclobutyl]oxy-2-pyridinyl]acetamide.

Molecular Properties

Compound Nametert-butyl acetate;2-chloro-4-fluoropyridine;2-chloro-4-(3-phenylmethoxycyclobutyl)oxypyridine;3-[(2-chloro-4-pyridinyl)oxy]cyclobutan-1-ol;2-chloro-4-[3-(2,2,2-trifluoroethoxy)cyclobutyl]oxypyridine;chlorozinc(1+);4,4-dimethyl-1-[4-[3-(2,2,2-trifluoroethoxy)cyclobutyl]oxy-2-pyridinyl]pentan-2-one;bis(1-[(2R)-4-[6-[[2-[4-(3-ethoxycyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide);ethyl trifluoromethanesulfonate;1-[(2R)-2-fluoro-4-(6-iodopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;methyl 2-[4-[3-(2,2,2-trifluoroethoxy)cyclobutyl]oxy-2-pyridinyl]acetate;3-phenylmethoxycyclobutan-1-ol;2-[4-[3-(2,2,2-trifluoroethoxy)cyclobutyl]oxy-2-pyridinyl]acetamide
PubChem CID161017320
Molecular FormulaC168H201Cl5F19IN30O32SZn
Molecular Weight3915.22 g/mol
Exact Mass3909.12
IUPAC Nametert-butyl acetate;2-chloro-4-fluoropyridine;2-chloro-4-(3-phenylmethoxycyclobutyl)oxypyridine;3-[(2-chloro-4-pyridinyl)oxy]cyclobutan-1-ol;2-chloro-4-[3-(2,2,2-trifluoroethoxy)cyclobutyl]oxypyridine;chlorozinc(1+);4,4-dimethyl-1-[4-[3-(2,2,2-trifluoroethoxy)cyclobutyl]oxy-2-pyridinyl]pentan-2-one;bis(1-[(2R)-4-[6-[[2-[4-(3-ethoxycyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide);ethyl trifluoromethanesulfonate;1-[(2R)-2-fluoro-4-(6-iodopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;methyl 2-[4-[3-(2,2,2-trifluoroethoxy)cyclobutyl]oxy-2-pyridinyl]acetate;3-phenylmethoxycyclobutan-1-ol;2-[4-[3-(2,2,2-trifluoroethoxy)cyclobutyl]oxy-2-pyridinyl]acetamide
SMILESCC(C)(C)CC(=O)Cc1cc(OC2CC(OCC(F)(F)F)C2)ccn1.CCOC1CC(Oc2ccnc(CC(=O)Nc3ccc(CC[C@@H](F)Cn4cc(C(=O)NC)nn4)nn3)c2)C1.CCOC1CC(Oc2ccnc(CC(=O)Nc3ccc(CC[C@@H](F)Cn4cc(C(=O)NC)nn4)nn3)c2)C1.CCOS(=O)(=O)C(F)(F)F.CNC(=O)c1cn(C[C@H](F)CCc2ccc(I)nn2)nn1.COC(=O)Cc1cc(OC2CC(OCC(F)(F)F)C2)ccn1.Cl[Zn+].Clc1cc(OC2CC(OCc3ccccc3)C2)ccn1.FC(F)(F)COC1CC(Oc2ccnc(Cl)c2)C1.Fc1ccnc(Cl)c1.NC(=O)Cc1cc(OC2CC(OCC(F)(F)F)C2)ccn1.OC1CC(OCc2ccccc2)C1.OC1CC(Oc2ccnc(Cl)c2)C1.[CH2-]C(=O)OC(C)(C)C
InChIInChI=1S/2C25H31FN8O4.C18H24F3NO3.C16H16ClNO2.C14H16F3NO4.C13H15F3N2O3.C12H14FIN6O.C11H11ClF3NO2.C11H14O2.C9H10ClNO2.C6H11O2.C5H3ClFN.C3H5F3O3S.ClH.Zn/c2*1-3-37-20-12-21(13-20)38-19-8-9-28-18(10-19)11-24(35)29-23-7-6-17(30-32-23)5-4-16(26)14-34-15-22(31-33-34)25(36)27-2;1-17(2,3)10-13(23)6-12-7-14(4-5-22-12)25-16-8-15(9-16)24-11-18(19,20)21;17-16-10-13(6-7-18-16)20-15-8-14(9-15)19-11-12-4-2-1-3-5-12;1-20-13(19)5-9-4-10(2-3-18-9)22-12-6-11(7-12)21-8-14(15,16)17;14-13(15,16)7-20-10-5-11(6-10)21-9-1-2-18-8(3-9)4-12(17)19;1-15-12(21)10-7-20(19-17-10)6-8(13)2-3-9-4-5-11(14)18-16-9;12-10-5-7(1-2-16-10)18-9-3-8(4-9)17-6-11(13,14)15;12-10-6-11(7-10)13-8-9-4-2-1-3-5-9;10-9-5-7(1-2-11-9)13-8-3-6(12)4-8;1-5(7)8-6(2,3)4;6-5-3-4(7)1-2-8-5;1-2-9-10(7,8)3(4,5)6;;/h2*6-10,15-16,20-21H,3-5,11-14H2,1-2H3,(H,27,36)(H,29,32,35);4-5,7,15-16H,6,8-11H2,1-3H3;1-7,10,14-15H,8-9,11H2;2-4,11-12H,5-8H2,1H3;1-3,10-11H,4-7H2,(H2,17,19);4-5,7-8H,2-3,6H2,1H3,(H,15,21);1-2,5,8-9H,3-4,6H2;1-5,10-12H,6-8H2;1-2,5-6,8,12H,3-4H2;1H2,2-4H3;1-3H;2H2,1H3;1H;/q;;;;;;;;;;-1;;;;+2/p-1/t2*16-,20?,21?;;;;;8-;;;;;;;;/m11....1......../s1
InChIKeyTXWXJTBNBSZUSB-SFMJKIRXSA-M
XLogP27.89
TPSA775.25 Ų
H-Bond Donors8
H-Bond Acceptors56
Rotatable Bonds67
Heavy Atoms257
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003915.22
LogP ≤ 527.89
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1056

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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze tert-butyl acetate;2-chloro-4-fluoropyridine;2-chloro-4-(3-phenylmethoxycyclobutyl)oxypyridine;3-[(2-chloro-4-pyridinyl)oxy]cyclobutan-1-ol;2-chloro-4-[3-(2,2,2-trifluoroethoxy)cyclobutyl]oxypyridine;chlorozinc(1+);4,4-dimethyl-1-[4-[3-(2,2,2-trifluoroethoxy)cyclobutyl]oxy-2-pyridinyl]pentan-2-one;bis(1-[(2R)-4-[6-[[2-[4-(3-ethoxycyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide);ethyl trifluoromethanesulfonate;1-[(2R)-2-fluoro-4-(6-iodopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;methyl 2-[4-[3-(2,2,2-trifluoroethoxy)cyclobutyl]oxy-2-pyridinyl]acetate;3-phenylmethoxycyclobutan-1-ol;2-[4-[3-(2,2,2-trifluoroethoxy)cyclobutyl]oxy-2-pyridinyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl acetate;2-chloro-4-fluoropyridine;2-chloro-4-(3-phenylmethoxycyclobutyl)oxypyridine;3-[(2-chloro-4-pyridinyl)oxy]cyclobutan-1-ol;2-chloro-4-[3-(2,2,2-trifluoroethoxy)cyclobutyl]oxypyridine;chlorozinc(1+);4,4-dimethyl-1-[4-[3-(2,2,2-trifluoroethoxy)cyclobutyl]oxy-2-pyridinyl]pentan-2-one;bis(1-[(2R)-4-[6-[[2-[4-(3-ethoxycyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide);ethyl trifluoromethanesulfonate;1-[(2R)-2-fluoro-4-(6-iodopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;methyl 2-[4-[3-(2,2,2-trifluoroethoxy)cyclobutyl]oxy-2-pyridinyl]acetate;3-phenylmethoxycyclobutan-1-ol;2-[4-[3-(2,2,2-trifluoroethoxy)cyclobutyl]oxy-2-pyridinyl]acetamide?
The IUPAC name of tert-butyl acetate;2-chloro-4-fluoropyridine;2-chloro-4-(3-phenylmethoxycyclobutyl)oxypyridine;3-[(2-chloro-4-pyridinyl)oxy]cyclobutan-1-ol;2-chloro-4-[3-(2,2,2-trifluoroethoxy)cyclobutyl]oxypyridine;chlorozinc(1+);4,4-dimethyl-1-[4-[3-(2,2,2-trifluoroethoxy)cyclobutyl]oxy-2-pyridinyl]pentan-2-one;bis(1-[(2R)-4-[6-[[2-[4-(3-ethoxycyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide);ethyl trifluoromethanesulfonate;1-[(2R)-2-fluoro-4-(6-iodopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;methyl 2-[4-[3-(2,2,2-trifluoroethoxy)cyclobutyl]oxy-2-pyridinyl]acetate;3-phenylmethoxycyclobutan-1-ol;2-[4-[3-(2,2,2-trifluoroethoxy)cyclobutyl]oxy-2-pyridinyl]acetamide (CID 161017320) is tert-butyl acetate;2-chloro-4-fluoropyridine;2-chloro-4-(3-phenylmethoxycyclobutyl)oxypyridine;3-[(2-chloro-4-pyridinyl)oxy]cyclobutan-1-ol;2-chloro-4-[3-(2,2,2-trifluoroethoxy)cyclobutyl]oxypyridine;chlorozinc(1+);4,4-dimethyl-1-[4-[3-(2,2,2-trifluoroethoxy)cyclobutyl]oxy-2-pyridinyl]pentan-2-one;bis(1-[(2R)-4-[6-[[2-[4-(3-ethoxycyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide);ethyl trifluoromethanesulfonate;1-[(2R)-2-fluoro-4-(6-iodopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;methyl 2-[4-[3-(2,2,2-trifluoroethoxy)cyclobutyl]oxy-2-pyridinyl]acetate;3-phenylmethoxycyclobutan-1-ol;2-[4-[3-(2,2,2-trifluoroethoxy)cyclobutyl]oxy-2-pyridinyl]acetamide.
What is the SMILES notation for tert-butyl acetate;2-chloro-4-fluoropyridine;2-chloro-4-(3-phenylmethoxycyclobutyl)oxypyridine;3-[(2-chloro-4-pyridinyl)oxy]cyclobutan-1-ol;2-chloro-4-[3-(2,2,2-trifluoroethoxy)cyclobutyl]oxypyridine;chlorozinc(1+);4,4-dimethyl-1-[4-[3-(2,2,2-trifluoroethoxy)cyclobutyl]oxy-2-pyridinyl]pentan-2-one;bis(1-[(2R)-4-[6-[[2-[4-(3-ethoxycyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide);ethyl trifluoromethanesulfonate;1-[(2R)-2-fluoro-4-(6-iodopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;methyl 2-[4-[3-(2,2,2-trifluoroethoxy)cyclobutyl]oxy-2-pyridinyl]acetate;3-phenylmethoxycyclobutan-1-ol;2-[4-[3-(2,2,2-trifluoroethoxy)cyclobutyl]oxy-2-pyridinyl]acetamide?
The canonical SMILES for tert-butyl acetate;2-chloro-4-fluoropyridine;2-chloro-4-(3-phenylmethoxycyclobutyl)oxypyridine;3-[(2-chloro-4-pyridinyl)oxy]cyclobutan-1-ol;2-chloro-4-[3-(2,2,2-trifluoroethoxy)cyclobutyl]oxypyridine;chlorozinc(1+);4,4-dimethyl-1-[4-[3-(2,2,2-trifluoroethoxy)cyclobutyl]oxy-2-pyridinyl]pentan-2-one;bis(1-[(2R)-4-[6-[[2-[4-(3-ethoxycyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide);ethyl trifluoromethanesulfonate;1-[(2R)-2-fluoro-4-(6-iodopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;methyl 2-[4-[3-(2,2,2-trifluoroethoxy)cyclobutyl]oxy-2-pyridinyl]acetate;3-phenylmethoxycyclobutan-1-ol;2-[4-[3-(2,2,2-trifluoroethoxy)cyclobutyl]oxy-2-pyridinyl]acetamide is CC(C)(C)CC(=O)Cc1cc(OC2CC(OCC(F)(F)F)C2)ccn1.CCOC1CC(Oc2ccnc(CC(=O)Nc3ccc(CC[C@@H](F)Cn4cc(C(=O)NC)nn4)nn3)c2)C1.CCOC1CC(Oc2ccnc(CC(=O)Nc3ccc(CC[C@@H](F)Cn4cc(C(=O)NC)nn4)nn3)c2)C1.CCOS(=O)(=O)C(F)(F)F.CNC(=O)c1cn(C[C@H](F)CCc2ccc(I)nn2)nn1.COC(=O)Cc1cc(OC2CC(OCC(F)(F)F)C2)ccn1.Cl[Zn+].Clc1cc(OC2CC(OCc3ccccc3)C2)ccn1.FC(F)(F)COC1CC(Oc2ccnc(Cl)c2)C1.Fc1ccnc(Cl)c1.NC(=O)Cc1cc(OC2CC(OCC(F)(F)F)C2)ccn1.OC1CC(OCc2ccccc2)C1.OC1CC(Oc2ccnc(Cl)c2)C1.[CH2-]C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl acetate;2-chloro-4-fluoropyridine;2-chloro-4-(3-phenylmethoxycyclobutyl)oxypyridine;3-[(2-chloro-4-pyridinyl)oxy]cyclobutan-1-ol;2-chloro-4-[3-(2,2,2-trifluoroethoxy)cyclobutyl]oxypyridine;chlorozinc(1+);4,4-dimethyl-1-[4-[3-(2,2,2-trifluoroethoxy)cyclobutyl]oxy-2-pyridinyl]pentan-2-one;bis(1-[(2R)-4-[6-[[2-[4-(3-ethoxycyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide);ethyl trifluoromethanesulfonate;1-[(2R)-2-fluoro-4-(6-iodopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;methyl 2-[4-[3-(2,2,2-trifluoroethoxy)cyclobutyl]oxy-2-pyridinyl]acetate;3-phenylmethoxycyclobutan-1-ol;2-[4-[3-(2,2,2-trifluoroethoxy)cyclobutyl]oxy-2-pyridinyl]acetamide?
The InChIKey is TXWXJTBNBSZUSB-SFMJKIRXSA-M. The full InChI is InChI=1S/2C25H31FN8O4.C18H24F3NO3.C16H16ClNO2.C14H16F3NO4.C13H15F3N2O3.C12H14FIN6O.C11H11ClF3NO2.C11H14O2.C9H10ClNO2.C6H11O2.C5H3ClFN.C3H5F3O3S.ClH.Zn/c2*1-3-37-20-12-21(13-20)38-19-8-9-28-18(10-19)11-24(35)29-23-7-6-17(30-32-23)5-4-16(26)14-34-15-22(31-33-34)25(36)27-2;1-17(2,3)10-13(23)6-12-7-14(4-5-22-12)25-16-8-15(9-16)24-11-18(19,20)21;17-16-10-13(6-7-18-16)20-15-8-14(9-15)19-11-12-4-2-1-3-5-12;1-20-13(19)5-9-4-10(2-3-18-9)22-12-6-11(7-12)21-8-14(15,16)17;14-13(15,16)7-20-10-5-11(6-10)21-9-1-2-18-8(3-9)4-12(17)19;1-15-12(21)10-7-20(19-17-10)6-8(13)2-3-9-4-5-11(14)18-16-9;12-10-5-7(1-2-16-10)18-9-3-8(4-9)17-6-11(13,14)15;12-10-6-11(7-10)13-8-9-4-2-1-3-5-9;10-9-5-7(1-2-11-9)13-8-3-6(12)4-8;1-5(7)8-6(2,3)4;6-5-3-4(7)1-2-8-5;1-2-9-10(7,8)3(4,5)6;;/h2*6-10,15-16,20-21H,3-5,11-14H2,1-2H3,(H,27,36)(H,29,32,35);4-5,7,15-16H,6,8-11H2,1-3H3;1-7,10,14-15H,8-9,11H2;2-4,11-12H,5-8H2,1H3;1-3,10-11H,4-7H2,(H2,17,19);4-5,7-8H,2-3,6H2,1H3,(H,15,21);1-2,5,8-9H,3-4,6H2;1-5,10-12H,6-8H2;1-2,5-6,8,12H,3-4H2;1H2,2-4H3;1-3H;2H2,1H3;1H;/q;;;;;;;;;;-1;;;;+2/p-1/t2*16-,20?,21?;;;;;8-;;;;;;;;/m11....1......../s1.
What are the key properties of tert-butyl acetate;2-chloro-4-fluoropyridine;2-chloro-4-(3-phenylmethoxycyclobutyl)oxypyridine;3-[(2-chloro-4-pyridinyl)oxy]cyclobutan-1-ol;2-chloro-4-[3-(2,2,2-trifluoroethoxy)cyclobutyl]oxypyridine;chlorozinc(1+);4,4-dimethyl-1-[4-[3-(2,2,2-trifluoroethoxy)cyclobutyl]oxy-2-pyridinyl]pentan-2-one;bis(1-[(2R)-4-[6-[[2-[4-(3-ethoxycyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide);ethyl trifluoromethanesulfonate;1-[(2R)-2-fluoro-4-(6-iodopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;methyl 2-[4-[3-(2,2,2-trifluoroethoxy)cyclobutyl]oxy-2-pyridinyl]acetate;3-phenylmethoxycyclobutan-1-ol;2-[4-[3-(2,2,2-trifluoroethoxy)cyclobutyl]oxy-2-pyridinyl]acetamide?
tert-butyl acetate;2-chloro-4-fluoropyridine;2-chloro-4-(3-phenylmethoxycyclobutyl)oxypyridine;3-[(2-chloro-4-pyridinyl)oxy]cyclobutan-1-ol;2-chloro-4-[3-(2,2,2-trifluoroethoxy)cyclobutyl]oxypyridine;chlorozinc(1+);4,4-dimethyl-1-[4-[3-(2,2,2-trifluoroethoxy)cyclobutyl]oxy-2-pyridinyl]pentan-2-one;bis(1-[(2R)-4-[6-[[2-[4-(3-ethoxycyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide);ethyl trifluoromethanesulfonate;1-[(2R)-2-fluoro-4-(6-iodopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;methyl 2-[4-[3-(2,2,2-trifluoroethoxy)cyclobutyl]oxy-2-pyridinyl]acetate;3-phenylmethoxycyclobutan-1-ol;2-[4-[3-(2,2,2-trifluoroethoxy)cyclobutyl]oxy-2-pyridinyl]acetamide has a molecular weight of 3915.22 g/mol, XLogP of 27.89, 67 rotatable bonds, 8 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl acetate;2-chloro-4-fluoropyridine;2-chloro-4-(3-phenylmethoxycyclobutyl)oxypyridine;3-[(2-chloro-4-pyridinyl)oxy]cyclobutan-1-ol;2-chloro-4-[3-(2,2,2-trifluoroethoxy)cyclobutyl]oxypyridine;chlorozinc(1+);4,4-dimethyl-1-[4-[3-(2,2,2-trifluoroethoxy)cyclobutyl]oxy-2-pyridinyl]pentan-2-one;bis(1-[(2R)-4-[6-[[2-[4-(3-ethoxycyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide);ethyl trifluoromethanesulfonate;1-[(2R)-2-fluoro-4-(6-iodopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;methyl 2-[4-[3-(2,2,2-trifluoroethoxy)cyclobutyl]oxy-2-pyridinyl]acetate;3-phenylmethoxycyclobutan-1-ol;2-[4-[3-(2,2,2-trifluoroethoxy)cyclobutyl]oxy-2-pyridinyl]acetamide is sourced from PubChem (CID 161017320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).