N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(2R,4R)-N-(3-chloro-4-fluorophenyl)-8-methyl-7-[2-oxo-2-[[1-[2-(2-trimethylsilylethoxymethyl)triazol-4-yl]cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;2-[(2R,4R)-9-methoxycarbonyl-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetic acid;methyl (2R,4R)-7-(2-ethoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;methyl (2R,4R)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;methyl (2R,4R)-8-methyl-7-[2-oxo-2-[[1-[2-(2-trimethylsilylethoxymethyl)triazol-4-yl]cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate

C121H136Cl2F2N24O26Si2 — CID 161033011

IUPACN-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(2R,4R)-N-(3-chloro-4-fluorophenyl)-8-methyl-7-[2-oxo-2-[[1-[2-(2-trimethylsilylethoxymethyl)triazol-4-yl]cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;2-[(2R,4R)-9-methoxycarbonyl-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetic acid;methyl (2R,4R)-7-(2-ethoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;methyl (2R,4R)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;methyl (2R,4R)-8-methyl-7-[2-oxo-2-[[1-[2-(2-trimethylsilylethoxymethyl)triazol-4-yl]cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate
SMILESCCOC(=O)C(=O)c1c(C)c(C(=O)OC)n2c1C[C@H]1C[C@H]12.COC(=O)c1c(C)c(C(=O)C(=O)NC2(c3cn[nH]n3)CC2)c2n1[C@@H]1C[C@@H]1C2.COC(=O)c1c(C)c(C(=O)C(=O)NC2(c3cnn(COCC[Si](C)(C)C)n3)CC2)c2n1[C@@H]1C[C@@H]1C2.COC(=O)c1c(C)c(C(=O)C(=O)O)c2n1[C@@H]1C[C@@H]1C2.Cc1c(C(=O)C(=O)NC2(c3cn[nH]n3)CC2)c2n(c1C(=O)Nc1ccc(F)c(Cl)c1)CCC2.Cc1c(C(=O)C(=O)NC2(c3cnn(COCC[Si](C)(C)C)n3)CC2)c2n(c1C(=O)Nc1ccc(F)c(Cl)c1)[C@@H]1C[C@@H]1C2
InChIInChI=1S/C29H34ClFN6O4Si.C24H33N5O5Si.C22H20ClFN6O3.C18H19N5O4.C15H17NO5.C13H13NO5/c1-16-24(22-12-17-11-21(17)37(22)25(16)27(39)33-18-5-6-20(31)19(30)13-18)26(38)28(40)34-29(7-8-29)23-14-32-36(35-23)15-41-9-10-42(2,3)4;1-14-19(17-11-15-10-16(15)29(17)20(14)23(32)33-2)21(30)22(31)26-24(6-7-24)18-12-25-28(27-18)13-34-8-9-35(3,4)5;1-11-17(19(31)21(33)27-22(6-7-22)16-10-25-29-28-16)15-3-2-8-30(15)18(11)20(32)26-12-4-5-14(24)13(23)9-12;1-8-13(11-6-9-5-10(9)23(11)14(8)17(26)27-2)15(24)16(25)20-18(3-4-18)12-7-19-22-21-12;1-4-21-15(19)13(17)11-7(2)12(14(18)20-3)16-9-5-8(9)6-10(11)16;1-5-9(11(15)12(16)17)8-4-6-3-7(6)14(8)10(5)13(18)19-2/h5-6,13-14,17,21H,7-12,15H2,1-4H3,(H,33,39)(H,34,40);12,15-16H,6-11,13H2,1-5H3,(H,26,31);4-5,9-10H,2-3,6-8H2,1H3,(H,26,32)(H,27,33)(H,25,28,29);7,9-10H,3-6H2,1-2H3,(H,20,25)(H,19,21,22);8-9H,4-6H2,1-3H3;6-7H,3-4H2,1-2H3,(H,16,17)/t17-,21-;15-,16-;;9-,10-;8-,9-;6-,7-/m11.111/s1
InChIKeyTZWIZTDNRMVEAH-VCXFILQGSA-N
MW2507.63 g/mol
LogP13.56
Rot. Bonds39

About N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(2R,4R)-N-(3-chloro-4-fluorophenyl)-8-methyl-7-[2-oxo-2-[[1-[2-(2-trimethylsilylethoxymethyl)triazol-4-yl]cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;2-[(2R,4R)-9-methoxycarbonyl-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetic acid;methyl (2R,4R)-7-(2-ethoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;methyl (2R,4R)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;methyl (2R,4R)-8-methyl-7-[2-oxo-2-[[1-[2-(2-trimethylsilylethoxymethyl)triazol-4-yl]cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate

N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(2R,4R)-N-(3-chloro-4-fluorophenyl)-8-methyl-7-[2-oxo-2-[[1-[2-(2-trimethylsilylethoxymethyl)triazol-4-yl]cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;2-[(2R,4R)-9-methoxycarbonyl-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetic acid;methyl (2R,4R)-7-(2-ethoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;methyl (2R,4R)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;methyl (2R,4R)-8-methyl-7-[2-oxo-2-[[1-[2-(2-trimethylsilylethoxymethyl)triazol-4-yl]cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate (PubChem CID 161033011) has the molecular formula C121H136Cl2F2N24O26Si2 and a molecular weight of 2507.63 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(2R,4R)-N-(3-chloro-4-fluorophenyl)-8-methyl-7-[2-oxo-2-[[1-[2-(2-trimethylsilylethoxymethyl)triazol-4-yl]cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;2-[(2R,4R)-9-methoxycarbonyl-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetic acid;methyl (2R,4R)-7-(2-ethoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;methyl (2R,4R)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;methyl (2R,4R)-8-methyl-7-[2-oxo-2-[[1-[2-(2-trimethylsilylethoxymethyl)triazol-4-yl]cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(2R,4R)-N-(3-chloro-4-fluorophenyl)-8-methyl-7-[2-oxo-2-[[1-[2-(2-trimethylsilylethoxymethyl)triazol-4-yl]cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;2-[(2R,4R)-9-methoxycarbonyl-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetic acid;methyl (2R,4R)-7-(2-ethoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;methyl (2R,4R)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;methyl (2R,4R)-8-methyl-7-[2-oxo-2-[[1-[2-(2-trimethylsilylethoxymethyl)triazol-4-yl]cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate
PubChem CID161033011
Molecular FormulaC121H136Cl2F2N24O26Si2
Molecular Weight2507.63 g/mol
Exact Mass2504.89
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(2R,4R)-N-(3-chloro-4-fluorophenyl)-8-methyl-7-[2-oxo-2-[[1-[2-(2-trimethylsilylethoxymethyl)triazol-4-yl]cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;2-[(2R,4R)-9-methoxycarbonyl-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetic acid;methyl (2R,4R)-7-(2-ethoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;methyl (2R,4R)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;methyl (2R,4R)-8-methyl-7-[2-oxo-2-[[1-[2-(2-trimethylsilylethoxymethyl)triazol-4-yl]cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate
SMILESCCOC(=O)C(=O)c1c(C)c(C(=O)OC)n2c1C[C@H]1C[C@H]12.COC(=O)c1c(C)c(C(=O)C(=O)NC2(c3cn[nH]n3)CC2)c2n1[C@@H]1C[C@@H]1C2.COC(=O)c1c(C)c(C(=O)C(=O)NC2(c3cnn(COCC[Si](C)(C)C)n3)CC2)c2n1[C@@H]1C[C@@H]1C2.COC(=O)c1c(C)c(C(=O)C(=O)O)c2n1[C@@H]1C[C@@H]1C2.Cc1c(C(=O)C(=O)NC2(c3cn[nH]n3)CC2)c2n(c1C(=O)Nc1ccc(F)c(Cl)c1)CCC2.Cc1c(C(=O)C(=O)NC2(c3cnn(COCC[Si](C)(C)C)n3)CC2)c2n(c1C(=O)Nc1ccc(F)c(Cl)c1)[C@@H]1C[C@@H]1C2
InChIInChI=1S/C29H34ClFN6O4Si.C24H33N5O5Si.C22H20ClFN6O3.C18H19N5O4.C15H17NO5.C13H13NO5/c1-16-24(22-12-17-11-21(17)37(22)25(16)27(39)33-18-5-6-20(31)19(30)13-18)26(38)28(40)34-29(7-8-29)23-14-32-36(35-23)15-41-9-10-42(2,3)4;1-14-19(17-11-15-10-16(15)29(17)20(14)23(32)33-2)21(30)22(31)26-24(6-7-24)18-12-25-28(27-18)13-34-8-9-35(3,4)5;1-11-17(19(31)21(33)27-22(6-7-22)16-10-25-29-28-16)15-3-2-8-30(15)18(11)20(32)26-12-4-5-14(24)13(23)9-12;1-8-13(11-6-9-5-10(9)23(11)14(8)17(26)27-2)15(24)16(25)20-18(3-4-18)12-7-19-22-21-12;1-4-21-15(19)13(17)11-7(2)12(14(18)20-3)16-9-5-8(9)6-10(11)16;1-5-9(11(15)12(16)17)8-4-6-3-7(6)14(8)10(5)13(18)19-2/h5-6,13-14,17,21H,7-12,15H2,1-4H3,(H,33,39)(H,34,40);12,15-16H,6-11,13H2,1-5H3,(H,26,31);4-5,9-10H,2-3,6-8H2,1H3,(H,26,32)(H,27,33)(H,25,28,29);7,9-10H,3-6H2,1-2H3,(H,20,25)(H,19,21,22);8-9H,4-6H2,1-3H3;6-7H,3-4H2,1-2H3,(H,16,17)/t17-,21-;15-,16-;;9-,10-;8-,9-;6-,7-/m11.111/s1
InChIKeyTZWIZTDNRMVEAH-VCXFILQGSA-N
XLogP13.56
TPSA638.42 Ų
H-Bond Donors9
H-Bond Acceptors41
Rotatable Bonds39
Heavy Atoms177
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002507.63
LogP ≤ 513.56
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(2R,4R)-N-(3-chloro-4-fluorophenyl)-8-methyl-7-[2-oxo-2-[[1-[2-(2-trimethylsilylethoxymethyl)triazol-4-yl]cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;2-[(2R,4R)-9-methoxycarbonyl-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetic acid;methyl (2R,4R)-7-(2-ethoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;methyl (2R,4R)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;methyl (2R,4R)-8-methyl-7-[2-oxo-2-[[1-[2-(2-trimethylsilylethoxymethyl)triazol-4-yl]cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(2R,4R)-N-(3-chloro-4-fluorophenyl)-8-methyl-7-[2-oxo-2-[[1-[2-(2-trimethylsilylethoxymethyl)triazol-4-yl]cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;2-[(2R,4R)-9-methoxycarbonyl-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetic acid;methyl (2R,4R)-7-(2-ethoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;methyl (2R,4R)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;methyl (2R,4R)-8-methyl-7-[2-oxo-2-[[1-[2-(2-trimethylsilylethoxymethyl)triazol-4-yl]cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(2R,4R)-N-(3-chloro-4-fluorophenyl)-8-methyl-7-[2-oxo-2-[[1-[2-(2-trimethylsilylethoxymethyl)triazol-4-yl]cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;2-[(2R,4R)-9-methoxycarbonyl-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetic acid;methyl (2R,4R)-7-(2-ethoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;methyl (2R,4R)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;methyl (2R,4R)-8-methyl-7-[2-oxo-2-[[1-[2-(2-trimethylsilylethoxymethyl)triazol-4-yl]cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate (CID 161033011) is N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(2R,4R)-N-(3-chloro-4-fluorophenyl)-8-methyl-7-[2-oxo-2-[[1-[2-(2-trimethylsilylethoxymethyl)triazol-4-yl]cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;2-[(2R,4R)-9-methoxycarbonyl-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetic acid;methyl (2R,4R)-7-(2-ethoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;methyl (2R,4R)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;methyl (2R,4R)-8-methyl-7-[2-oxo-2-[[1-[2-(2-trimethylsilylethoxymethyl)triazol-4-yl]cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(2R,4R)-N-(3-chloro-4-fluorophenyl)-8-methyl-7-[2-oxo-2-[[1-[2-(2-trimethylsilylethoxymethyl)triazol-4-yl]cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;2-[(2R,4R)-9-methoxycarbonyl-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetic acid;methyl (2R,4R)-7-(2-ethoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;methyl (2R,4R)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;methyl (2R,4R)-8-methyl-7-[2-oxo-2-[[1-[2-(2-trimethylsilylethoxymethyl)triazol-4-yl]cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(2R,4R)-N-(3-chloro-4-fluorophenyl)-8-methyl-7-[2-oxo-2-[[1-[2-(2-trimethylsilylethoxymethyl)triazol-4-yl]cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;2-[(2R,4R)-9-methoxycarbonyl-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetic acid;methyl (2R,4R)-7-(2-ethoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;methyl (2R,4R)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;methyl (2R,4R)-8-methyl-7-[2-oxo-2-[[1-[2-(2-trimethylsilylethoxymethyl)triazol-4-yl]cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate is CCOC(=O)C(=O)c1c(C)c(C(=O)OC)n2c1C[C@H]1C[C@H]12.COC(=O)c1c(C)c(C(=O)C(=O)NC2(c3cn[nH]n3)CC2)c2n1[C@@H]1C[C@@H]1C2.COC(=O)c1c(C)c(C(=O)C(=O)NC2(c3cnn(COCC[Si](C)(C)C)n3)CC2)c2n1[C@@H]1C[C@@H]1C2.COC(=O)c1c(C)c(C(=O)C(=O)O)c2n1[C@@H]1C[C@@H]1C2.Cc1c(C(=O)C(=O)NC2(c3cn[nH]n3)CC2)c2n(c1C(=O)Nc1ccc(F)c(Cl)c1)CCC2.Cc1c(C(=O)C(=O)NC2(c3cnn(COCC[Si](C)(C)C)n3)CC2)c2n(c1C(=O)Nc1ccc(F)c(Cl)c1)[C@@H]1C[C@@H]1C2.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(2R,4R)-N-(3-chloro-4-fluorophenyl)-8-methyl-7-[2-oxo-2-[[1-[2-(2-trimethylsilylethoxymethyl)triazol-4-yl]cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;2-[(2R,4R)-9-methoxycarbonyl-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetic acid;methyl (2R,4R)-7-(2-ethoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;methyl (2R,4R)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;methyl (2R,4R)-8-methyl-7-[2-oxo-2-[[1-[2-(2-trimethylsilylethoxymethyl)triazol-4-yl]cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate?
The InChIKey is TZWIZTDNRMVEAH-VCXFILQGSA-N. The full InChI is InChI=1S/C29H34ClFN6O4Si.C24H33N5O5Si.C22H20ClFN6O3.C18H19N5O4.C15H17NO5.C13H13NO5/c1-16-24(22-12-17-11-21(17)37(22)25(16)27(39)33-18-5-6-20(31)19(30)13-18)26(38)28(40)34-29(7-8-29)23-14-32-36(35-23)15-41-9-10-42(2,3)4;1-14-19(17-11-15-10-16(15)29(17)20(14)23(32)33-2)21(30)22(31)26-24(6-7-24)18-12-25-28(27-18)13-34-8-9-35(3,4)5;1-11-17(19(31)21(33)27-22(6-7-22)16-10-25-29-28-16)15-3-2-8-30(15)18(11)20(32)26-12-4-5-14(24)13(23)9-12;1-8-13(11-6-9-5-10(9)23(11)14(8)17(26)27-2)15(24)16(25)20-18(3-4-18)12-7-19-22-21-12;1-4-21-15(19)13(17)11-7(2)12(14(18)20-3)16-9-5-8(9)6-10(11)16;1-5-9(11(15)12(16)17)8-4-6-3-7(6)14(8)10(5)13(18)19-2/h5-6,13-14,17,21H,7-12,15H2,1-4H3,(H,33,39)(H,34,40);12,15-16H,6-11,13H2,1-5H3,(H,26,31);4-5,9-10H,2-3,6-8H2,1H3,(H,26,32)(H,27,33)(H,25,28,29);7,9-10H,3-6H2,1-2H3,(H,20,25)(H,19,21,22);8-9H,4-6H2,1-3H3;6-7H,3-4H2,1-2H3,(H,16,17)/t17-,21-;15-,16-;;9-,10-;8-,9-;6-,7-/m11.111/s1.
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(2R,4R)-N-(3-chloro-4-fluorophenyl)-8-methyl-7-[2-oxo-2-[[1-[2-(2-trimethylsilylethoxymethyl)triazol-4-yl]cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;2-[(2R,4R)-9-methoxycarbonyl-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetic acid;methyl (2R,4R)-7-(2-ethoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;methyl (2R,4R)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;methyl (2R,4R)-8-methyl-7-[2-oxo-2-[[1-[2-(2-trimethylsilylethoxymethyl)triazol-4-yl]cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate?
N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(2R,4R)-N-(3-chloro-4-fluorophenyl)-8-methyl-7-[2-oxo-2-[[1-[2-(2-trimethylsilylethoxymethyl)triazol-4-yl]cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;2-[(2R,4R)-9-methoxycarbonyl-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetic acid;methyl (2R,4R)-7-(2-ethoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;methyl (2R,4R)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;methyl (2R,4R)-8-methyl-7-[2-oxo-2-[[1-[2-(2-trimethylsilylethoxymethyl)triazol-4-yl]cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate has a molecular weight of 2507.63 g/mol, XLogP of 13.56, 39 rotatable bonds, 9 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(2R,4R)-N-(3-chloro-4-fluorophenyl)-8-methyl-7-[2-oxo-2-[[1-[2-(2-trimethylsilylethoxymethyl)triazol-4-yl]cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;2-[(2R,4R)-9-methoxycarbonyl-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetic acid;methyl (2R,4R)-7-(2-ethoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;methyl (2R,4R)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;methyl (2R,4R)-8-methyl-7-[2-oxo-2-[[1-[2-(2-trimethylsilylethoxymethyl)triazol-4-yl]cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate is sourced from PubChem (CID 161033011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).