8-[[1-tert-butyl-3-(4-chloro-2,5-difluorophenyl)pyrazol-4-yl]methyl]-3-[4-(2H-tetrazol-5-yl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;4-[8-[[1-tert-butyl-3-(3-chloro-4-fluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;bis(carbon dioxide);8-[[5-chloro-4-methyl-2-(6-methyl-3-pyridinyl)phenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;3-(2-chlorophenyl)-8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;4-[8-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

C145H145Cl4F6N21O20 — CID 160840747

About 8-[[1-tert-butyl-3-(4-chloro-2,5-difluorophenyl)pyrazol-4-yl]methyl]-3-[4-(2H-tetrazol-5-yl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;4-[8-[[1-tert-butyl-3-(3-chloro-4-fluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;bis(carbon dioxide);8-[[5-chloro-4-methyl-2-(6-methyl-3-pyridinyl)phenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;3-(2-chlorophenyl)-8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;4-[8-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

8-[[1-tert-butyl-3-(4-chloro-2,5-difluorophenyl)pyrazol-4-yl]methyl]-3-[4-(2H-tetrazol-5-yl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;4-[8-[[1-tert-butyl-3-(3-chloro-4-fluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;bis(carbon dioxide);8-[[5-chloro-4-methyl-2-(6-methyl-3-pyridinyl)phenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;3-(2-chlorophenyl)-8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;4-[8-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (PubChem CID 160840747) has the molecular formula C145H145Cl4F6N21O20 and a molecular weight of 2757.68 g/mol. Its IUPAC name is 8-[[1-tert-butyl-3-(4-chloro-2,5-difluorophenyl)pyrazol-4-yl]methyl]-3-[4-(2H-tetrazol-5-yl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;4-[8-[[1-tert-butyl-3-(3-chloro-4-fluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;bis(carbon dioxide);8-[[5-chloro-4-methyl-2-(6-methyl-3-pyridinyl)phenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;3-(2-chlorophenyl)-8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;4-[8-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 8-[[1-tert-butyl-3-(4-chloro-2,5-difluorophenyl)pyrazol-4-yl]methyl]-3-[4-(2H-tetrazol-5-yl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;4-[8-[[1-tert-butyl-3-(3-chloro-4-fluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;bis(carbon dioxide);8-[[5-chloro-4-methyl-2-(6-methyl-3-pyridinyl)phenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;3-(2-chlorophenyl)-8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;4-[8-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
• PubChem CID: 160840747
• Molecular Formula: C145H145Cl4F6N21O20
• Molecular Weight: 2757.68 g/mol
• Exact Mass: 2753.96
• IUPAC Name: 8-[[1-tert-butyl-3-(4-chloro-2,5-difluorophenyl)pyrazol-4-yl]methyl]-3-[4-(2H-tetrazol-5-yl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;4-[8-[[1-tert-butyl-3-(3-chloro-4-fluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;bis(carbon dioxide);8-[[5-chloro-4-methyl-2-(6-methyl-3-pyridinyl)phenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;3-(2-chlorophenyl)-8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;4-[8-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
• SMILES: CC(C)(C)n1cc(CN2CCC3(CC2)CN(c2ccc(-c4nn[nH]n4)cc2)C(=O)O3)c(-c2cc(F)c(Cl)cc2F)n1.CC(C)(C)n1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)c(-c2ccc(F)c(Cl)c2)n1.CCOc1cc(CN2CCC3(CC2)CN(c2ccccc2Cl)C(=O)O3)c(-c2ccc(F)c(F)c2F)cc1C.COc1ccc(-c2nn(-c3ccccc3)cc2CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)cc1.Cc1ccc(-c2cc(C)c(Cl)cc2CN2CCC3(CC2)CN(c2ccccc2)C(=O)O3)cn1.O=C=O.O=C=O
• InChI: InChI=1S/C31H30N4O5.C29H28ClF3N2O3.C28H29ClF2N8O2.C28H30ClFN4O4.C27H28ClN3O2.2CO2/c1-39-27-13-9-22(10-14-27)28-24(20-35(32-28)26-5-3-2-4-6-26)19-33-17-15-31(16-18-33)21-34(30(38)40-31)25-11-7-23(8-12-25)29(36)37;1-3-37-25-15-19(21(14-18(25)2)20-8-9-23(31)27(33)26(20)32)16-34-12-10-29(11-13-34)17-35(28(36)38-29)24-7-5-4-6-22(24)30;1-27(2,3)39-15-18(24(34-39)20-12-23(31)21(29)13-22(20)30)14-37-10-8-28(9-11-37)16-38(26(40)41-28)19-6-4-17(5-7-19)25-32-35-36-33-25;1-27(2,3)34-16-20(24(31-34)19-6-9-23(30)22(29)14-19)15-32-12-10-28(11-13-32)17-33(26(37)38-28)21-7-4-18(5-8-21)25(35)36;1-19-14-24(21-9-8-20(2)29-16-21)22(15-25(19)28)17-30-12-10-27(11-13-30)18-31(26(32)33-27)23-6-4-3-5-7-23;2*2-1-3/h2-14,20H,15-19,21H2,1H3,(H,36,37);4-9,14-15H,3,10-13,16-17H2,1-2H3;4-7,12-13,15H,8-11,14,16H2,1-3H3,(H,32,33,35,36);4-9,14,16H,10-13,15,17H2,1-3H3,(H,35,36);3-9,14-16H,10-13,17-18H2,1-2H3
• InChIKey: SHZMORPVPXXONW-UHFFFAOYSA-N
• XLogP: 28.40
• TPSA: 446.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 33
• Rotatable Bonds: 27
• Heavy Atoms: 196
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2757.68
LogP ≤ 5	28.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[[1-tert-butyl-3-(4-chloro-2,5-difluorophenyl)pyrazol-4-yl]methyl]-3-[4-(2H-tetrazol-5-yl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;4-[8-[[1-tert-butyl-3-(3-chloro-4-fluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;bis(carbon dioxide);8-[[5-chloro-4-methyl-2-(6-methyl-3-pyridinyl)phenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;3-(2-chlorophenyl)-8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;4-[8-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?

The IUPAC name of 8-[[1-tert-butyl-3-(4-chloro-2,5-difluorophenyl)pyrazol-4-yl]methyl]-3-[4-(2H-tetrazol-5-yl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;4-[8-[[1-tert-butyl-3-(3-chloro-4-fluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;bis(carbon dioxide);8-[[5-chloro-4-methyl-2-(6-methyl-3-pyridinyl)phenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;3-(2-chlorophenyl)-8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;4-[8-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (CID 160840747) is 8-[[1-tert-butyl-3-(4-chloro-2,5-difluorophenyl)pyrazol-4-yl]methyl]-3-[4-(2H-tetrazol-5-yl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;4-[8-[[1-tert-butyl-3-(3-chloro-4-fluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;bis(carbon dioxide);8-[[5-chloro-4-methyl-2-(6-methyl-3-pyridinyl)phenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;3-(2-chlorophenyl)-8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;4-[8-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.

What is the SMILES notation for 8-[[1-tert-butyl-3-(4-chloro-2,5-difluorophenyl)pyrazol-4-yl]methyl]-3-[4-(2H-tetrazol-5-yl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;4-[8-[[1-tert-butyl-3-(3-chloro-4-fluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;bis(carbon dioxide);8-[[5-chloro-4-methyl-2-(6-methyl-3-pyridinyl)phenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;3-(2-chlorophenyl)-8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;4-[8-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?

The canonical SMILES for 8-[[1-tert-butyl-3-(4-chloro-2,5-difluorophenyl)pyrazol-4-yl]methyl]-3-[4-(2H-tetrazol-5-yl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;4-[8-[[1-tert-butyl-3-(3-chloro-4-fluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;bis(carbon dioxide);8-[[5-chloro-4-methyl-2-(6-methyl-3-pyridinyl)phenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;3-(2-chlorophenyl)-8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;4-[8-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is CC(C)(C)n1cc(CN2CCC3(CC2)CN(c2ccc(-c4nn[nH]n4)cc2)C(=O)O3)c(-c2cc(F)c(Cl)cc2F)n1.CC(C)(C)n1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)c(-c2ccc(F)c(Cl)c2)n1.CCOc1cc(CN2CCC3(CC2)CN(c2ccccc2Cl)C(=O)O3)c(-c2ccc(F)c(F)c2F)cc1C.COc1ccc(-c2nn(-c3ccccc3)cc2CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)cc1.Cc1ccc(-c2cc(C)c(Cl)cc2CN2CCC3(CC2)CN(c2ccccc2)C(=O)O3)cn1.O=C=O.O=C=O.

What is the InChIKey of 8-[[1-tert-butyl-3-(4-chloro-2,5-difluorophenyl)pyrazol-4-yl]methyl]-3-[4-(2H-tetrazol-5-yl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;4-[8-[[1-tert-butyl-3-(3-chloro-4-fluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;bis(carbon dioxide);8-[[5-chloro-4-methyl-2-(6-methyl-3-pyridinyl)phenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;3-(2-chlorophenyl)-8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;4-[8-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?

The InChIKey is SHZMORPVPXXONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O5.C29H28ClF3N2O3.C28H29ClF2N8O2.C28H30ClFN4O4.C27H28ClN3O2.2CO2/c1-39-27-13-9-22(10-14-27)28-24(20-35(32-28)26-5-3-2-4-6-26)19-33-17-15-31(16-18-33)21-34(30(38)40-31)25-11-7-23(8-12-25)29(36)37;1-3-37-25-15-19(21(14-18(25)2)20-8-9-23(31)27(33)26(20)32)16-34-12-10-29(11-13-34)17-35(28(36)38-29)24-7-5-4-6-22(24)30;1-27(2,3)39-15-18(24(34-39)20-12-23(31)21(29)13-22(20)30)14-37-10-8-28(9-11-37)16-38(26(40)41-28)19-6-4-17(5-7-19)25-32-35-36-33-25;1-27(2,3)34-16-20(24(31-34)19-6-9-23(30)22(29)14-19)15-32-12-10-28(11-13-32)17-33(26(37)38-28)21-7-4-18(5-8-21)25(35)36;1-19-14-24(21-9-8-20(2)29-16-21)22(15-25(19)28)17-30-12-10-27(11-13-30)18-31(26(32)33-27)23-6-4-3-5-7-23;2*2-1-3/h2-14,20H,15-19,21H2,1H3,(H,36,37);4-9,14-15H,3,10-13,16-17H2,1-2H3;4-7,12-13,15H,8-11,14,16H2,1-3H3,(H,32,33,35,36);4-9,14,16H,10-13,15,17H2,1-3H3,(H,35,36);3-9,14-16H,10-13,17-18H2,1-2H3;;.

What are the key properties of 8-[[1-tert-butyl-3-(4-chloro-2,5-difluorophenyl)pyrazol-4-yl]methyl]-3-[4-(2H-tetrazol-5-yl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;4-[8-[[1-tert-butyl-3-(3-chloro-4-fluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;bis(carbon dioxide);8-[[5-chloro-4-methyl-2-(6-methyl-3-pyridinyl)phenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;3-(2-chlorophenyl)-8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;4-[8-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?

8-[[1-tert-butyl-3-(4-chloro-2,5-difluorophenyl)pyrazol-4-yl]methyl]-3-[4-(2H-tetrazol-5-yl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;4-[8-[[1-tert-butyl-3-(3-chloro-4-fluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;bis(carbon dioxide);8-[[5-chloro-4-methyl-2-(6-methyl-3-pyridinyl)phenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;3-(2-chlorophenyl)-8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;4-[8-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid has a molecular weight of 2757.68 g/mol, XLogP of 28.40, 27 rotatable bonds, 3 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[1-tert-butyl-3-(4-chloro-2,5-difluorophenyl)pyrazol-4-yl]methyl]-3-[4-(2H-tetrazol-5-yl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;4-[8-[[1-tert-butyl-3-(3-chloro-4-fluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;bis(carbon dioxide);8-[[5-chloro-4-methyl-2-(6-methyl-3-pyridinyl)phenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;3-(2-chlorophenyl)-8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;4-[8-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is sourced from PubChem (CID 160840747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).