(9S,10S)-9-[4-(1,5-dimethylpyrazol-4-yl)phenyl]-10-(methoxymethyl)-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decane;[(9S,10S)-9-[4-(1,5-dimethylpyrazol-4-yl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol;(9S,10S)-9-[4-(6-fluoro-5-methyl-3-pyridinyl)phenyl]-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane;[(9S,10S)-9-[4-(6-fluoro-5-methyl-3-pyridinyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

C112H130F8N14O12S4 — CID 157416449

About (9S,10S)-9-[4-(1,5-dimethylpyrazol-4-yl)phenyl]-10-(methoxymethyl)-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decane;[(9S,10S)-9-[4-(1,5-dimethylpyrazol-4-yl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol;(9S,10S)-9-[4-(6-fluoro-5-methyl-3-pyridinyl)phenyl]-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane;[(9S,10S)-9-[4-(6-fluoro-5-methyl-3-pyridinyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

(9S,10S)-9-[4-(1,5-dimethylpyrazol-4-yl)phenyl]-10-(methoxymethyl)-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decane;[(9S,10S)-9-[4-(1,5-dimethylpyrazol-4-yl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol;(9S,10S)-9-[4-(6-fluoro-5-methyl-3-pyridinyl)phenyl]-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane;[(9S,10S)-9-[4-(6-fluoro-5-methyl-3-pyridinyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (PubChem CID 157416449) has the molecular formula C112H130F8N14O12S4 and a molecular weight of 2144.61 g/mol. Its IUPAC name is (9S,10S)-9-[4-(1,5-dimethylpyrazol-4-yl)phenyl]-10-(methoxymethyl)-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decane;[(9S,10S)-9-[4-(1,5-dimethylpyrazol-4-yl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol;(9S,10S)-9-[4-(6-fluoro-5-methyl-3-pyridinyl)phenyl]-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane;[(9S,10S)-9-[4-(6-fluoro-5-methyl-3-pyridinyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.

Molecular Properties

• Compound Name: (9S,10S)-9-[4-(1,5-dimethylpyrazol-4-yl)phenyl]-10-(methoxymethyl)-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decane;[(9S,10S)-9-[4-(1,5-dimethylpyrazol-4-yl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol;(9S,10S)-9-[4-(6-fluoro-5-methyl-3-pyridinyl)phenyl]-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane;[(9S,10S)-9-[4-(6-fluoro-5-methyl-3-pyridinyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
• PubChem CID: 157416449
• Molecular Formula: C112H130F8N14O12S4
• Molecular Weight: 2144.61 g/mol
• Exact Mass: 2142.87
• IUPAC Name: (9S,10S)-9-[4-(1,5-dimethylpyrazol-4-yl)phenyl]-10-(methoxymethyl)-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decane;[(9S,10S)-9-[4-(1,5-dimethylpyrazol-4-yl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol;(9S,10S)-9-[4-(6-fluoro-5-methyl-3-pyridinyl)phenyl]-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane;[(9S,10S)-9-[4-(6-fluoro-5-methyl-3-pyridinyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
• SMILES: COC[C@@H]1[C@@H](c2ccc(-c3cnc(F)c(C)c3)cc2)C2CN(S(=O)(=O)c3ccccc3C)CCCCN21.COC[C@@H]1[C@@H](c2ccc(-c3cnn(C)c3C)cc2)C2CN(S(=O)(=O)c3ccccc3C(F)(F)F)CCCCN21.Cc1c(-c2ccc([C@H]3C4CN(S(=O)(=O)c5ccccc5C(F)(F)F)CCCCN4[C@@H]3CO)cc2)cnn1C.Cc1ccccc1S(=O)(=O)N1CCCCN2C(C1)[C@H](c1ccc(-c3cnc(F)c(C)c3)cc1)[C@H]2CO
• InChI: InChI=1S/C29H34FN3O3S.C28H33F3N4O3S.C28H32FN3O3S.C27H31F3N4O3S/c1-20-8-4-5-9-27(20)37(34,35)32-14-6-7-15-33-25(18-32)28(26(33)19-36-3)23-12-10-22(11-13-23)24-16-21(2)29(30)31-17-24;1-19-22(16-32-33(19)2)20-10-12-21(13-11-20)27-24-17-34(14-6-7-15-35(24)25(27)18-38-3)39(36,37)26-9-5-4-8-23(26)28(29,30)31;1-19-7-3-4-8-26(19)36(34,35)31-13-5-6-14-32-24(17-31)27(25(32)18-33)22-11-9-21(10-12-22)23-15-20(2)28(29)30-16-23;1-18-21(15-31-32(18)2)19-9-11-20(12-10-19)26-23-16-33(13-5-6-14-34(23)24(26)17-35)38(36,37)25-8-4-3-7-22(25)27(28,29)30/h4-5,8-13,16-17,25-26,28H,6-7,14-15,18-19H2,1-3H3;4-5,8-13,16,24-25,27H,6-7,14-15,17-18H2,1-3H3;3-4,7-12,15-16,24-25,27,33H,5-6,13-14,17-18H2,1-2H3;3-4,7-12,15,23-24,26,35H,5-6,13-14,16-17H2,1-2H3/t25?,26-,28+;2*24?,25-,27+;23?,24-,26+/m1111/s1
• InChIKey: BOXBVDMWYZORDN-LCXJYNOHSA-N
• XLogP: 17.60
• TPSA: 282.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 22
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2144.61
LogP ≤ 5	17.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (9S,10S)-9-[4-(1,5-dimethylpyrazol-4-yl)phenyl]-10-(methoxymethyl)-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decane;[(9S,10S)-9-[4-(1,5-dimethylpyrazol-4-yl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol;(9S,10S)-9-[4-(6-fluoro-5-methyl-3-pyridinyl)phenyl]-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane;[(9S,10S)-9-[4-(6-fluoro-5-methyl-3-pyridinyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?

The IUPAC name of (9S,10S)-9-[4-(1,5-dimethylpyrazol-4-yl)phenyl]-10-(methoxymethyl)-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decane;[(9S,10S)-9-[4-(1,5-dimethylpyrazol-4-yl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol;(9S,10S)-9-[4-(6-fluoro-5-methyl-3-pyridinyl)phenyl]-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane;[(9S,10S)-9-[4-(6-fluoro-5-methyl-3-pyridinyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (CID 157416449) is (9S,10S)-9-[4-(1,5-dimethylpyrazol-4-yl)phenyl]-10-(methoxymethyl)-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decane;[(9S,10S)-9-[4-(1,5-dimethylpyrazol-4-yl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol;(9S,10S)-9-[4-(6-fluoro-5-methyl-3-pyridinyl)phenyl]-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane;[(9S,10S)-9-[4-(6-fluoro-5-methyl-3-pyridinyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.

What is the SMILES notation for (9S,10S)-9-[4-(1,5-dimethylpyrazol-4-yl)phenyl]-10-(methoxymethyl)-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decane;[(9S,10S)-9-[4-(1,5-dimethylpyrazol-4-yl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol;(9S,10S)-9-[4-(6-fluoro-5-methyl-3-pyridinyl)phenyl]-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane;[(9S,10S)-9-[4-(6-fluoro-5-methyl-3-pyridinyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?

The canonical SMILES for (9S,10S)-9-[4-(1,5-dimethylpyrazol-4-yl)phenyl]-10-(methoxymethyl)-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decane;[(9S,10S)-9-[4-(1,5-dimethylpyrazol-4-yl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol;(9S,10S)-9-[4-(6-fluoro-5-methyl-3-pyridinyl)phenyl]-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane;[(9S,10S)-9-[4-(6-fluoro-5-methyl-3-pyridinyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is COC[C@@H]1[C@@H](c2ccc(-c3cnc(F)c(C)c3)cc2)C2CN(S(=O)(=O)c3ccccc3C)CCCCN21.COC[C@@H]1[C@@H](c2ccc(-c3cnn(C)c3C)cc2)C2CN(S(=O)(=O)c3ccccc3C(F)(F)F)CCCCN21.Cc1c(-c2ccc([C@H]3C4CN(S(=O)(=O)c5ccccc5C(F)(F)F)CCCCN4[C@@H]3CO)cc2)cnn1C.Cc1ccccc1S(=O)(=O)N1CCCCN2C(C1)[C@H](c1ccc(-c3cnc(F)c(C)c3)cc1)[C@H]2CO.

What is the InChIKey of (9S,10S)-9-[4-(1,5-dimethylpyrazol-4-yl)phenyl]-10-(methoxymethyl)-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decane;[(9S,10S)-9-[4-(1,5-dimethylpyrazol-4-yl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol;(9S,10S)-9-[4-(6-fluoro-5-methyl-3-pyridinyl)phenyl]-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane;[(9S,10S)-9-[4-(6-fluoro-5-methyl-3-pyridinyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?

The InChIKey is BOXBVDMWYZORDN-LCXJYNOHSA-N. The full InChI is InChI=1S/C29H34FN3O3S.C28H33F3N4O3S.C28H32FN3O3S.C27H31F3N4O3S/c1-20-8-4-5-9-27(20)37(34,35)32-14-6-7-15-33-25(18-32)28(26(33)19-36-3)23-12-10-22(11-13-23)24-16-21(2)29(30)31-17-24;1-19-22(16-32-33(19)2)20-10-12-21(13-11-20)27-24-17-34(14-6-7-15-35(24)25(27)18-38-3)39(36,37)26-9-5-4-8-23(26)28(29,30)31;1-19-7-3-4-8-26(19)36(34,35)31-13-5-6-14-32-24(17-31)27(25(32)18-33)22-11-9-21(10-12-22)23-15-20(2)28(29)30-16-23;1-18-21(15-31-32(18)2)19-9-11-20(12-10-19)26-23-16-33(13-5-6-14-34(23)24(26)17-35)38(36,37)25-8-4-3-7-22(25)27(28,29)30/h4-5,8-13,16-17,25-26,28H,6-7,14-15,18-19H2,1-3H3;4-5,8-13,16,24-25,27H,6-7,14-15,17-18H2,1-3H3;3-4,7-12,15-16,24-25,27,33H,5-6,13-14,17-18H2,1-2H3;3-4,7-12,15,23-24,26,35H,5-6,13-14,16-17H2,1-2H3/t25?,26-,28+;2*24?,25-,27+;23?,24-,26+/m1111/s1.

What are the key properties of (9S,10S)-9-[4-(1,5-dimethylpyrazol-4-yl)phenyl]-10-(methoxymethyl)-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decane;[(9S,10S)-9-[4-(1,5-dimethylpyrazol-4-yl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol;(9S,10S)-9-[4-(6-fluoro-5-methyl-3-pyridinyl)phenyl]-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane;[(9S,10S)-9-[4-(6-fluoro-5-methyl-3-pyridinyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?

(9S,10S)-9-[4-(1,5-dimethylpyrazol-4-yl)phenyl]-10-(methoxymethyl)-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decane;[(9S,10S)-9-[4-(1,5-dimethylpyrazol-4-yl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol;(9S,10S)-9-[4-(6-fluoro-5-methyl-3-pyridinyl)phenyl]-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane;[(9S,10S)-9-[4-(6-fluoro-5-methyl-3-pyridinyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol has a molecular weight of 2144.61 g/mol, XLogP of 17.60, 22 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (9S,10S)-9-[4-(1,5-dimethylpyrazol-4-yl)phenyl]-10-(methoxymethyl)-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decane;[(9S,10S)-9-[4-(1,5-dimethylpyrazol-4-yl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol;(9S,10S)-9-[4-(6-fluoro-5-methyl-3-pyridinyl)phenyl]-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane;[(9S,10S)-9-[4-(6-fluoro-5-methyl-3-pyridinyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is sourced from PubChem (CID 157416449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).