(3S)-6-[5-[2-(azetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2,6-difluoro-3-(trifluoromethyl)-5-(2,4,6-trimethylphenyl)phenyl]-8-methyl-5-oxononanoic acid;ethyl (3S)-6-[5-[2-(azetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2,6-difluoro-3-(trifluoromethyl)-5-(2,4,6-trimethylphenyl)phenyl]-8-methyl-5-oxononanoate;sulfane

C76H94F10N4O8S2 — CID 164986775

About (3S)-6-[5-[2-(azetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2,6-difluoro-3-(trifluoromethyl)-5-(2,4,6-trimethylphenyl)phenyl]-8-methyl-5-oxononanoic acid;ethyl (3S)-6-[5-[2-(azetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2,6-difluoro-3-(trifluoromethyl)-5-(2,4,6-trimethylphenyl)phenyl]-8-methyl-5-oxononanoate;sulfane

(3S)-6-[5-[2-(azetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2,6-difluoro-3-(trifluoromethyl)-5-(2,4,6-trimethylphenyl)phenyl]-8-methyl-5-oxononanoic acid;ethyl (3S)-6-[5-[2-(azetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2,6-difluoro-3-(trifluoromethyl)-5-(2,4,6-trimethylphenyl)phenyl]-8-methyl-5-oxononanoate;sulfane (PubChem CID 164986775) has the molecular formula C76H94F10N4O8S2 and a molecular weight of 1445.72 g/mol. Its IUPAC name is (3S)-6-[5-[2-(azetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2,6-difluoro-3-(trifluoromethyl)-5-(2,4,6-trimethylphenyl)phenyl]-8-methyl-5-oxononanoic acid;ethyl (3S)-6-[5-[2-(azetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2,6-difluoro-3-(trifluoromethyl)-5-(2,4,6-trimethylphenyl)phenyl]-8-methyl-5-oxononanoate;sulfane.

Molecular Properties

• Compound Name: (3S)-6-[5-[2-(azetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2,6-difluoro-3-(trifluoromethyl)-5-(2,4,6-trimethylphenyl)phenyl]-8-methyl-5-oxononanoic acid;ethyl (3S)-6-[5-[2-(azetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2,6-difluoro-3-(trifluoromethyl)-5-(2,4,6-trimethylphenyl)phenyl]-8-methyl-5-oxononanoate;sulfane
• PubChem CID: 164986775
• Molecular Formula: C76H94F10N4O8S2
• Molecular Weight: 1445.72 g/mol
• Exact Mass: 1444.64
• IUPAC Name: (3S)-6-[5-[2-(azetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2,6-difluoro-3-(trifluoromethyl)-5-(2,4,6-trimethylphenyl)phenyl]-8-methyl-5-oxononanoic acid;ethyl (3S)-6-[5-[2-(azetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2,6-difluoro-3-(trifluoromethyl)-5-(2,4,6-trimethylphenyl)phenyl]-8-methyl-5-oxononanoate;sulfane
• SMILES: CCOC(=O)C[C@H](CC(=O)C(CC(C)C)n1cc(CCN2CCC2)c(C)cc1=O)c1c(F)c(-c2c(C)cc(C)cc2C)cc(C(F)(F)F)c1F.Cc1cc(C)c(-c2cc(C(F)(F)F)c(F)c([C@H](CC(=O)O)CC(=O)C(CC(C)C)n3cc(CCN4CCC4)c(C)cc3=O)c2F)c(C)c1.S.S
• InChI: InChI=1S/C39H47F5N2O4.C37H43F5N2O4.2H2S/c1-8-50-34(49)19-28(36-37(40)29(20-30(38(36)41)39(42,43)44)35-25(6)15-23(4)16-26(35)7)18-32(47)31(14-22(2)3)46-21-27(24(5)17-33(46)48)10-13-45-11-9-12-45;1-20(2)12-29(44-19-25(22(4)15-31(44)46)8-11-43-9-7-10-43)30(45)16-26(17-32(47)48)34-35(38)27(18-28(36(34)39)37(40,41)42)33-23(5)13-21(3)14-24(33)6;;/h15-17,20-22,28,31H,8-14,18-19H2,1-7H3;13-15,18-20,26,29H,7-12,16-17H2,1-6H3,(H,47,48);2*1H2/t28-,31?;26-,29?;;/m00../s1
• InChIKey: GGVIMBXWLBVSIL-SSJFAVSYSA-N
• XLogP: 16.90
• TPSA: 148.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 27
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1445.72
LogP ≤ 5	16.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3S)-6-[5-[2-(azetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2,6-difluoro-3-(trifluoromethyl)-5-(2,4,6-trimethylphenyl)phenyl]-8-methyl-5-oxononanoic acid;ethyl (3S)-6-[5-[2-(azetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2,6-difluoro-3-(trifluoromethyl)-5-(2,4,6-trimethylphenyl)phenyl]-8-methyl-5-oxononanoate;sulfane?

The IUPAC name of (3S)-6-[5-[2-(azetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2,6-difluoro-3-(trifluoromethyl)-5-(2,4,6-trimethylphenyl)phenyl]-8-methyl-5-oxononanoic acid;ethyl (3S)-6-[5-[2-(azetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2,6-difluoro-3-(trifluoromethyl)-5-(2,4,6-trimethylphenyl)phenyl]-8-methyl-5-oxononanoate;sulfane (CID 164986775) is (3S)-6-[5-[2-(azetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2,6-difluoro-3-(trifluoromethyl)-5-(2,4,6-trimethylphenyl)phenyl]-8-methyl-5-oxononanoic acid;ethyl (3S)-6-[5-[2-(azetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2,6-difluoro-3-(trifluoromethyl)-5-(2,4,6-trimethylphenyl)phenyl]-8-methyl-5-oxononanoate;sulfane.

What is the SMILES notation for (3S)-6-[5-[2-(azetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2,6-difluoro-3-(trifluoromethyl)-5-(2,4,6-trimethylphenyl)phenyl]-8-methyl-5-oxononanoic acid;ethyl (3S)-6-[5-[2-(azetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2,6-difluoro-3-(trifluoromethyl)-5-(2,4,6-trimethylphenyl)phenyl]-8-methyl-5-oxononanoate;sulfane?

The canonical SMILES for (3S)-6-[5-[2-(azetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2,6-difluoro-3-(trifluoromethyl)-5-(2,4,6-trimethylphenyl)phenyl]-8-methyl-5-oxononanoic acid;ethyl (3S)-6-[5-[2-(azetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2,6-difluoro-3-(trifluoromethyl)-5-(2,4,6-trimethylphenyl)phenyl]-8-methyl-5-oxononanoate;sulfane is CCOC(=O)C[C@H](CC(=O)C(CC(C)C)n1cc(CCN2CCC2)c(C)cc1=O)c1c(F)c(-c2c(C)cc(C)cc2C)cc(C(F)(F)F)c1F.Cc1cc(C)c(-c2cc(C(F)(F)F)c(F)c([C@H](CC(=O)O)CC(=O)C(CC(C)C)n3cc(CCN4CCC4)c(C)cc3=O)c2F)c(C)c1.S.S.

What is the InChIKey of (3S)-6-[5-[2-(azetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2,6-difluoro-3-(trifluoromethyl)-5-(2,4,6-trimethylphenyl)phenyl]-8-methyl-5-oxononanoic acid;ethyl (3S)-6-[5-[2-(azetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2,6-difluoro-3-(trifluoromethyl)-5-(2,4,6-trimethylphenyl)phenyl]-8-methyl-5-oxononanoate;sulfane?

The InChIKey is GGVIMBXWLBVSIL-SSJFAVSYSA-N. The full InChI is InChI=1S/C39H47F5N2O4.C37H43F5N2O4.2H2S/c1-8-50-34(49)19-28(36-37(40)29(20-30(38(36)41)39(42,43)44)35-25(6)15-23(4)16-26(35)7)18-32(47)31(14-22(2)3)46-21-27(24(5)17-33(46)48)10-13-45-11-9-12-45;1-20(2)12-29(44-19-25(22(4)15-31(44)46)8-11-43-9-7-10-43)30(45)16-26(17-32(47)48)34-35(38)27(18-28(36(34)39)37(40,41)42)33-23(5)13-21(3)14-24(33)6;;/h15-17,20-22,28,31H,8-14,18-19H2,1-7H3;13-15,18-20,26,29H,7-12,16-17H2,1-6H3,(H,47,48);2*1H2/t28-,31?;26-,29?;;/m00../s1.

What are the key properties of (3S)-6-[5-[2-(azetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2,6-difluoro-3-(trifluoromethyl)-5-(2,4,6-trimethylphenyl)phenyl]-8-methyl-5-oxononanoic acid;ethyl (3S)-6-[5-[2-(azetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2,6-difluoro-3-(trifluoromethyl)-5-(2,4,6-trimethylphenyl)phenyl]-8-methyl-5-oxononanoate;sulfane?

(3S)-6-[5-[2-(azetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2,6-difluoro-3-(trifluoromethyl)-5-(2,4,6-trimethylphenyl)phenyl]-8-methyl-5-oxononanoic acid;ethyl (3S)-6-[5-[2-(azetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2,6-difluoro-3-(trifluoromethyl)-5-(2,4,6-trimethylphenyl)phenyl]-8-methyl-5-oxononanoate;sulfane has a molecular weight of 1445.72 g/mol, XLogP of 16.90, 27 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-6-[5-[2-(azetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2,6-difluoro-3-(trifluoromethyl)-5-(2,4,6-trimethylphenyl)phenyl]-8-methyl-5-oxononanoic acid;ethyl (3S)-6-[5-[2-(azetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2,6-difluoro-3-(trifluoromethyl)-5-(2,4,6-trimethylphenyl)phenyl]-8-methyl-5-oxononanoate;sulfane is sourced from PubChem (CID 164986775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).