(2S,3S,4R)-8-[[2-fluoro-5-[2-fluoro-4-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)phenyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid

C30H26F5N3O5S — CID 118086623

About (2S,3S,4R)-8-[[2-fluoro-5-[2-fluoro-4-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)phenyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid

(2S,3S,4R)-8-[[2-fluoro-5-[2-fluoro-4-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)phenyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid (PubChem CID 118086623) has the molecular formula C30H26F5N3O5S and a molecular weight of 635.61 g/mol. Its IUPAC name is (2S,3S,4R)-8-[[2-fluoro-5-[2-fluoro-4-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)phenyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4R)-8-[[2-fluoro-5-[2-fluoro-4-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)phenyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
• PubChem CID: 118086623
• Molecular Formula: C30H26F5N3O5S
• Molecular Weight: 635.61 g/mol
• Exact Mass: 635.15
• IUPAC Name: (2S,3S,4R)-8-[[2-fluoro-5-[2-fluoro-4-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)phenyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
• SMILES: CS(=O)(=O)N1CC2(CN(c3ccc(-c4cc(COc5cc6c(cn5)[C@H]5[C@@H](C6)[C@@H]5C(=O)O)c(F)cc4C(F)(F)F)c(F)c3)C2)C1
• InChI: InChI=1S/C30H26F5N3O5S/c1-44(41,42)38-13-29(14-38)11-37(12-29)17-2-3-18(24(32)7-17)19-5-16(23(31)8-22(19)30(33,34)35)10-43-25-6-15-4-20-26(21(15)9-36-25)27(20)28(39)40/h2-3,5-9,20,26-27H,4,10-14H2,1H3,(H,39,40)/t20-,26-,27+/m1/s1
• InChIKey: BLWVSPSKCGGKSY-UIFDUCBYSA-N
• XLogP: 4.68
• TPSA: 100.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.61
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-8-[[2-fluoro-5-[2-fluoro-4-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)phenyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid?

The IUPAC name of (2S,3S,4R)-8-[[2-fluoro-5-[2-fluoro-4-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)phenyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid (CID 118086623) is (2S,3S,4R)-8-[[2-fluoro-5-[2-fluoro-4-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)phenyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid.

What is the SMILES notation for (2S,3S,4R)-8-[[2-fluoro-5-[2-fluoro-4-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)phenyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid?

The canonical SMILES for (2S,3S,4R)-8-[[2-fluoro-5-[2-fluoro-4-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)phenyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid is CS(=O)(=O)N1CC2(CN(c3ccc(-c4cc(COc5cc6c(cn5)[C@H]5[C@@H](C6)[C@@H]5C(=O)O)c(F)cc4C(F)(F)F)c(F)c3)C2)C1.

What is the InChIKey of (2S,3S,4R)-8-[[2-fluoro-5-[2-fluoro-4-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)phenyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid?

The InChIKey is BLWVSPSKCGGKSY-UIFDUCBYSA-N. The full InChI is InChI=1S/C30H26F5N3O5S/c1-44(41,42)38-13-29(14-38)11-37(12-29)17-2-3-18(24(32)7-17)19-5-16(23(31)8-22(19)30(33,34)35)10-43-25-6-15-4-20-26(21(15)9-36-25)27(20)28(39)40/h2-3,5-9,20,26-27H,4,10-14H2,1H3,(H,39,40)/t20-,26-,27+/m1/s1.

What are the key properties of (2S,3S,4R)-8-[[2-fluoro-5-[2-fluoro-4-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)phenyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid?

(2S,3S,4R)-8-[[2-fluoro-5-[2-fluoro-4-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)phenyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid has a molecular weight of 635.61 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R)-8-[[2-fluoro-5-[2-fluoro-4-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)phenyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid is sourced from PubChem (CID 118086623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).