2-methylpropyl (2S,3S,4R)-8-[[2-fluoro-5-[2-methyl-6-(3-methylsulfonylcyclobutyl)oxy-3-pyridinyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate

C33H34F4N2O6S — CID 144844641

About 2-methylpropyl (2S,3S,4R)-8-[[2-fluoro-5-[2-methyl-6-(3-methylsulfonylcyclobutyl)oxy-3-pyridinyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate

2-methylpropyl (2S,3S,4R)-8-[[2-fluoro-5-[2-methyl-6-(3-methylsulfonylcyclobutyl)oxy-3-pyridinyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate (PubChem CID 144844641) has the molecular formula C33H34F4N2O6S and a molecular weight of 662.70 g/mol. Its IUPAC name is 2-methylpropyl (2S,3S,4R)-8-[[2-fluoro-5-[2-methyl-6-(3-methylsulfonylcyclobutyl)oxy-3-pyridinyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl (2S,3S,4R)-8-[[2-fluoro-5-[2-methyl-6-(3-methylsulfonylcyclobutyl)oxy-3-pyridinyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate
• PubChem CID: 144844641
• Molecular Formula: C33H34F4N2O6S
• Molecular Weight: 662.70 g/mol
• Exact Mass: 662.21
• IUPAC Name: 2-methylpropyl (2S,3S,4R)-8-[[2-fluoro-5-[2-methyl-6-(3-methylsulfonylcyclobutyl)oxy-3-pyridinyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate
• SMILES: Cc1nc(OC2CC(S(C)(=O)=O)C2)ccc1-c1cc(COc2cc3c(cn2)[C@H]2[C@@H](C3)[C@@H]2C(=O)OCC(C)C)c(F)cc1C(F)(F)F
• InChI: InChI=1S/C33H34F4N2O6S/c1-16(2)14-44-32(40)31-24-7-18-9-29(38-13-25(18)30(24)31)43-15-19-8-23(26(12-27(19)34)33(35,36)37)22-5-6-28(39-17(22)3)45-20-10-21(11-20)46(4,41)42/h5-6,8-9,12-13,16,20-21,24,30-31H,7,10-11,14-15H2,1-4H3/t20?,21?,24-,30-,31+/m1/s1
• InChIKey: WIKKSYZWZOJPOW-BLPZZGHISA-N
• XLogP: 6.23
• TPSA: 104.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.70
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (2S,3S,4R)-8-[[2-fluoro-5-[2-methyl-6-(3-methylsulfonylcyclobutyl)oxy-3-pyridinyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate?

The IUPAC name of 2-methylpropyl (2S,3S,4R)-8-[[2-fluoro-5-[2-methyl-6-(3-methylsulfonylcyclobutyl)oxy-3-pyridinyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate (CID 144844641) is 2-methylpropyl (2S,3S,4R)-8-[[2-fluoro-5-[2-methyl-6-(3-methylsulfonylcyclobutyl)oxy-3-pyridinyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate.

What is the SMILES notation for 2-methylpropyl (2S,3S,4R)-8-[[2-fluoro-5-[2-methyl-6-(3-methylsulfonylcyclobutyl)oxy-3-pyridinyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate?

The canonical SMILES for 2-methylpropyl (2S,3S,4R)-8-[[2-fluoro-5-[2-methyl-6-(3-methylsulfonylcyclobutyl)oxy-3-pyridinyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate is Cc1nc(OC2CC(S(C)(=O)=O)C2)ccc1-c1cc(COc2cc3c(cn2)[C@H]2[C@@H](C3)[C@@H]2C(=O)OCC(C)C)c(F)cc1C(F)(F)F.

What is the InChIKey of 2-methylpropyl (2S,3S,4R)-8-[[2-fluoro-5-[2-methyl-6-(3-methylsulfonylcyclobutyl)oxy-3-pyridinyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate?

The InChIKey is WIKKSYZWZOJPOW-BLPZZGHISA-N. The full InChI is InChI=1S/C33H34F4N2O6S/c1-16(2)14-44-32(40)31-24-7-18-9-29(38-13-25(18)30(24)31)43-15-19-8-23(26(12-27(19)34)33(35,36)37)22-5-6-28(39-17(22)3)45-20-10-21(11-20)46(4,41)42/h5-6,8-9,12-13,16,20-21,24,30-31H,7,10-11,14-15H2,1-4H3/t20?,21?,24-,30-,31+/m1/s1.

What are the key properties of 2-methylpropyl (2S,3S,4R)-8-[[2-fluoro-5-[2-methyl-6-(3-methylsulfonylcyclobutyl)oxy-3-pyridinyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate?

2-methylpropyl (2S,3S,4R)-8-[[2-fluoro-5-[2-methyl-6-(3-methylsulfonylcyclobutyl)oxy-3-pyridinyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate has a molecular weight of 662.70 g/mol, XLogP of 6.23, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl (2S,3S,4R)-8-[[2-fluoro-5-[2-methyl-6-(3-methylsulfonylcyclobutyl)oxy-3-pyridinyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate is sourced from PubChem (CID 144844641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).