(1S,10S)-5-[[2-fluoro-5-[2-methyl-6-(3-methylsulfonylcyclobutyl)oxy-3-pyridinyl]-4-(trifluoromethyl)phenyl]methoxy]-4-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-10-carboxylic acid

C30H28F4N2O6S — CID 146813317

IUPAC(1S,10S)-5-[[2-fluoro-5-[2-methyl-6-(3-methylsulfonylcyclobutyl)oxy-3-pyridinyl]-4-(trifluoromethyl)phenyl]methoxy]-4-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-10-carboxylic acid
SMILESCc1nc(OC2CC(S(C)(=O)=O)C2)ccc1-c1cc(COc2cc3c(cn2)[C@H]2CC3C[C@@H]2C(=O)O)c(F)cc1C(F)(F)F
InChIInChI=1S/C30H28F4N2O6S/c1-14-19(3-4-27(36-14)42-17-8-18(9-17)43(2,39)40)22-7-16(26(31)11-25(22)30(32,33)34)13-41-28-10-20-15-5-21(24(20)12-35-28)23(6-15)29(37)38/h3-4,7,10-12,15,17-18,21,23H,5-6,8-9,13H2,1-2H3,(H,37,38)/t15?,17?,18?,21-,23-/m0/s1
InChIKeySAOVJLRMIYEGKY-LVCAFELDSA-N
MW620.62 g/mol
LogP5.82
Rot. Bonds8

About (1S,10S)-5-[[2-fluoro-5-[2-methyl-6-(3-methylsulfonylcyclobutyl)oxy-3-pyridinyl]-4-(trifluoromethyl)phenyl]methoxy]-4-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-10-carboxylic acid

(1S,10S)-5-[[2-fluoro-5-[2-methyl-6-(3-methylsulfonylcyclobutyl)oxy-3-pyridinyl]-4-(trifluoromethyl)phenyl]methoxy]-4-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-10-carboxylic acid (PubChem CID 146813317) has the molecular formula C30H28F4N2O6S and a molecular weight of 620.62 g/mol. Its IUPAC name is (1S,10S)-5-[[2-fluoro-5-[2-methyl-6-(3-methylsulfonylcyclobutyl)oxy-3-pyridinyl]-4-(trifluoromethyl)phenyl]methoxy]-4-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-10-carboxylic acid.

Molecular Properties

Compound Name(1S,10S)-5-[[2-fluoro-5-[2-methyl-6-(3-methylsulfonylcyclobutyl)oxy-3-pyridinyl]-4-(trifluoromethyl)phenyl]methoxy]-4-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-10-carboxylic acid
PubChem CID146813317
Molecular FormulaC30H28F4N2O6S
Molecular Weight620.62 g/mol
Exact Mass620.16
IUPAC Name(1S,10S)-5-[[2-fluoro-5-[2-methyl-6-(3-methylsulfonylcyclobutyl)oxy-3-pyridinyl]-4-(trifluoromethyl)phenyl]methoxy]-4-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-10-carboxylic acid
SMILESCc1nc(OC2CC(S(C)(=O)=O)C2)ccc1-c1cc(COc2cc3c(cn2)[C@H]2CC3C[C@@H]2C(=O)O)c(F)cc1C(F)(F)F
InChIInChI=1S/C30H28F4N2O6S/c1-14-19(3-4-27(36-14)42-17-8-18(9-17)43(2,39)40)22-7-16(26(31)11-25(22)30(32,33)34)13-41-28-10-20-15-5-21(24(20)12-35-28)23(6-15)29(37)38/h3-4,7,10-12,15,17-18,21,23H,5-6,8-9,13H2,1-2H3,(H,37,38)/t15?,17?,18?,21-,23-/m0/s1
InChIKeySAOVJLRMIYEGKY-LVCAFELDSA-N
XLogP5.82
TPSA115.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.62
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S,10S)-5-[[2-fluoro-5-[2-methyl-6-(3-methylsulfonylcyclobutyl)oxy-3-pyridinyl]-4-(trifluoromethyl)phenyl]methoxy]-4-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-10-carboxylic acid with MolForge

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Related Compounds

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
(2S,3S,4R)-8-[[2-fluoro-5-[2-methyl-6-(3-methylsulfinyloxycyclobutyl)oxy-3-pyridinyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 163469939
(2S,3S,4R)-8-[[2-fluoro-5-[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 91669176
8-[[2-fluoro-5-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene
CID 144825588
4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorophenol
CID 139354929
1-[(2S,3S,4R)-8-[[5-[2,6-dimethyl-4-(3-methylsulfonylcyclobutyl)oxyphenyl]-2,4-difluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone
CID 159229328
(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
1-[4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorophenyl]-4-methylpiperidin-4-ol;formic acid
CID 144844597
1-[4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorophenyl]-4-methylpiperidin-4-ol;ethane;formic acid
CID 144844548
(2S,3S,4R)-8-[[2-fluoro-5-[4-(3-methylsulfonylpropoxy)-2-(trifluoromethyl)phenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 73051870
4-[4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorophenoxy]-2-methylbutan-2-ol;formic acid
CID 144825583
(3S)-8-[[2-fluoro-5-[6-(3-methylsulfonylpropoxy)-4-(trifluoromethyl)-3-pyridinyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 155149069

Frequently Asked Questions

What is the IUPAC name of (1S,10S)-5-[[2-fluoro-5-[2-methyl-6-(3-methylsulfonylcyclobutyl)oxy-3-pyridinyl]-4-(trifluoromethyl)phenyl]methoxy]-4-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-10-carboxylic acid?
The IUPAC name of (1S,10S)-5-[[2-fluoro-5-[2-methyl-6-(3-methylsulfonylcyclobutyl)oxy-3-pyridinyl]-4-(trifluoromethyl)phenyl]methoxy]-4-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-10-carboxylic acid (CID 146813317) is (1S,10S)-5-[[2-fluoro-5-[2-methyl-6-(3-methylsulfonylcyclobutyl)oxy-3-pyridinyl]-4-(trifluoromethyl)phenyl]methoxy]-4-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-10-carboxylic acid.
What is the SMILES notation for (1S,10S)-5-[[2-fluoro-5-[2-methyl-6-(3-methylsulfonylcyclobutyl)oxy-3-pyridinyl]-4-(trifluoromethyl)phenyl]methoxy]-4-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-10-carboxylic acid?
The canonical SMILES for (1S,10S)-5-[[2-fluoro-5-[2-methyl-6-(3-methylsulfonylcyclobutyl)oxy-3-pyridinyl]-4-(trifluoromethyl)phenyl]methoxy]-4-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-10-carboxylic acid is Cc1nc(OC2CC(S(C)(=O)=O)C2)ccc1-c1cc(COc2cc3c(cn2)[C@H]2CC3C[C@@H]2C(=O)O)c(F)cc1C(F)(F)F.
What is the InChIKey of (1S,10S)-5-[[2-fluoro-5-[2-methyl-6-(3-methylsulfonylcyclobutyl)oxy-3-pyridinyl]-4-(trifluoromethyl)phenyl]methoxy]-4-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-10-carboxylic acid?
The InChIKey is SAOVJLRMIYEGKY-LVCAFELDSA-N. The full InChI is InChI=1S/C30H28F4N2O6S/c1-14-19(3-4-27(36-14)42-17-8-18(9-17)43(2,39)40)22-7-16(26(31)11-25(22)30(32,33)34)13-41-28-10-20-15-5-21(24(20)12-35-28)23(6-15)29(37)38/h3-4,7,10-12,15,17-18,21,23H,5-6,8-9,13H2,1-2H3,(H,37,38)/t15?,17?,18?,21-,23-/m0/s1.
What are the key properties of (1S,10S)-5-[[2-fluoro-5-[2-methyl-6-(3-methylsulfonylcyclobutyl)oxy-3-pyridinyl]-4-(trifluoromethyl)phenyl]methoxy]-4-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-10-carboxylic acid?
(1S,10S)-5-[[2-fluoro-5-[2-methyl-6-(3-methylsulfonylcyclobutyl)oxy-3-pyridinyl]-4-(trifluoromethyl)phenyl]methoxy]-4-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-10-carboxylic acid has a molecular weight of 620.62 g/mol, XLogP of 5.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10S)-5-[[2-fluoro-5-[2-methyl-6-(3-methylsulfonylcyclobutyl)oxy-3-pyridinyl]-4-(trifluoromethyl)phenyl]methoxy]-4-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-10-carboxylic acid is sourced from PubChem (CID 146813317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).