(4S)-5,5-dimethyl-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-2-oxabicyclo[2.2.2]octan-3-one

C24H23F3N4O2S — CID 118558080

IUPAC(4S)-5,5-dimethyl-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-2-oxabicyclo[2.2.2]octan-3-one
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cnc(C34CC[C@H](C(=O)O3)C(C)(C)C4)s2)c1
InChIInChI=1S/C24H23F3N4O2S/c1-13-8-16(30-19(9-13)31-18-10-14(5-7-28-18)24(25,26)27)17-11-29-21(34-17)23-6-4-15(20(32)33-23)22(2,3)12-23/h5,7-11,15H,4,6,12H2,1-3H3,(H,28,30,31)/t15-,23?/m1/s1
InChIKeyQOOJOWQIFLXCDE-NKTHEXPSSA-N
MW488.54 g/mol
LogP6.25
Rot. Bonds4

About (4S)-5,5-dimethyl-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-2-oxabicyclo[2.2.2]octan-3-one

(4S)-5,5-dimethyl-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-2-oxabicyclo[2.2.2]octan-3-one (PubChem CID 118558080) has the molecular formula C24H23F3N4O2S and a molecular weight of 488.54 g/mol. Its IUPAC name is (4S)-5,5-dimethyl-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-2-oxabicyclo[2.2.2]octan-3-one.

Molecular Properties

Compound Name(4S)-5,5-dimethyl-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-2-oxabicyclo[2.2.2]octan-3-one
PubChem CID118558080
Molecular FormulaC24H23F3N4O2S
Molecular Weight488.54 g/mol
Exact Mass488.15
IUPAC Name(4S)-5,5-dimethyl-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-2-oxabicyclo[2.2.2]octan-3-one
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cnc(C34CC[C@H](C(=O)O3)C(C)(C)C4)s2)c1
InChIInChI=1S/C24H23F3N4O2S/c1-13-8-16(30-19(9-13)31-18-10-14(5-7-28-18)24(25,26)27)17-11-29-21(34-17)23-6-4-15(20(32)33-23)22(2,3)12-23/h5,7-11,15H,4,6,12H2,1-3H3,(H,28,30,31)/t15-,23?/m1/s1
InChIKeyQOOJOWQIFLXCDE-NKTHEXPSSA-N
XLogP6.25
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.54
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4S)-5,5-dimethyl-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-2-oxabicyclo[2.2.2]octan-3-one with MolForge

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Related Compounds

(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-(3-methyl-5-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}phenyl)-1,3-thiazol-2-yl]cyclohexanecarboxylic acid
CID 53251506
Syk-IN-3
CID 53251189
US8759366, (1S,4R)-4-{5-[3-({4-[(1S)-1-fluoroethyl]pyrimidin-2-yl}amino)-5-methylphenyl]-1,3-thiazol-2-yl}-4-hydroxy-2,2-dimethylcyclohexanecarboxylic acid
CID 53235507
US8759366, (1S,4R)-4-[5-(3-cyclopropyl-5-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}phenyl)-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexanecarboxylic acid
CID 53251188
US8759366, (1S,4R)-4-{5-[3-({4-[(1R)-1-fluoroethyl]pyrimidin-2-yl}amino)-5-methylphenyl]-1,3-thiazol-2-yl}-4-hydroxy-2,2-dimethylcyclohexanecarboxylic acid
CID 53252292
US8759366, (1S,2R,4R)-4-hydroxy-2-methyl-4-[5-(3-methyl-5-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}phenyl)-1,3-thiazol-2-yl]cyclohexanecarboxylic acid and enantiomer
CID 67431249
US9120785, Example 10
CID 70675827
US9120785, Example 14 Step 2
CID 71003719
4-[1-Hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid
CID 71023400
trans-4-{(1S)-1-hydroxy-1-[5-(3-methyl-5-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}phenyl)-1,3-thiazol-2-yl]ethyl}cyclohexanecarboxylic acid
CID 71023405
4-[1-Methoxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid
CID 71468941
cis-(1S,4R)-4-[5-[4-amino-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid
CID 75202369

Frequently Asked Questions

What is the IUPAC name of (4S)-5,5-dimethyl-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-2-oxabicyclo[2.2.2]octan-3-one?
The IUPAC name of (4S)-5,5-dimethyl-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-2-oxabicyclo[2.2.2]octan-3-one (CID 118558080) is (4S)-5,5-dimethyl-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-2-oxabicyclo[2.2.2]octan-3-one.
What is the SMILES notation for (4S)-5,5-dimethyl-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-2-oxabicyclo[2.2.2]octan-3-one?
The canonical SMILES for (4S)-5,5-dimethyl-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-2-oxabicyclo[2.2.2]octan-3-one is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cnc(C34CC[C@H](C(=O)O3)C(C)(C)C4)s2)c1.
What is the InChIKey of (4S)-5,5-dimethyl-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-2-oxabicyclo[2.2.2]octan-3-one?
The InChIKey is QOOJOWQIFLXCDE-NKTHEXPSSA-N. The full InChI is InChI=1S/C24H23F3N4O2S/c1-13-8-16(30-19(9-13)31-18-10-14(5-7-28-18)24(25,26)27)17-11-29-21(34-17)23-6-4-15(20(32)33-23)22(2,3)12-23/h5,7-11,15H,4,6,12H2,1-3H3,(H,28,30,31)/t15-,23?/m1/s1.
What are the key properties of (4S)-5,5-dimethyl-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-2-oxabicyclo[2.2.2]octan-3-one?
(4S)-5,5-dimethyl-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-2-oxabicyclo[2.2.2]octan-3-one has a molecular weight of 488.54 g/mol, XLogP of 6.25, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5,5-dimethyl-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-2-oxabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 118558080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).