cis-methyl (1R,4S)-4-hydroxy-2,2-dimethyl-4-[5-[6-methyl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate

C24H26F3N5O3S — CID 140704317

IUPACcis-methyl (1R,4S)-4-hydroxy-2,2-dimethyl-4-[5-[6-methyl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@](O)(c2ncc(-c3cc(Nc4nccc(C(F)(F)F)n4)cc(C)n3)s2)CC1(C)C
InChIInChI=1S/C24H26F3N5O3S/c1-13-9-14(31-21-28-8-6-18(32-21)24(25,26)27)10-16(30-13)17-11-29-20(36-17)23(34)7-5-15(19(33)35-4)22(2,3)12-23/h6,8-11,15,34H,5,7,12H2,1-4H3,(H,28,30,31,32)/t15-,23-/m0/s1
InChIKeyAUUXONIFGWHQFG-WNSKOXEYSA-N
MW521.57 g/mol
LogP5.25
Rot. Bonds5

About cis-methyl (1R,4S)-4-hydroxy-2,2-dimethyl-4-[5-[6-methyl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate

cis-methyl (1R,4S)-4-hydroxy-2,2-dimethyl-4-[5-[6-methyl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate (PubChem CID 140704317) has the molecular formula C24H26F3N5O3S and a molecular weight of 521.57 g/mol. Its IUPAC name is cis-methyl (1R,4S)-4-hydroxy-2,2-dimethyl-4-[5-[6-methyl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,4S)-4-hydroxy-2,2-dimethyl-4-[5-[6-methyl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate
PubChem CID140704317
Molecular FormulaC24H26F3N5O3S
Molecular Weight521.57 g/mol
Exact Mass521.17
IUPAC Namecis-methyl (1R,4S)-4-hydroxy-2,2-dimethyl-4-[5-[6-methyl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@](O)(c2ncc(-c3cc(Nc4nccc(C(F)(F)F)n4)cc(C)n3)s2)CC1(C)C
InChIInChI=1S/C24H26F3N5O3S/c1-13-9-14(31-21-28-8-6-18(32-21)24(25,26)27)10-16(30-13)17-11-29-20(36-17)23(34)7-5-15(19(33)35-4)22(2,3)12-23/h6,8-11,15,34H,5,7,12H2,1-4H3,(H,28,30,31,32)/t15-,23-/m0/s1
InChIKeyAUUXONIFGWHQFG-WNSKOXEYSA-N
XLogP5.25
TPSA110.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.57
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze cis-methyl (1R,4S)-4-hydroxy-2,2-dimethyl-4-[5-[6-methyl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cis-methyl (1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[6-methyl-4-[(4-propan-2-yloxypyrimidin-2-yl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate
CID 140704310
cis-methyl (1R,4S)-4-hydroxy-2,2-dimethyl-4-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate
CID 67430714
1-[5-[6-methyl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclobutan-1-ol
CID 86291363
trans-(1S,4S)-4-hydroxy-2,2-dimethyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
CID 53251508
cis-(1R,4S)-4-hydroxy-4-[5-[3-methoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid
CID 118898496
cis-(1S,4R)-4-hydroxy-4-[5-[3-(methoxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid
CID 67248417
4-[5-[3-(difluoromethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid
CID 67262105
cis-(1R,4S)-4-[5-[3-fluoro-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid
CID 67430539
cis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
CID 67430956
cis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[3-(3-methylthiophen-2-yl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
CID 118898477
cis-(1S,4R)-4-[5-[3-cyclopropyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid
CID 53251188
cis-(1S,4R)-4-[5-[3-(2-fluoro-5-methylphenyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid
CID 118898512

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,4S)-4-hydroxy-2,2-dimethyl-4-[5-[6-methyl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate?
The IUPAC name of cis-methyl (1R,4S)-4-hydroxy-2,2-dimethyl-4-[5-[6-methyl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate (CID 140704317) is cis-methyl (1R,4S)-4-hydroxy-2,2-dimethyl-4-[5-[6-methyl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,4S)-4-hydroxy-2,2-dimethyl-4-[5-[6-methyl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,4S)-4-hydroxy-2,2-dimethyl-4-[5-[6-methyl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate is COC(=O)[C@@H]1CC[C@@](O)(c2ncc(-c3cc(Nc4nccc(C(F)(F)F)n4)cc(C)n3)s2)CC1(C)C.
What is the InChIKey of cis-methyl (1R,4S)-4-hydroxy-2,2-dimethyl-4-[5-[6-methyl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate?
The InChIKey is AUUXONIFGWHQFG-WNSKOXEYSA-N. The full InChI is InChI=1S/C24H26F3N5O3S/c1-13-9-14(31-21-28-8-6-18(32-21)24(25,26)27)10-16(30-13)17-11-29-20(36-17)23(34)7-5-15(19(33)35-4)22(2,3)12-23/h6,8-11,15,34H,5,7,12H2,1-4H3,(H,28,30,31,32)/t15-,23-/m0/s1.
What are the key properties of cis-methyl (1R,4S)-4-hydroxy-2,2-dimethyl-4-[5-[6-methyl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate?
cis-methyl (1R,4S)-4-hydroxy-2,2-dimethyl-4-[5-[6-methyl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate has a molecular weight of 521.57 g/mol, XLogP of 5.25, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,4S)-4-hydroxy-2,2-dimethyl-4-[5-[6-methyl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 140704317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).