4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid

C22H21F3N4O3S — CID 76683634

IUPAC4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cnc(C3(O)CCC(C(=O)O)CC3)s2)c1
InChIInChI=1S/C22H21F3N4O3S/c1-12-8-15(28-18(9-12)29-17-10-14(4-7-26-17)22(23,24)25)16-11-27-20(33-16)21(32)5-2-13(3-6-21)19(30)31/h4,7-11,13,32H,2-3,5-6H2,1H3,(H,30,31)(H,26,28,29)
InChIKeyNCFDLYHCIJGXRE-UHFFFAOYSA-N
MW478.50 g/mol
LogP5.13
Rot. Bonds5

About 4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid

4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 76683634) has the molecular formula C22H21F3N4O3S and a molecular weight of 478.50 g/mol. Its IUPAC name is 4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
PubChem CID76683634
Molecular FormulaC22H21F3N4O3S
Molecular Weight478.50 g/mol
Exact Mass478.13
IUPAC Name4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cnc(C3(O)CCC(C(=O)O)CC3)s2)c1
InChIInChI=1S/C22H21F3N4O3S/c1-12-8-15(28-18(9-12)29-17-10-14(4-7-26-17)22(23,24)25)16-11-27-20(33-16)21(32)5-2-13(3-6-21)19(30)31/h4,7-11,13,32H,2-3,5-6H2,1H3,(H,30,31)(H,26,28,29)
InChIKeyNCFDLYHCIJGXRE-UHFFFAOYSA-N
XLogP5.13
TPSA108.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.50
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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, cis-4-hydroxy-4-(5-{3-methyl-5-[(4-thiophen-2-ylpyrimidin-2-yl)amino]phenyl}-1,3-thiazol-2-yl)cyclohexanecarboxylic acid
CID 67249902
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
(5R)-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyridin-2-yl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-1-carboxylic acid
CID 70977808
(R)-5-hydroxy-5-(5-(4-methyl-6-((4-(trifluoromethyl)pyridin-2-yl)amino)pyridin-2-yl)thiazol-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CID 70977851
5-Hydroxy-5-[5-(4-methyl-6-{[4-(trifluoromethyl)pyridin-2-yl]amino}pyridin-2-yl)-1,3-thiazol-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CID 70977986
(5R)-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyridin-2-yl]-1,3-thiazol-2-yl]-6,7,8,9-tetrahydrobenzo[7]annulene-1-carboxylic acid
CID 70978548

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid (CID 76683634) is 4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cnc(C3(O)CCC(C(=O)O)CC3)s2)c1.
What is the InChIKey of 4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid?
The InChIKey is NCFDLYHCIJGXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O3S/c1-12-8-15(28-18(9-12)29-17-10-14(4-7-26-17)22(23,24)25)16-11-27-20(33-16)21(32)5-2-13(3-6-21)19(30)31/h4,7-11,13,32H,2-3,5-6H2,1H3,(H,30,31)(H,26,28,29).
What are the key properties of 4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid?
4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 478.50 g/mol, XLogP of 5.13, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 76683634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).