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

C23H24F3N5O4S — CID 86291089

IUPAC4-[1-hydroxy-1-[5-[6-methoxy-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid
SMILESCOc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C(C)(O)C3CCC(C(=O)O)CC3)s2)n1
InChIInChI=1S/C23H24F3N5O4S/c1-22(34,13-5-3-12(4-6-13)19(32)33)20-28-11-16(36-20)15-9-14(10-18(30-15)35-2)29-21-27-8-7-17(31-21)23(24,25)26/h7-13,34H,3-6H2,1-2H3,(H,32,33)(H,27,29,30,31)
InChIKeyILKJJLBRZIIMHL-UHFFFAOYSA-N
MW523.54 g/mol
LogP4.86
Rot. Bonds7

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

4-[1-hydroxy-1-[5-[6-methoxy-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid (PubChem CID 86291089) has the molecular formula C23H24F3N5O4S and a molecular weight of 523.54 g/mol. Its IUPAC name is 4-[1-hydroxy-1-[5-[6-methoxy-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-hydroxy-1-[5-[6-methoxy-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid
PubChem CID86291089
Molecular FormulaC23H24F3N5O4S
Molecular Weight523.54 g/mol
Exact Mass523.15
IUPAC Name4-[1-hydroxy-1-[5-[6-methoxy-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid
SMILESCOc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C(C)(O)C3CCC(C(=O)O)CC3)s2)n1
InChIInChI=1S/C23H24F3N5O4S/c1-22(34,13-5-3-12(4-6-13)19(32)33)20-28-11-16(36-20)15-9-14(10-18(30-15)35-2)29-21-27-8-7-17(31-21)23(24,25)26/h7-13,34H,3-6H2,1-2H3,(H,32,33)(H,27,29,30,31)
InChIKeyILKJJLBRZIIMHL-UHFFFAOYSA-N
XLogP4.86
TPSA130.35 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.54
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-1-[5-[6-methoxy-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[1-hydroxy-1-[5-[6-methoxy-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid (CID 86291089) is 4-[1-hydroxy-1-[5-[6-methoxy-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[1-hydroxy-1-[5-[6-methoxy-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[1-hydroxy-1-[5-[6-methoxy-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid is COc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C(C)(O)C3CCC(C(=O)O)CC3)s2)n1.
What is the InChIKey of 4-[1-hydroxy-1-[5-[6-methoxy-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid?
The InChIKey is ILKJJLBRZIIMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O4S/c1-22(34,13-5-3-12(4-6-13)19(32)33)20-28-11-16(36-20)15-9-14(10-18(30-15)35-2)29-21-27-8-7-17(31-21)23(24,25)26/h7-13,34H,3-6H2,1-2H3,(H,32,33)(H,27,29,30,31).
What are the key properties of 4-[1-hydroxy-1-[5-[6-methoxy-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid?
4-[1-hydroxy-1-[5-[6-methoxy-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid has a molecular weight of 523.54 g/mol, XLogP of 4.86, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-1-[5-[6-methoxy-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 86291089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).