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

C22H22F3N5O3S — CID 86291062

IUPAC4-[1-hydroxy-1-[5-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrazin-2-yl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid
SMILESCC(O)(c1ncc(-c2cncc(Nc3cc(C(F)(F)F)ccn3)n2)s1)C1CCC(C(=O)O)CC1
InChIInChI=1S/C22H22F3N5O3S/c1-21(33,13-4-2-12(3-5-13)19(31)32)20-28-10-16(34-20)15-9-26-11-18(29-15)30-17-8-14(6-7-27-17)22(23,24)25/h6-13,33H,2-5H2,1H3,(H,31,32)(H,27,29,30)
InChIKeyOGUCMSQBSNBBBA-UHFFFAOYSA-N
MW493.51 g/mol
LogP4.86
Rot. Bonds6

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

4-[1-hydroxy-1-[5-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrazin-2-yl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid (PubChem CID 86291062) has the molecular formula C22H22F3N5O3S and a molecular weight of 493.51 g/mol. Its IUPAC name is 4-[1-hydroxy-1-[5-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrazin-2-yl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-hydroxy-1-[5-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrazin-2-yl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid
PubChem CID86291062
Molecular FormulaC22H22F3N5O3S
Molecular Weight493.51 g/mol
Exact Mass493.14
IUPAC Name4-[1-hydroxy-1-[5-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrazin-2-yl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid
SMILESCC(O)(c1ncc(-c2cncc(Nc3cc(C(F)(F)F)ccn3)n2)s1)C1CCC(C(=O)O)CC1
InChIInChI=1S/C22H22F3N5O3S/c1-21(33,13-4-2-12(3-5-13)19(31)32)20-28-10-16(34-20)15-9-26-11-18(29-15)30-17-8-14(6-7-27-17)22(23,24)25/h6-13,33H,2-5H2,1H3,(H,31,32)(H,27,29,30)
InChIKeyOGUCMSQBSNBBBA-UHFFFAOYSA-N
XLogP4.86
TPSA121.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.51
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-1-[5-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrazin-2-yl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[1-hydroxy-1-[5-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrazin-2-yl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid (CID 86291062) is 4-[1-hydroxy-1-[5-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrazin-2-yl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[1-hydroxy-1-[5-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrazin-2-yl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[1-hydroxy-1-[5-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrazin-2-yl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid is CC(O)(c1ncc(-c2cncc(Nc3cc(C(F)(F)F)ccn3)n2)s1)C1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[1-hydroxy-1-[5-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrazin-2-yl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid?
The InChIKey is OGUCMSQBSNBBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O3S/c1-21(33,13-4-2-12(3-5-13)19(31)32)20-28-10-16(34-20)15-9-26-11-18(29-15)30-17-8-14(6-7-27-17)22(23,24)25/h6-13,33H,2-5H2,1H3,(H,31,32)(H,27,29,30).
What are the key properties of 4-[1-hydroxy-1-[5-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrazin-2-yl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid?
4-[1-hydroxy-1-[5-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrazin-2-yl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid has a molecular weight of 493.51 g/mol, XLogP of 4.86, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-1-[5-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrazin-2-yl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 86291062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).