3-[2-methoxyethyl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid

C28H27F3N4O4S — CID 24945190

IUPAC3-[2-methoxyethyl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid
SMILESCOCCN(C(=O)C1CCC(C(F)(F)F)CC1)c1cc(-c2ccc(-c3cc4ncccn4n3)cc2)sc1C(=O)O
InChIInChI=1S/C28H27F3N4O4S/c1-39-14-13-34(26(36)19-7-9-20(10-8-19)28(29,30)31)22-16-23(40-25(22)27(37)38)18-5-3-17(4-6-18)21-15-24-32-11-2-12-35(24)33-21/h2-6,11-12,15-16,19-20H,7-10,13-14H2,1H3,(H,37,38)
InChIKeyRUHZSTHMGWXUGU-UHFFFAOYSA-N
MW572.61 g/mol
LogP6.17
Rot. Bonds8

About 3-[2-methoxyethyl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid

3-[2-methoxyethyl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid (PubChem CID 24945190) has the molecular formula C28H27F3N4O4S and a molecular weight of 572.61 g/mol. Its IUPAC name is 3-[2-methoxyethyl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-methoxyethyl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid
PubChem CID24945190
Molecular FormulaC28H27F3N4O4S
Molecular Weight572.61 g/mol
Exact Mass572.17
IUPAC Name3-[2-methoxyethyl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid
SMILESCOCCN(C(=O)C1CCC(C(F)(F)F)CC1)c1cc(-c2ccc(-c3cc4ncccn4n3)cc2)sc1C(=O)O
InChIInChI=1S/C28H27F3N4O4S/c1-39-14-13-34(26(36)19-7-9-20(10-8-19)28(29,30)31)22-16-23(40-25(22)27(37)38)18-5-3-17(4-6-18)21-15-24-32-11-2-12-35(24)33-21/h2-6,11-12,15-16,19-20H,7-10,13-14H2,1H3,(H,37,38)
InChIKeyRUHZSTHMGWXUGU-UHFFFAOYSA-N
XLogP6.17
TPSA97.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.61
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methoxyethyl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-[2-methoxyethyl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid (CID 24945190) is 3-[2-methoxyethyl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[2-methoxyethyl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-[2-methoxyethyl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid is COCCN(C(=O)C1CCC(C(F)(F)F)CC1)c1cc(-c2ccc(-c3cc4ncccn4n3)cc2)sc1C(=O)O.
What is the InChIKey of 3-[2-methoxyethyl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid?
The InChIKey is RUHZSTHMGWXUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O4S/c1-39-14-13-34(26(36)19-7-9-20(10-8-19)28(29,30)31)22-16-23(40-25(22)27(37)38)18-5-3-17(4-6-18)21-15-24-32-11-2-12-35(24)33-21/h2-6,11-12,15-16,19-20H,7-10,13-14H2,1H3,(H,37,38).
What are the key properties of 3-[2-methoxyethyl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid?
3-[2-methoxyethyl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid has a molecular weight of 572.61 g/mol, XLogP of 6.17, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methoxyethyl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 24945190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).