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

C30H29F3N4O4S — CID 24945193

IUPAC3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid
SMILESO=C(O)c1sc(-c2ccc(-c3cc4ncccn4n3)cc2)cc1N(C(=O)C1CCC(C(F)(F)F)CC1)C1CCOCC1
InChIInChI=1S/C30H29F3N4O4S/c31-30(32,33)21-8-6-20(7-9-21)28(38)37(22-10-14-41-15-11-22)24-17-25(42-27(24)29(39)40)19-4-2-18(3-5-19)23-16-26-34-12-1-13-36(26)35-23/h1-5,12-13,16-17,20-22H,6-11,14-15H2,(H,39,40)
InChIKeyIKVAICAXVREMIR-UHFFFAOYSA-N
MW598.65 g/mol
LogP6.70
Rot. Bonds6

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

3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid (PubChem CID 24945193) has the molecular formula C30H29F3N4O4S and a molecular weight of 598.65 g/mol. Its IUPAC name is 3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid
PubChem CID24945193
Molecular FormulaC30H29F3N4O4S
Molecular Weight598.65 g/mol
Exact Mass598.19
IUPAC Name3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid
SMILESO=C(O)c1sc(-c2ccc(-c3cc4ncccn4n3)cc2)cc1N(C(=O)C1CCC(C(F)(F)F)CC1)C1CCOCC1
InChIInChI=1S/C30H29F3N4O4S/c31-30(32,33)21-8-6-20(7-9-21)28(38)37(22-10-14-41-15-11-22)24-17-25(42-27(24)29(39)40)19-4-2-18(3-5-19)23-16-26-34-12-1-13-36(26)35-23/h1-5,12-13,16-17,20-22H,6-11,14-15H2,(H,39,40)
InChIKeyIKVAICAXVREMIR-UHFFFAOYSA-N
XLogP6.70
TPSA97.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.65
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid (CID 24945193) is 3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid is O=C(O)c1sc(-c2ccc(-c3cc4ncccn4n3)cc2)cc1N(C(=O)C1CCC(C(F)(F)F)CC1)C1CCOCC1.
What is the InChIKey of 3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid?
The InChIKey is IKVAICAXVREMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N4O4S/c31-30(32,33)21-8-6-20(7-9-21)28(38)37(22-10-14-41-15-11-22)24-17-25(42-27(24)29(39)40)19-4-2-18(3-5-19)23-16-26-34-12-1-13-36(26)35-23/h1-5,12-13,16-17,20-22H,6-11,14-15H2,(H,39,40).
What are the key properties of 3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid?
3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid has a molecular weight of 598.65 g/mol, XLogP of 6.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 24945193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).