3-[2,2-difluoroethyl-(4-methylcyclohexanecarbonyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid

C27H26F2N4O3S — CID 25160214

IUPAC3-[2,2-difluoroethyl-(4-methylcyclohexanecarbonyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(CC(F)F)c2cc(-c3ccc(-c4cc5ncccn5n4)cc3)sc2C(=O)O)CC1
InChIInChI=1S/C27H26F2N4O3S/c1-16-3-5-19(6-4-16)26(34)32(15-23(28)29)21-14-22(37-25(21)27(35)36)18-9-7-17(8-10-18)20-13-24-30-11-2-12-33(24)31-20/h2,7-14,16,19,23H,3-6,15H2,1H3,(H,35,36)
InChIKeyWUHPHVMTSWALLO-UHFFFAOYSA-N
MW524.59 g/mol
LogP6.25
Rot. Bonds7

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

3-[2,2-difluoroethyl-(4-methylcyclohexanecarbonyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid (PubChem CID 25160214) has the molecular formula C27H26F2N4O3S and a molecular weight of 524.59 g/mol. Its IUPAC name is 3-[2,2-difluoroethyl-(4-methylcyclohexanecarbonyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[2,2-difluoroethyl-(4-methylcyclohexanecarbonyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid
PubChem CID25160214
Molecular FormulaC27H26F2N4O3S
Molecular Weight524.59 g/mol
Exact Mass524.17
IUPAC Name3-[2,2-difluoroethyl-(4-methylcyclohexanecarbonyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(CC(F)F)c2cc(-c3ccc(-c4cc5ncccn5n4)cc3)sc2C(=O)O)CC1
InChIInChI=1S/C27H26F2N4O3S/c1-16-3-5-19(6-4-16)26(34)32(15-23(28)29)21-14-22(37-25(21)27(35)36)18-9-7-17(8-10-18)20-13-24-30-11-2-12-33(24)31-20/h2,7-14,16,19,23H,3-6,15H2,1H3,(H,35,36)
InChIKeyWUHPHVMTSWALLO-UHFFFAOYSA-N
XLogP6.25
TPSA87.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.59
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2,2-difluoroethyl-(4-methylcyclohexanecarbonyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-[2,2-difluoroethyl-(4-methylcyclohexanecarbonyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid (CID 25160214) is 3-[2,2-difluoroethyl-(4-methylcyclohexanecarbonyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[2,2-difluoroethyl-(4-methylcyclohexanecarbonyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-[2,2-difluoroethyl-(4-methylcyclohexanecarbonyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid is CC1CCC(C(=O)N(CC(F)F)c2cc(-c3ccc(-c4cc5ncccn5n4)cc3)sc2C(=O)O)CC1.
What is the InChIKey of 3-[2,2-difluoroethyl-(4-methylcyclohexanecarbonyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid?
The InChIKey is WUHPHVMTSWALLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N4O3S/c1-16-3-5-19(6-4-16)26(34)32(15-23(28)29)21-14-22(37-25(21)27(35)36)18-9-7-17(8-10-18)20-13-24-30-11-2-12-33(24)31-20/h2,7-14,16,19,23H,3-6,15H2,1H3,(H,35,36).
What are the key properties of 3-[2,2-difluoroethyl-(4-methylcyclohexanecarbonyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid?
3-[2,2-difluoroethyl-(4-methylcyclohexanecarbonyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid has a molecular weight of 524.59 g/mol, XLogP of 6.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-difluoroethyl-(4-methylcyclohexanecarbonyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 25160214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).