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

C25H24F2N4O3S2 — CID 25160078

IUPAC3-[2,2-difluoroethyl-(4-methylcyclohexanecarbonyl)amino]-5-(5-pyrazolo[1,5-a]pyrimidin-2-ylthiophen-2-yl)thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(CC(F)F)c2cc(-c3ccc(-c4cc5ncccn5n4)s3)sc2C(=O)O)CC1
InChIInChI=1S/C25H24F2N4O3S2/c1-14-3-5-15(6-4-14)24(32)30(13-21(26)27)17-12-20(36-23(17)25(33)34)19-8-7-18(35-19)16-11-22-28-9-2-10-31(22)29-16/h2,7-12,14-15,21H,3-6,13H2,1H3,(H,33,34)
InChIKeyHEAXKYFLWFFFGG-UHFFFAOYSA-N
MW530.62 g/mol
LogP6.31
Rot. Bonds7

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

3-[2,2-difluoroethyl-(4-methylcyclohexanecarbonyl)amino]-5-(5-pyrazolo[1,5-a]pyrimidin-2-ylthiophen-2-yl)thiophene-2-carboxylic acid (PubChem CID 25160078) has the molecular formula C25H24F2N4O3S2 and a molecular weight of 530.62 g/mol. Its IUPAC name is 3-[2,2-difluoroethyl-(4-methylcyclohexanecarbonyl)amino]-5-(5-pyrazolo[1,5-a]pyrimidin-2-ylthiophen-2-yl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[2,2-difluoroethyl-(4-methylcyclohexanecarbonyl)amino]-5-(5-pyrazolo[1,5-a]pyrimidin-2-ylthiophen-2-yl)thiophene-2-carboxylic acid
PubChem CID25160078
Molecular FormulaC25H24F2N4O3S2
Molecular Weight530.62 g/mol
Exact Mass530.13
IUPAC Name3-[2,2-difluoroethyl-(4-methylcyclohexanecarbonyl)amino]-5-(5-pyrazolo[1,5-a]pyrimidin-2-ylthiophen-2-yl)thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(CC(F)F)c2cc(-c3ccc(-c4cc5ncccn5n4)s3)sc2C(=O)O)CC1
InChIInChI=1S/C25H24F2N4O3S2/c1-14-3-5-15(6-4-14)24(32)30(13-21(26)27)17-12-20(36-23(17)25(33)34)19-8-7-18(35-19)16-11-22-28-9-2-10-31(22)29-16/h2,7-12,14-15,21H,3-6,13H2,1H3,(H,33,34)
InChIKeyHEAXKYFLWFFFGG-UHFFFAOYSA-N
XLogP6.31
TPSA87.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.62
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[2,2-difluoroethyl-(4-methylcyclohexanecarbonyl)amino]-5-(5-pyrazolo[1,5-a]pyrimidin-2-ylthiophen-2-yl)thiophene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2,2-difluoroethyl-(4-methylcyclohexanecarbonyl)amino]-5-(5-pyrazolo[1,5-a]pyrimidin-2-ylthiophen-2-yl)thiophene-2-carboxylic acid?
The IUPAC name of 3-[2,2-difluoroethyl-(4-methylcyclohexanecarbonyl)amino]-5-(5-pyrazolo[1,5-a]pyrimidin-2-ylthiophen-2-yl)thiophene-2-carboxylic acid (CID 25160078) is 3-[2,2-difluoroethyl-(4-methylcyclohexanecarbonyl)amino]-5-(5-pyrazolo[1,5-a]pyrimidin-2-ylthiophen-2-yl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[2,2-difluoroethyl-(4-methylcyclohexanecarbonyl)amino]-5-(5-pyrazolo[1,5-a]pyrimidin-2-ylthiophen-2-yl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-[2,2-difluoroethyl-(4-methylcyclohexanecarbonyl)amino]-5-(5-pyrazolo[1,5-a]pyrimidin-2-ylthiophen-2-yl)thiophene-2-carboxylic acid is CC1CCC(C(=O)N(CC(F)F)c2cc(-c3ccc(-c4cc5ncccn5n4)s3)sc2C(=O)O)CC1.
What is the InChIKey of 3-[2,2-difluoroethyl-(4-methylcyclohexanecarbonyl)amino]-5-(5-pyrazolo[1,5-a]pyrimidin-2-ylthiophen-2-yl)thiophene-2-carboxylic acid?
The InChIKey is HEAXKYFLWFFFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N4O3S2/c1-14-3-5-15(6-4-14)24(32)30(13-21(26)27)17-12-20(36-23(17)25(33)34)19-8-7-18(35-19)16-11-22-28-9-2-10-31(22)29-16/h2,7-12,14-15,21H,3-6,13H2,1H3,(H,33,34).
What are the key properties of 3-[2,2-difluoroethyl-(4-methylcyclohexanecarbonyl)amino]-5-(5-pyrazolo[1,5-a]pyrimidin-2-ylthiophen-2-yl)thiophene-2-carboxylic acid?
3-[2,2-difluoroethyl-(4-methylcyclohexanecarbonyl)amino]-5-(5-pyrazolo[1,5-a]pyrimidin-2-ylthiophen-2-yl)thiophene-2-carboxylic acid has a molecular weight of 530.62 g/mol, XLogP of 6.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-difluoroethyl-(4-methylcyclohexanecarbonyl)amino]-5-(5-pyrazolo[1,5-a]pyrimidin-2-ylthiophen-2-yl)thiophene-2-carboxylic acid is sourced from PubChem (CID 25160078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).