3-[[2-fluoro-4-(trifluoromethyl)benzoyl]-propan-2-ylamino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid

C28H20F4N4O3S — CID 24936537

IUPAC3-[[2-fluoro-4-(trifluoromethyl)benzoyl]-propan-2-ylamino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid
SMILESCC(C)N(C(=O)c1ccc(C(F)(F)F)cc1F)c1cc(-c2ccc(-c3cc4ncccn4n3)cc2)sc1C(=O)O
InChIInChI=1S/C28H20F4N4O3S/c1-15(2)36(26(37)19-9-8-18(12-20(19)29)28(30,31)32)22-14-23(40-25(22)27(38)39)17-6-4-16(5-7-17)21-13-24-33-10-3-11-35(24)34-21/h3-15H,1-2H3,(H,38,39)
InChIKeyTWVXRSDVBREEKK-UHFFFAOYSA-N
MW568.55 g/mol
LogP7.04
Rot. Bonds6

About 3-[[2-fluoro-4-(trifluoromethyl)benzoyl]-propan-2-ylamino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid

3-[[2-fluoro-4-(trifluoromethyl)benzoyl]-propan-2-ylamino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid (PubChem CID 24936537) has the molecular formula C28H20F4N4O3S and a molecular weight of 568.55 g/mol. Its IUPAC name is 3-[[2-fluoro-4-(trifluoromethyl)benzoyl]-propan-2-ylamino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2-fluoro-4-(trifluoromethyl)benzoyl]-propan-2-ylamino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid
PubChem CID24936537
Molecular FormulaC28H20F4N4O3S
Molecular Weight568.55 g/mol
Exact Mass568.12
IUPAC Name3-[[2-fluoro-4-(trifluoromethyl)benzoyl]-propan-2-ylamino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid
SMILESCC(C)N(C(=O)c1ccc(C(F)(F)F)cc1F)c1cc(-c2ccc(-c3cc4ncccn4n3)cc2)sc1C(=O)O
InChIInChI=1S/C28H20F4N4O3S/c1-15(2)36(26(37)19-9-8-18(12-20(19)29)28(30,31)32)22-14-23(40-25(22)27(38)39)17-6-4-16(5-7-17)21-13-24-33-10-3-11-35(24)34-21/h3-15H,1-2H3,(H,38,39)
InChIKeyTWVXRSDVBREEKK-UHFFFAOYSA-N
XLogP7.04
TPSA87.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.55
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-fluoro-4-(trifluoromethyl)benzoyl]-propan-2-ylamino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-[[2-fluoro-4-(trifluoromethyl)benzoyl]-propan-2-ylamino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid (CID 24936537) is 3-[[2-fluoro-4-(trifluoromethyl)benzoyl]-propan-2-ylamino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[2-fluoro-4-(trifluoromethyl)benzoyl]-propan-2-ylamino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[2-fluoro-4-(trifluoromethyl)benzoyl]-propan-2-ylamino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid is CC(C)N(C(=O)c1ccc(C(F)(F)F)cc1F)c1cc(-c2ccc(-c3cc4ncccn4n3)cc2)sc1C(=O)O.
What is the InChIKey of 3-[[2-fluoro-4-(trifluoromethyl)benzoyl]-propan-2-ylamino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid?
The InChIKey is TWVXRSDVBREEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F4N4O3S/c1-15(2)36(26(37)19-9-8-18(12-20(19)29)28(30,31)32)22-14-23(40-25(22)27(38)39)17-6-4-16(5-7-17)21-13-24-33-10-3-11-35(24)34-21/h3-15H,1-2H3,(H,38,39).
What are the key properties of 3-[[2-fluoro-4-(trifluoromethyl)benzoyl]-propan-2-ylamino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid?
3-[[2-fluoro-4-(trifluoromethyl)benzoyl]-propan-2-ylamino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid has a molecular weight of 568.55 g/mol, XLogP of 7.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-fluoro-4-(trifluoromethyl)benzoyl]-propan-2-ylamino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 24936537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).