N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylpropanamide

C21H14ClF4N5OS — CID 24601308

IUPACN-[4-chloro-2-(trifluoromethyl)phenyl]-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylpropanamide
SMILESCC(Sc1ncnc2c1cnn2-c1ccc(F)cc1)C(=O)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C21H14ClF4N5OS/c1-11(19(32)30-17-7-2-12(22)8-16(17)21(24,25)26)33-20-15-9-29-31(18(15)27-10-28-20)14-5-3-13(23)4-6-14/h2-11H,1H3,(H,30,32)
InChIKeyOMZGQMCOPIIUPG-UHFFFAOYSA-N
MW495.89 g/mol
LogP5.75
Rot. Bonds5

About N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylpropanamide

N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylpropanamide (PubChem CID 24601308) has the molecular formula C21H14ClF4N5OS and a molecular weight of 495.89 g/mol. Its IUPAC name is N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-[4-chloro-2-(trifluoromethyl)phenyl]-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylpropanamide
PubChem CID24601308
Molecular FormulaC21H14ClF4N5OS
Molecular Weight495.89 g/mol
Exact Mass495.05
IUPAC NameN-[4-chloro-2-(trifluoromethyl)phenyl]-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylpropanamide
SMILESCC(Sc1ncnc2c1cnn2-c1ccc(F)cc1)C(=O)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C21H14ClF4N5OS/c1-11(19(32)30-17-7-2-12(22)8-16(17)21(24,25)26)33-20-15-9-29-31(18(15)27-10-28-20)14-5-3-13(23)4-6-14/h2-11H,1H3,(H,30,32)
InChIKeyOMZGQMCOPIIUPG-UHFFFAOYSA-N
XLogP5.75
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.89
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,4-difluorophenyl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylpropanamide
CID 24601301
N-(3,4-difluorophenyl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylpropanamide
CID 24601306
N-(4-fluorophenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide
CID 18078079
2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(2-methylpropyl)propanamide
CID 24601298
N-(3,5-dichlorophenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide
CID 16507562
methyl (2R)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylpropanoate
CID 7199825
(2R)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(1-methylimidazol-2-yl)sulfanylpropanamide
CID 40665594
N-ethyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide
CID 18199092
N-(4-chlorophenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide
CID 51319780
N-[1-(3-chlorophenyl)ethyl]-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
CID 16603785
(2R)-N-(3-acetylphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide
CID 7300369
N-[(2,4-dimethylphenyl)carbamoyl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide
CID 24651011

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylpropanamide?
The IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylpropanamide (CID 24601308) is N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylpropanamide.
What is the SMILES notation for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylpropanamide?
The canonical SMILES for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylpropanamide is CC(Sc1ncnc2c1cnn2-c1ccc(F)cc1)C(=O)Nc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylpropanamide?
The InChIKey is OMZGQMCOPIIUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF4N5OS/c1-11(19(32)30-17-7-2-12(22)8-16(17)21(24,25)26)33-20-15-9-29-31(18(15)27-10-28-20)14-5-3-13(23)4-6-14/h2-11H,1H3,(H,30,32).
What are the key properties of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylpropanamide?
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylpropanamide has a molecular weight of 495.89 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylpropanamide is sourced from PubChem (CID 24601308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).