N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide

C21H23F3N6OS — CID 16902903

IUPACN-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide
SMILESCCSc1nc(N2CCCC2)c2cnn(CCNC(=O)c3cccc(C(F)(F)F)c3)c2n1
InChIInChI=1S/C21H23F3N6OS/c1-2-32-20-27-17(29-9-3-4-10-29)16-13-26-30(18(16)28-20)11-8-25-19(31)14-6-5-7-15(12-14)21(22,23)24/h5-7,12-13H,2-4,8-11H2,1H3,(H,25,31)
InChIKeyRJWCBVOKHLXYQP-UHFFFAOYSA-N
MW464.52 g/mol
LogP3.99
Rot. Bonds7

About N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide

N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide (PubChem CID 16902903) has the molecular formula C21H23F3N6OS and a molecular weight of 464.52 g/mol. Its IUPAC name is N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide
PubChem CID16902903
Molecular FormulaC21H23F3N6OS
Molecular Weight464.52 g/mol
Exact Mass464.16
IUPAC NameN-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide
SMILESCCSc1nc(N2CCCC2)c2cnn(CCNC(=O)c3cccc(C(F)(F)F)c3)c2n1
InChIInChI=1S/C21H23F3N6OS/c1-2-32-20-27-17(29-9-3-4-10-29)16-13-26-30(18(16)28-20)11-8-25-19(31)14-6-5-7-15(12-14)21(22,23)24/h5-7,12-13H,2-4,8-11H2,1H3,(H,25,31)
InChIKeyRJWCBVOKHLXYQP-UHFFFAOYSA-N
XLogP3.99
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(6-ethylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide
CID 16902755
N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-4-fluorobenzamide
CID 16902879
3-bromo-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16901702
4-ethoxy-N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16902866
3-nitro-N-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16904071
4-ethoxy-N-[2-(6-ethylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16902718
3,4-difluoro-N-[2-(4-piperidin-1-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16903919
N-[2-(6-ethylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-naphthalen-1-ylacetamide
CID 16902791
N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-4-(trifluoromethyl)benzamide
CID 16905106
2,6-difluoro-N-[2-(4-piperidin-1-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16903918
N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]butanamide
CID 16902830
N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 16902165

Frequently Asked Questions

What is the IUPAC name of N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide (CID 16902903) is N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide is CCSc1nc(N2CCCC2)c2cnn(CCNC(=O)c3cccc(C(F)(F)F)c3)c2n1.
What is the InChIKey of N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is RJWCBVOKHLXYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6OS/c1-2-32-20-27-17(29-9-3-4-10-29)16-13-26-30(18(16)28-20)11-8-25-19(31)14-6-5-7-15(12-14)21(22,23)24/h5-7,12-13H,2-4,8-11H2,1H3,(H,25,31).
What are the key properties of N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide?
N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 464.52 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 16902903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).