(3R)-1-[5-[1-[3-fluoro-4-(trifluoromethylsulfanyl)anilino]ethenyl]-3-pyrimidin-5-yl-2-pyridinyl]pyrrolidin-3-ol

C22H19F4N5OS — CID 134288371

IUPAC(3R)-1-[5-[1-[3-fluoro-4-(trifluoromethylsulfanyl)anilino]ethenyl]-3-pyrimidin-5-yl-2-pyridinyl]pyrrolidin-3-ol
SMILESC=C(Nc1ccc(SC(F)(F)F)c(F)c1)c1cnc(N2CC[C@@H](O)C2)c(-c2cncnc2)c1
InChIInChI=1S/C22H19F4N5OS/c1-13(30-16-2-3-20(19(23)7-16)33-22(24,25)26)14-6-18(15-8-27-12-28-9-15)21(29-10-14)31-5-4-17(32)11-31/h2-3,6-10,12,17,30,32H,1,4-5,11H2/t17-/m1/s1
InChIKeyIFLSPJPSLBJDQH-QGZVFWFLSA-N
MW477.49 g/mol
LogP4.94
Rot. Bonds6

About (3R)-1-[5-[1-[3-fluoro-4-(trifluoromethylsulfanyl)anilino]ethenyl]-3-pyrimidin-5-yl-2-pyridinyl]pyrrolidin-3-ol

(3R)-1-[5-[1-[3-fluoro-4-(trifluoromethylsulfanyl)anilino]ethenyl]-3-pyrimidin-5-yl-2-pyridinyl]pyrrolidin-3-ol (PubChem CID 134288371) has the molecular formula C22H19F4N5OS and a molecular weight of 477.49 g/mol. Its IUPAC name is (3R)-1-[5-[1-[3-fluoro-4-(trifluoromethylsulfanyl)anilino]ethenyl]-3-pyrimidin-5-yl-2-pyridinyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[5-[1-[3-fluoro-4-(trifluoromethylsulfanyl)anilino]ethenyl]-3-pyrimidin-5-yl-2-pyridinyl]pyrrolidin-3-ol
PubChem CID134288371
Molecular FormulaC22H19F4N5OS
Molecular Weight477.49 g/mol
Exact Mass477.12
IUPAC Name(3R)-1-[5-[1-[3-fluoro-4-(trifluoromethylsulfanyl)anilino]ethenyl]-3-pyrimidin-5-yl-2-pyridinyl]pyrrolidin-3-ol
SMILESC=C(Nc1ccc(SC(F)(F)F)c(F)c1)c1cnc(N2CC[C@@H](O)C2)c(-c2cncnc2)c1
InChIInChI=1S/C22H19F4N5OS/c1-13(30-16-2-3-20(19(23)7-16)33-22(24,25)26)14-6-18(15-8-27-12-28-9-15)21(29-10-14)31-5-4-17(32)11-31/h2-3,6-10,12,17,30,32H,1,4-5,11H2/t17-/m1/s1
InChIKeyIFLSPJPSLBJDQH-QGZVFWFLSA-N
XLogP4.94
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.49
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[5-[1-[3-fluoro-4-(trifluoromethylsulfanyl)anilino]ethenyl]-3-pyrimidin-5-yl-2-pyridinyl]pyrrolidin-3-ol?
The IUPAC name of (3R)-1-[5-[1-[3-fluoro-4-(trifluoromethylsulfanyl)anilino]ethenyl]-3-pyrimidin-5-yl-2-pyridinyl]pyrrolidin-3-ol (CID 134288371) is (3R)-1-[5-[1-[3-fluoro-4-(trifluoromethylsulfanyl)anilino]ethenyl]-3-pyrimidin-5-yl-2-pyridinyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[5-[1-[3-fluoro-4-(trifluoromethylsulfanyl)anilino]ethenyl]-3-pyrimidin-5-yl-2-pyridinyl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[5-[1-[3-fluoro-4-(trifluoromethylsulfanyl)anilino]ethenyl]-3-pyrimidin-5-yl-2-pyridinyl]pyrrolidin-3-ol is C=C(Nc1ccc(SC(F)(F)F)c(F)c1)c1cnc(N2CC[C@@H](O)C2)c(-c2cncnc2)c1.
What is the InChIKey of (3R)-1-[5-[1-[3-fluoro-4-(trifluoromethylsulfanyl)anilino]ethenyl]-3-pyrimidin-5-yl-2-pyridinyl]pyrrolidin-3-ol?
The InChIKey is IFLSPJPSLBJDQH-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H19F4N5OS/c1-13(30-16-2-3-20(19(23)7-16)33-22(24,25)26)14-6-18(15-8-27-12-28-9-15)21(29-10-14)31-5-4-17(32)11-31/h2-3,6-10,12,17,30,32H,1,4-5,11H2/t17-/m1/s1.
What are the key properties of (3R)-1-[5-[1-[3-fluoro-4-(trifluoromethylsulfanyl)anilino]ethenyl]-3-pyrimidin-5-yl-2-pyridinyl]pyrrolidin-3-ol?
(3R)-1-[5-[1-[3-fluoro-4-(trifluoromethylsulfanyl)anilino]ethenyl]-3-pyrimidin-5-yl-2-pyridinyl]pyrrolidin-3-ol has a molecular weight of 477.49 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[5-[1-[3-fluoro-4-(trifluoromethylsulfanyl)anilino]ethenyl]-3-pyrimidin-5-yl-2-pyridinyl]pyrrolidin-3-ol is sourced from PubChem (CID 134288371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).