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

C22H20F3N5O3S — CID 134288301

IUPAC(3R)-1-[3-pyrimidin-5-yl-5-[1-[4-(trifluoromethylsulfonyl)anilino]ethenyl]-2-pyridinyl]pyrrolidin-3-ol
SMILESC=C(Nc1ccc(S(=O)(=O)C(F)(F)F)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cncnc2)c1
InChIInChI=1S/C22H20F3N5O3S/c1-14(29-17-2-4-19(5-3-17)34(32,33)22(23,24)25)15-8-20(16-9-26-13-27-10-16)21(28-11-15)30-7-6-18(31)12-30/h2-5,8-11,13,18,29,31H,1,6-7,12H2/t18-/m1/s1
InChIKeyQPRWDAARCMYDEM-GOSISDBHSA-N
MW491.50 g/mol
LogP3.49
Rot. Bonds6

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

(3R)-1-[3-pyrimidin-5-yl-5-[1-[4-(trifluoromethylsulfonyl)anilino]ethenyl]-2-pyridinyl]pyrrolidin-3-ol (PubChem CID 134288301) has the molecular formula C22H20F3N5O3S and a molecular weight of 491.50 g/mol. Its IUPAC name is (3R)-1-[3-pyrimidin-5-yl-5-[1-[4-(trifluoromethylsulfonyl)anilino]ethenyl]-2-pyridinyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[3-pyrimidin-5-yl-5-[1-[4-(trifluoromethylsulfonyl)anilino]ethenyl]-2-pyridinyl]pyrrolidin-3-ol
PubChem CID134288301
Molecular FormulaC22H20F3N5O3S
Molecular Weight491.50 g/mol
Exact Mass491.12
IUPAC Name(3R)-1-[3-pyrimidin-5-yl-5-[1-[4-(trifluoromethylsulfonyl)anilino]ethenyl]-2-pyridinyl]pyrrolidin-3-ol
SMILESC=C(Nc1ccc(S(=O)(=O)C(F)(F)F)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cncnc2)c1
InChIInChI=1S/C22H20F3N5O3S/c1-14(29-17-2-4-19(5-3-17)34(32,33)22(23,24)25)15-8-20(16-9-26-13-27-10-16)21(28-11-15)30-7-6-18(31)12-30/h2-5,8-11,13,18,29,31H,1,6-7,12H2/t18-/m1/s1
InChIKeyQPRWDAARCMYDEM-GOSISDBHSA-N
XLogP3.49
TPSA108.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[3-pyrimidin-5-yl-5-[1-[4-(trifluoromethylsulfonyl)anilino]ethenyl]-2-pyridinyl]pyrrolidin-3-ol?
The IUPAC name of (3R)-1-[3-pyrimidin-5-yl-5-[1-[4-(trifluoromethylsulfonyl)anilino]ethenyl]-2-pyridinyl]pyrrolidin-3-ol (CID 134288301) is (3R)-1-[3-pyrimidin-5-yl-5-[1-[4-(trifluoromethylsulfonyl)anilino]ethenyl]-2-pyridinyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[3-pyrimidin-5-yl-5-[1-[4-(trifluoromethylsulfonyl)anilino]ethenyl]-2-pyridinyl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[3-pyrimidin-5-yl-5-[1-[4-(trifluoromethylsulfonyl)anilino]ethenyl]-2-pyridinyl]pyrrolidin-3-ol is C=C(Nc1ccc(S(=O)(=O)C(F)(F)F)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cncnc2)c1.
What is the InChIKey of (3R)-1-[3-pyrimidin-5-yl-5-[1-[4-(trifluoromethylsulfonyl)anilino]ethenyl]-2-pyridinyl]pyrrolidin-3-ol?
The InChIKey is QPRWDAARCMYDEM-GOSISDBHSA-N. The full InChI is InChI=1S/C22H20F3N5O3S/c1-14(29-17-2-4-19(5-3-17)34(32,33)22(23,24)25)15-8-20(16-9-26-13-27-10-16)21(28-11-15)30-7-6-18(31)12-30/h2-5,8-11,13,18,29,31H,1,6-7,12H2/t18-/m1/s1.
What are the key properties of (3R)-1-[3-pyrimidin-5-yl-5-[1-[4-(trifluoromethylsulfonyl)anilino]ethenyl]-2-pyridinyl]pyrrolidin-3-ol?
(3R)-1-[3-pyrimidin-5-yl-5-[1-[4-(trifluoromethylsulfonyl)anilino]ethenyl]-2-pyridinyl]pyrrolidin-3-ol has a molecular weight of 491.50 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[3-pyrimidin-5-yl-5-[1-[4-(trifluoromethylsulfonyl)anilino]ethenyl]-2-pyridinyl]pyrrolidin-3-ol is sourced from PubChem (CID 134288301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).