(3R,5S)-1-(5-thiophen-3-ylpyrimidin-2-yl)-5-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-3-thiol

C20H18F3N3OS2 — CID 10203455

IUPAC(3R,5S)-1-(5-thiophen-3-ylpyrimidin-2-yl)-5-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-3-thiol
SMILESFc1cc(F)c(COC[C@@H]2C[C@@H](S)CN2c2ncc(-c3ccsc3)cn2)cc1F
InChIInChI=1S/C20H18F3N3OS2/c21-17-5-19(23)18(22)3-13(17)9-27-10-15-4-16(28)8-26(15)20-24-6-14(7-25-20)12-1-2-29-11-12/h1-3,5-7,11,15-16,28H,4,8-10H2/t15-,16+/m0/s1
InChIKeyUVUJLMKBKHBROX-JKSUJKDBSA-N
MW437.51 g/mol
LogP4.72
Rot. Bonds6

About (3R,5S)-1-(5-thiophen-3-ylpyrimidin-2-yl)-5-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-3-thiol

(3R,5S)-1-(5-thiophen-3-ylpyrimidin-2-yl)-5-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-3-thiol (PubChem CID 10203455) has the molecular formula C20H18F3N3OS2 and a molecular weight of 437.51 g/mol. Its IUPAC name is (3R,5S)-1-(5-thiophen-3-ylpyrimidin-2-yl)-5-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-3-thiol.

Molecular Properties

Compound Name(3R,5S)-1-(5-thiophen-3-ylpyrimidin-2-yl)-5-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-3-thiol
PubChem CID10203455
Molecular FormulaC20H18F3N3OS2
Molecular Weight437.51 g/mol
Exact Mass437.08
IUPAC Name(3R,5S)-1-(5-thiophen-3-ylpyrimidin-2-yl)-5-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-3-thiol
SMILESFc1cc(F)c(COC[C@@H]2C[C@@H](S)CN2c2ncc(-c3ccsc3)cn2)cc1F
InChIInChI=1S/C20H18F3N3OS2/c21-17-5-19(23)18(22)3-13(17)9-27-10-15-4-16(28)8-26(15)20-24-6-14(7-25-20)12-1-2-29-11-12/h1-3,5-7,11,15-16,28H,4,8-10H2/t15-,16+/m0/s1
InChIKeyUVUJLMKBKHBROX-JKSUJKDBSA-N
XLogP4.72
TPSA38.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.51
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (3R,5S)-1-(5-thiophen-3-ylpyrimidin-2-yl)-5-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-3-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-(5-thiophen-3-ylpyrimidin-2-yl)-5-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-3-thiol?
The IUPAC name of (3R,5S)-1-(5-thiophen-3-ylpyrimidin-2-yl)-5-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-3-thiol (CID 10203455) is (3R,5S)-1-(5-thiophen-3-ylpyrimidin-2-yl)-5-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-3-thiol.
What is the SMILES notation for (3R,5S)-1-(5-thiophen-3-ylpyrimidin-2-yl)-5-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-3-thiol?
The canonical SMILES for (3R,5S)-1-(5-thiophen-3-ylpyrimidin-2-yl)-5-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-3-thiol is Fc1cc(F)c(COC[C@@H]2C[C@@H](S)CN2c2ncc(-c3ccsc3)cn2)cc1F.
What is the InChIKey of (3R,5S)-1-(5-thiophen-3-ylpyrimidin-2-yl)-5-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-3-thiol?
The InChIKey is UVUJLMKBKHBROX-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H18F3N3OS2/c21-17-5-19(23)18(22)3-13(17)9-27-10-15-4-16(28)8-26(15)20-24-6-14(7-25-20)12-1-2-29-11-12/h1-3,5-7,11,15-16,28H,4,8-10H2/t15-,16+/m0/s1.
What are the key properties of (3R,5S)-1-(5-thiophen-3-ylpyrimidin-2-yl)-5-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-3-thiol?
(3R,5S)-1-(5-thiophen-3-ylpyrimidin-2-yl)-5-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-3-thiol has a molecular weight of 437.51 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-(5-thiophen-3-ylpyrimidin-2-yl)-5-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-3-thiol is sourced from PubChem (CID 10203455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).