(2R)-3-cyclobutyl-2-[(2S,3S)-3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-2-thiophen-3-ylpyrrolidin-1-yl]propanoic acid

C30H39F3N2O2S — CID 20672363

IUPAC(2R)-3-cyclobutyl-2-[(2S,3S)-3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-2-thiophen-3-ylpyrrolidin-1-yl]propanoic acid
SMILESO=C(O)C(CC1CCC1)N1CC[C@@H](CN2CCC(CCC(F)(F)c3ccc(F)cc3)CC2)[C@H]1c1ccsc1
InChIInChI=1S/C30H39F3N2O2S/c31-26-6-4-25(5-7-26)30(32,33)13-8-21-9-14-34(15-10-21)19-23-11-16-35(28(23)24-12-17-38-20-24)27(29(36)37)18-22-2-1-3-22/h4-7,12,17,20-23,27-28H,1-3,8-11,13-16,18-19H2,(H,36,37)/t23-,27?,28-/m0/s1
InChIKeyJUTSQXKIXYRVTI-NWRKHDGFSA-N
MW548.72 g/mol
LogP7.18
Rot. Bonds11

About (2R)-3-cyclobutyl-2-[(2S,3S)-3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-2-thiophen-3-ylpyrrolidin-1-yl]propanoic acid

(2R)-3-cyclobutyl-2-[(2S,3S)-3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-2-thiophen-3-ylpyrrolidin-1-yl]propanoic acid (PubChem CID 20672363) has the molecular formula C30H39F3N2O2S and a molecular weight of 548.72 g/mol. Its IUPAC name is (2R)-3-cyclobutyl-2-[(2S,3S)-3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-2-thiophen-3-ylpyrrolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-3-cyclobutyl-2-[(2S,3S)-3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-2-thiophen-3-ylpyrrolidin-1-yl]propanoic acid
PubChem CID20672363
Molecular FormulaC30H39F3N2O2S
Molecular Weight548.72 g/mol
Exact Mass548.27
IUPAC Name(2R)-3-cyclobutyl-2-[(2S,3S)-3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-2-thiophen-3-ylpyrrolidin-1-yl]propanoic acid
SMILESO=C(O)C(CC1CCC1)N1CC[C@@H](CN2CCC(CCC(F)(F)c3ccc(F)cc3)CC2)[C@H]1c1ccsc1
InChIInChI=1S/C30H39F3N2O2S/c31-26-6-4-25(5-7-26)30(32,33)13-8-21-9-14-34(15-10-21)19-23-11-16-35(28(23)24-12-17-38-20-24)27(29(36)37)18-22-2-1-3-22/h4-7,12,17,20-23,27-28H,1-3,8-11,13-16,18-19H2,(H,36,37)/t23-,27?,28-/m0/s1
InChIKeyJUTSQXKIXYRVTI-NWRKHDGFSA-N
XLogP7.18
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.72
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-3-cyclobutyl-2-[(2S,3S)-3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-2-thiophen-3-ylpyrrolidin-1-yl]propanoic acid 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 (2R)-3-cyclobutyl-2-[(2S,3S)-3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-2-thiophen-3-ylpyrrolidin-1-yl]propanoic acid?
The IUPAC name of (2R)-3-cyclobutyl-2-[(2S,3S)-3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-2-thiophen-3-ylpyrrolidin-1-yl]propanoic acid (CID 20672363) is (2R)-3-cyclobutyl-2-[(2S,3S)-3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-2-thiophen-3-ylpyrrolidin-1-yl]propanoic acid.
What is the SMILES notation for (2R)-3-cyclobutyl-2-[(2S,3S)-3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-2-thiophen-3-ylpyrrolidin-1-yl]propanoic acid?
The canonical SMILES for (2R)-3-cyclobutyl-2-[(2S,3S)-3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-2-thiophen-3-ylpyrrolidin-1-yl]propanoic acid is O=C(O)C(CC1CCC1)N1CC[C@@H](CN2CCC(CCC(F)(F)c3ccc(F)cc3)CC2)[C@H]1c1ccsc1.
What is the InChIKey of (2R)-3-cyclobutyl-2-[(2S,3S)-3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-2-thiophen-3-ylpyrrolidin-1-yl]propanoic acid?
The InChIKey is JUTSQXKIXYRVTI-NWRKHDGFSA-N. The full InChI is InChI=1S/C30H39F3N2O2S/c31-26-6-4-25(5-7-26)30(32,33)13-8-21-9-14-34(15-10-21)19-23-11-16-35(28(23)24-12-17-38-20-24)27(29(36)37)18-22-2-1-3-22/h4-7,12,17,20-23,27-28H,1-3,8-11,13-16,18-19H2,(H,36,37)/t23-,27?,28-/m0/s1.
What are the key properties of (2R)-3-cyclobutyl-2-[(2S,3S)-3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-2-thiophen-3-ylpyrrolidin-1-yl]propanoic acid?
(2R)-3-cyclobutyl-2-[(2S,3S)-3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-2-thiophen-3-ylpyrrolidin-1-yl]propanoic acid has a molecular weight of 548.72 g/mol, XLogP of 7.18, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-cyclobutyl-2-[(2S,3S)-3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-2-thiophen-3-ylpyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 20672363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).