3-cyclobutyl-2-[3-[[4-(3,3-difluoro-3-pyridin-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid

C31H40F3N3O2 — CID 21180647

IUPAC3-cyclobutyl-2-[3-[[4-(3,3-difluoro-3-pyridin-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid
SMILESO=C(O)C(CC1CCC1)N1CC(CN2CCC(CCC(F)(F)c3ccccn3)CC2)C(c2cccc(F)c2)C1
InChIInChI=1S/C31H40F3N3O2/c32-26-8-4-7-24(18-26)27-21-37(28(30(38)39)17-23-5-3-6-23)20-25(27)19-36-15-11-22(12-16-36)10-13-31(33,34)29-9-1-2-14-35-29/h1-2,4,7-9,14,18,22-23,25,27-28H,3,5-6,10-13,15-17,19-21H2,(H,38,39)
InChIKeyCWLMXCUSTMSDSD-UHFFFAOYSA-N
MW543.67 g/mol
LogP6.16
Rot. Bonds11

About 3-cyclobutyl-2-[3-[[4-(3,3-difluoro-3-pyridin-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid

3-cyclobutyl-2-[3-[[4-(3,3-difluoro-3-pyridin-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid (PubChem CID 21180647) has the molecular formula C31H40F3N3O2 and a molecular weight of 543.67 g/mol. Its IUPAC name is 3-cyclobutyl-2-[3-[[4-(3,3-difluoro-3-pyridin-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-cyclobutyl-2-[3-[[4-(3,3-difluoro-3-pyridin-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid
PubChem CID21180647
Molecular FormulaC31H40F3N3O2
Molecular Weight543.67 g/mol
Exact Mass543.31
IUPAC Name3-cyclobutyl-2-[3-[[4-(3,3-difluoro-3-pyridin-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid
SMILESO=C(O)C(CC1CCC1)N1CC(CN2CCC(CCC(F)(F)c3ccccn3)CC2)C(c2cccc(F)c2)C1
InChIInChI=1S/C31H40F3N3O2/c32-26-8-4-7-24(18-26)27-21-37(28(30(38)39)17-23-5-3-6-23)20-25(27)19-36-15-11-22(12-16-36)10-13-31(33,34)29-9-1-2-14-35-29/h1-2,4,7-9,14,18,22-23,25,27-28H,3,5-6,10-13,15-17,19-21H2,(H,38,39)
InChIKeyCWLMXCUSTMSDSD-UHFFFAOYSA-N
XLogP6.16
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.67
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-cyclobutyl-2-[3-[[4-(3,3-difluoro-3-pyridin-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-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 3-cyclobutyl-2-[3-[[4-(3,3-difluoro-3-pyridin-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid?
The IUPAC name of 3-cyclobutyl-2-[3-[[4-(3,3-difluoro-3-pyridin-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid (CID 21180647) is 3-cyclobutyl-2-[3-[[4-(3,3-difluoro-3-pyridin-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid.
What is the SMILES notation for 3-cyclobutyl-2-[3-[[4-(3,3-difluoro-3-pyridin-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid?
The canonical SMILES for 3-cyclobutyl-2-[3-[[4-(3,3-difluoro-3-pyridin-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid is O=C(O)C(CC1CCC1)N1CC(CN2CCC(CCC(F)(F)c3ccccn3)CC2)C(c2cccc(F)c2)C1.
What is the InChIKey of 3-cyclobutyl-2-[3-[[4-(3,3-difluoro-3-pyridin-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid?
The InChIKey is CWLMXCUSTMSDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40F3N3O2/c32-26-8-4-7-24(18-26)27-21-37(28(30(38)39)17-23-5-3-6-23)20-25(27)19-36-15-11-22(12-16-36)10-13-31(33,34)29-9-1-2-14-35-29/h1-2,4,7-9,14,18,22-23,25,27-28H,3,5-6,10-13,15-17,19-21H2,(H,38,39).
What are the key properties of 3-cyclobutyl-2-[3-[[4-(3,3-difluoro-3-pyridin-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid?
3-cyclobutyl-2-[3-[[4-(3,3-difluoro-3-pyridin-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid has a molecular weight of 543.67 g/mol, XLogP of 6.16, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-2-[3-[[4-(3,3-difluoro-3-pyridin-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 21180647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).