(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid

C29H36FN5O2 — CID 20664115

IUPAC(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
SMILESO=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(c3nnc4ccccn34)CC2)[C@@H](c2cccc(F)c2)C1
InChIInChI=1S/C29H36FN5O2/c30-24-8-4-7-22(16-24)25-19-34(26(29(36)37)15-20-5-3-6-20)18-23(25)17-33-13-10-21(11-14-33)28-32-31-27-9-1-2-12-35(27)28/h1-2,4,7-9,12,16,20-21,23,25-26H,3,5-6,10-11,13-15,17-19H2,(H,36,37)/t23-,25+,26+/m0/s1
InChIKeyHVBRVLCGEPYEFA-SKBVVQJISA-N
MW505.64 g/mol
LogP4.41
Rot. Bonds8

About (2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid

(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid (PubChem CID 20664115) has the molecular formula C29H36FN5O2 and a molecular weight of 505.64 g/mol. Its IUPAC name is (2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
PubChem CID20664115
Molecular FormulaC29H36FN5O2
Molecular Weight505.64 g/mol
Exact Mass505.29
IUPAC Name(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
SMILESO=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(c3nnc4ccccn34)CC2)[C@@H](c2cccc(F)c2)C1
InChIInChI=1S/C29H36FN5O2/c30-24-8-4-7-22(16-24)25-19-34(26(29(36)37)15-20-5-3-6-20)18-23(25)17-33-13-10-21(11-14-33)28-32-31-27-9-1-2-12-35(27)28/h1-2,4,7-9,12,16,20-21,23,25-26H,3,5-6,10-11,13-15,17-19H2,(H,36,37)/t23-,25+,26+/m0/s1
InChIKeyHVBRVLCGEPYEFA-SKBVVQJISA-N
XLogP4.41
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]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 (2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid?
The IUPAC name of (2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid (CID 20664115) is (2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid.
What is the SMILES notation for (2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid?
The canonical SMILES for (2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid is O=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(c3nnc4ccccn34)CC2)[C@@H](c2cccc(F)c2)C1.
What is the InChIKey of (2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid?
The InChIKey is HVBRVLCGEPYEFA-SKBVVQJISA-N. The full InChI is InChI=1S/C29H36FN5O2/c30-24-8-4-7-22(16-24)25-19-34(26(29(36)37)15-20-5-3-6-20)18-23(25)17-33-13-10-21(11-14-33)28-32-31-27-9-1-2-12-35(27)28/h1-2,4,7-9,12,16,20-21,23,25-26H,3,5-6,10-11,13-15,17-19H2,(H,36,37)/t23-,25+,26+/m0/s1.
What are the key properties of (2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid?
(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid has a molecular weight of 505.64 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 20664115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).