(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[(4-imidazo[1,2-a]pyrazin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid

C29H36FN5O2 — CID 59959034

IUPAC(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[(4-imidazo[1,2-a]pyrazin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid
SMILESO=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(c3cnc4cnccn34)CC2)[C@@H](c2cccc(F)c2)C1
InChIInChI=1S/C29H36FN5O2/c30-24-6-2-5-22(14-24)25-19-34(26(29(36)37)13-20-3-1-4-20)18-23(25)17-33-10-7-21(8-11-33)27-15-32-28-16-31-9-12-35(27)28/h2,5-6,9,12,14-16,20-21,23,25-26H,1,3-4,7-8,10-11,13,17-19H2,(H,36,37)/t23-,25+,26+/m0/s1
InChIKeyWLPDSYHWEUFHNA-SKBVVQJISA-N
MW505.64 g/mol
LogP4.41
Rot. Bonds8

About (2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[(4-imidazo[1,2-a]pyrazin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid

(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[(4-imidazo[1,2-a]pyrazin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid (PubChem CID 59959034) 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-imidazo[1,2-a]pyrazin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[(4-imidazo[1,2-a]pyrazin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid
PubChem CID59959034
Molecular FormulaC29H36FN5O2
Molecular Weight505.64 g/mol
Exact Mass505.29
IUPAC Name(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[(4-imidazo[1,2-a]pyrazin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid
SMILESO=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(c3cnc4cnccn34)CC2)[C@@H](c2cccc(F)c2)C1
InChIInChI=1S/C29H36FN5O2/c30-24-6-2-5-22(14-24)25-19-34(26(29(36)37)13-20-3-1-4-20)18-23(25)17-33-10-7-21(8-11-33)27-15-32-28-16-31-9-12-35(27)28/h2,5-6,9,12,14-16,20-21,23,25-26H,1,3-4,7-8,10-11,13,17-19H2,(H,36,37)/t23-,25+,26+/m0/s1
InChIKeyWLPDSYHWEUFHNA-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-imidazo[1,2-a]pyrazin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[(4-imidazo[1,2-a]pyrazin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid?
The IUPAC name of (2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[(4-imidazo[1,2-a]pyrazin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid (CID 59959034) is (2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[(4-imidazo[1,2-a]pyrazin-3-ylpiperidin-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-imidazo[1,2-a]pyrazin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid?
The canonical SMILES for (2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[(4-imidazo[1,2-a]pyrazin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid is O=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(c3cnc4cnccn34)CC2)[C@@H](c2cccc(F)c2)C1.
What is the InChIKey of (2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[(4-imidazo[1,2-a]pyrazin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid?
The InChIKey is WLPDSYHWEUFHNA-SKBVVQJISA-N. The full InChI is InChI=1S/C29H36FN5O2/c30-24-6-2-5-22(14-24)25-19-34(26(29(36)37)13-20-3-1-4-20)18-23(25)17-33-10-7-21(8-11-33)27-15-32-28-16-31-9-12-35(27)28/h2,5-6,9,12,14-16,20-21,23,25-26H,1,3-4,7-8,10-11,13,17-19H2,(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-imidazo[1,2-a]pyrazin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid?
(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[(4-imidazo[1,2-a]pyrazin-3-ylpiperidin-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-imidazo[1,2-a]pyrazin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 59959034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).