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

C29H36FN5O2 — CID 44565559

IUPAC(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[(4-imidazo[1,2-a]pyrimidin-2-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid
SMILESO=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(c3cn4cccnc4n3)CC2)[C@@H](c2cccc(F)c2)C1
InChIInChI=1S/C29H36FN5O2/c30-24-7-2-6-22(15-24)25-18-35(27(28(36)37)14-20-4-1-5-20)17-23(25)16-33-12-8-21(9-13-33)26-19-34-11-3-10-31-29(34)32-26/h2-3,6-7,10-11,15,19-21,23,25,27H,1,4-5,8-9,12-14,16-18H2,(H,36,37)/t23-,25+,27+/m0/s1
InChIKeyZCJWLLAPYQIIQU-VXQMPNGUSA-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]pyrimidin-2-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid

(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[(4-imidazo[1,2-a]pyrimidin-2-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid (PubChem CID 44565559) 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]pyrimidin-2-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]pyrimidin-2-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid
PubChem CID44565559
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]pyrimidin-2-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid
SMILESO=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(c3cn4cccnc4n3)CC2)[C@@H](c2cccc(F)c2)C1
InChIInChI=1S/C29H36FN5O2/c30-24-7-2-6-22(15-24)25-18-35(27(28(36)37)14-20-4-1-5-20)17-23(25)16-33-12-8-21(9-13-33)26-19-34-11-3-10-31-29(34)32-26/h2-3,6-7,10-11,15,19-21,23,25,27H,1,4-5,8-9,12-14,16-18H2,(H,36,37)/t23-,25+,27+/m0/s1
InChIKeyZCJWLLAPYQIIQU-VXQMPNGUSA-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]pyrimidin-2-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]pyrimidin-2-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]pyrimidin-2-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid (CID 44565559) is (2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[(4-imidazo[1,2-a]pyrimidin-2-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]pyrimidin-2-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]pyrimidin-2-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid is O=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(c3cn4cccnc4n3)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]pyrimidin-2-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid?
The InChIKey is ZCJWLLAPYQIIQU-VXQMPNGUSA-N. The full InChI is InChI=1S/C29H36FN5O2/c30-24-7-2-6-22(15-24)25-18-35(27(28(36)37)14-20-4-1-5-20)17-23(25)16-33-12-8-21(9-13-33)26-19-34-11-3-10-31-29(34)32-26/h2-3,6-7,10-11,15,19-21,23,25,27H,1,4-5,8-9,12-14,16-18H2,(H,36,37)/t23-,25+,27+/m0/s1.
What are the key properties of (2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[(4-imidazo[1,2-a]pyrimidin-2-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid?
(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[(4-imidazo[1,2-a]pyrimidin-2-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]pyrimidin-2-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 44565559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).