(2S,3S)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(5-methyl-2-pyridinyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid

C33H44F3N3O2 — CID 59963382

IUPAC(2S,3S)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(5-methyl-2-pyridinyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid
SMILESCc1ccc(C(F)(F)CCC2CCN(C[C@H]3CN([C@H](C(=O)O)[C@@H](C)C4CCC4)C[C@@H]3c3cccc(F)c3)CC2)nc1
InChIInChI=1S/C33H44F3N3O2/c1-22-9-10-30(37-18-22)33(35,36)14-11-24-12-15-38(16-13-24)19-27-20-39(21-29(27)26-7-4-8-28(34)17-26)31(32(40)41)23(2)25-5-3-6-25/h4,7-10,17-18,23-25,27,29,31H,3,5-6,11-16,19-21H2,1-2H3,(H,40,41)/t23-,27-,29+,31-/m0/s1
InChIKeyAHZGZOIVHVZJJC-MLZULMNWSA-N
MW571.73 g/mol
LogP6.72
Rot. Bonds11

About (2S,3S)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(5-methyl-2-pyridinyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid

(2S,3S)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(5-methyl-2-pyridinyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid (PubChem CID 59963382) has the molecular formula C33H44F3N3O2 and a molecular weight of 571.73 g/mol. Its IUPAC name is (2S,3S)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(5-methyl-2-pyridinyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(5-methyl-2-pyridinyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid
PubChem CID59963382
Molecular FormulaC33H44F3N3O2
Molecular Weight571.73 g/mol
Exact Mass571.34
IUPAC Name(2S,3S)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(5-methyl-2-pyridinyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid
SMILESCc1ccc(C(F)(F)CCC2CCN(C[C@H]3CN([C@H](C(=O)O)[C@@H](C)C4CCC4)C[C@@H]3c3cccc(F)c3)CC2)nc1
InChIInChI=1S/C33H44F3N3O2/c1-22-9-10-30(37-18-22)33(35,36)14-11-24-12-15-38(16-13-24)19-27-20-39(21-29(27)26-7-4-8-28(34)17-26)31(32(40)41)23(2)25-5-3-6-25/h4,7-10,17-18,23-25,27,29,31H,3,5-6,11-16,19-21H2,1-2H3,(H,40,41)/t23-,27-,29+,31-/m0/s1
InChIKeyAHZGZOIVHVZJJC-MLZULMNWSA-N
XLogP6.72
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.73
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,3S)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(5-methyl-2-pyridinyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid with MolForge

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Related Compounds

(2R)-Cyclohexyl[(3S,4S)-3-({4-[1-ethyl-3-(pyridin-3-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid
CID 516305
Phenylpropanoic acid derivative, 44
CID 44263422
Phenylpropanoic acid derivative, 60
CID 44263425
(2R)-2-[(3S,4S)-3-({4-[1-Ethyl-3-(pyridin-3-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid
CID 516188
(R)-Cyclohexyl-{(3S,4S)-3-phenyl-4-[4-(propyl-pyridin-2-yl-amino)-piperidin-1-ylmethyl]-pyrrolidin-1-yl}-acetic acid
CID 505878
(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[propyl(3-pyridyl)amino]-1-piperidyl]methyl]pyrrolidin-1-yl]acetic acid
CID 505879
sodium 2-[(2S,4R)-1-[(1R)-4-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
CID 46216678
2-((2S,4R)-1-((R)-4-Methyl-1-(6-(trifluoromethyl)pyridin-3-yl)pentyl)-2-(4-(trifluoromethyl)phenyl)piperidin-4-yl)acetic acid
CID 46216679
(R)-3-Cyclobutyl-2-((3S,4S)-3-(3-fluoro-phenyl)-4-{4-[propyl-(4-trifluoromethyl-pyrimidin-2-yl)-amino]-piperidin-1-ylmethyl}-pyrrolidin-1-yl)-propionic acid
CID 44356952
sodium 2-[(2S,4R)-1-[(1R)-2-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
CID 46231469
sodium 2-[(2S,4R)-2-[4-(trifluoromethyl)phenyl]-1-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]pentyl]piperidin-4-yl]acetate
CID 46231522
sodium 2-[(2S,4R)-1-[(1R)-3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
CID 46231524

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(5-methyl-2-pyridinyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid?
The IUPAC name of (2S,3S)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(5-methyl-2-pyridinyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid (CID 59963382) is (2S,3S)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(5-methyl-2-pyridinyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for (2S,3S)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(5-methyl-2-pyridinyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid?
The canonical SMILES for (2S,3S)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(5-methyl-2-pyridinyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid is Cc1ccc(C(F)(F)CCC2CCN(C[C@H]3CN([C@H](C(=O)O)[C@@H](C)C4CCC4)C[C@@H]3c3cccc(F)c3)CC2)nc1.
What is the InChIKey of (2S,3S)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(5-methyl-2-pyridinyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid?
The InChIKey is AHZGZOIVHVZJJC-MLZULMNWSA-N. The full InChI is InChI=1S/C33H44F3N3O2/c1-22-9-10-30(37-18-22)33(35,36)14-11-24-12-15-38(16-13-24)19-27-20-39(21-29(27)26-7-4-8-28(34)17-26)31(32(40)41)23(2)25-5-3-6-25/h4,7-10,17-18,23-25,27,29,31H,3,5-6,11-16,19-21H2,1-2H3,(H,40,41)/t23-,27-,29+,31-/m0/s1.
What are the key properties of (2S,3S)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(5-methyl-2-pyridinyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid?
(2S,3S)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(5-methyl-2-pyridinyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid has a molecular weight of 571.73 g/mol, XLogP of 6.72, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(5-methyl-2-pyridinyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 59963382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).