(3S)-3-[[2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid

C31H36F2N4O4 — CID 139579621

IUPAC(3S)-3-[[2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid
SMILESCc1cccc(C)c1-c1cncc([C@H](CC(=O)O)NC(=O)C(CC(C)C)n2cc(CN3CC(F)(F)C3)ccc2=O)c1
InChIInChI=1S/C31H36F2N4O4/c1-19(2)10-26(37-16-22(8-9-27(37)38)15-36-17-31(32,33)18-36)30(41)35-25(12-28(39)40)23-11-24(14-34-13-23)29-20(3)6-5-7-21(29)4/h5-9,11,13-14,16,19,25-26H,10,12,15,17-18H2,1-4H3,(H,35,41)(H,39,40)/t25-,26?/m0/s1
InChIKeyQHUDDFIEPORCSR-PMCHYTPCSA-N
MW566.65 g/mol
LogP4.90
Rot. Bonds11

About (3S)-3-[[2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid

(3S)-3-[[2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid (PubChem CID 139579621) has the molecular formula C31H36F2N4O4 and a molecular weight of 566.65 g/mol. Its IUPAC name is (3S)-3-[[2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid
PubChem CID139579621
Molecular FormulaC31H36F2N4O4
Molecular Weight566.65 g/mol
Exact Mass566.27
IUPAC Name(3S)-3-[[2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid
SMILESCc1cccc(C)c1-c1cncc([C@H](CC(=O)O)NC(=O)C(CC(C)C)n2cc(CN3CC(F)(F)C3)ccc2=O)c1
InChIInChI=1S/C31H36F2N4O4/c1-19(2)10-26(37-16-22(8-9-27(37)38)15-36-17-31(32,33)18-36)30(41)35-25(12-28(39)40)23-11-24(14-34-13-23)29-20(3)6-5-7-21(29)4/h5-9,11,13-14,16,19,25-26H,10,12,15,17-18H2,1-4H3,(H,35,41)(H,39,40)/t25-,26?/m0/s1
InChIKeyQHUDDFIEPORCSR-PMCHYTPCSA-N
XLogP4.90
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.65
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-3-[[2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(S)-3-(5-Phenethyl-pyridin-3-yl)-3-{[(R)-1-(3-piperidin-4-yl-propionyl)-piperidine-3-carbonyl]-amino}-propionic acid
CID 10720773
(S)-3-{2-[(R)-2-Oxo-3-(2-piperidin-4-yl-ethyl)-piperidin-1-yl]-acetylamino}-3-pyridin-3-yl-propionic acid
CID 9953718
(S)-3-(5-Phenyl-pyridin-3-yl)-3-{[(R)-1-(3-piperidin-4-yl-propionyl)-piperidine-3-carbonyl]-amino}-propionic acid
CID 10601205
(S)-3-{2-[Cyclopropyl-(3-piperidin-4-yl-benzoyl)-amino]-acetylamino}-3-pyridin-3-yl-propionic acid
CID 44301044
3-{[1-(3-Piperidin-4-yl-propionyl)-piperidine-3-carbonyl]-amino}-3-(5-p-tolyl-pyridin-3-yl)-propionic acid
CID 10529586
3-(5-Phenyl-pyridin-3-yl)-3-{[1-(3-piperidin-4-yl-propionyl)-piperidine-3-carbonyl]-amino}-propionic acid
CID 10577095
N-[(2S)-2-methylbutyl]-5-[3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 44526914
(3S)-3-[5-(3-cyano-4-fluorophenyl)-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
CID 71258969
(3S)-3-[[5-(2,3-dimethylphenyl)pyridine-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 60141086
(3S)-3-(2-methylphenyl)-3-[[5-[2-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]propanoic acid
CID 92044095
(3S)-3-[[5-(2-fluorophenyl)pyridine-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 92044097
(3S)-3-[[5-(2,4-difluorophenyl)pyridine-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 92044098

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid?
The IUPAC name of (3S)-3-[[2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid (CID 139579621) is (3S)-3-[[2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid.
What is the SMILES notation for (3S)-3-[[2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid?
The canonical SMILES for (3S)-3-[[2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid is Cc1cccc(C)c1-c1cncc([C@H](CC(=O)O)NC(=O)C(CC(C)C)n2cc(CN3CC(F)(F)C3)ccc2=O)c1.
What is the InChIKey of (3S)-3-[[2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid?
The InChIKey is QHUDDFIEPORCSR-PMCHYTPCSA-N. The full InChI is InChI=1S/C31H36F2N4O4/c1-19(2)10-26(37-16-22(8-9-27(37)38)15-36-17-31(32,33)18-36)30(41)35-25(12-28(39)40)23-11-24(14-34-13-23)29-20(3)6-5-7-21(29)4/h5-9,11,13-14,16,19,25-26H,10,12,15,17-18H2,1-4H3,(H,35,41)(H,39,40)/t25-,26?/m0/s1.
What are the key properties of (3S)-3-[[2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid?
(3S)-3-[[2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid has a molecular weight of 566.65 g/mol, XLogP of 4.90, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid is sourced from PubChem (CID 139579621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).