(3S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-6-[3-fluoro-5-[2-(3-methoxyazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoic acid

C37H46F2N2O5 — CID 159409330

IUPAC(3S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-6-[3-fluoro-5-[2-(3-methoxyazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoic acid
SMILESCOC1CN(CCc2cn(C(CC(C)C)C(=O)C[C@@H](CC(=O)O)c3cc(-c4c(C)cccc4C)cc(C)c3F)c(=O)c(F)c2C)C1
InChIInChI=1S/C37H46F2N2O5/c1-21(2)13-31(41-18-26(25(6)36(39)37(41)45)11-12-40-19-29(20-40)46-7)32(42)16-27(17-33(43)44)30-15-28(14-24(5)35(30)38)34-22(3)9-8-10-23(34)4/h8-10,14-15,18,21,27,29,31H,11-13,16-17,19-20H2,1-7H3,(H,43,44)/t27-,31?/m0/s1
InChIKeyAUCYFFAMEMGCND-LMUZMDBKSA-N
MW636.78 g/mol
LogP6.71
Rot. Bonds14

About (3S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-6-[3-fluoro-5-[2-(3-methoxyazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoic acid

(3S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-6-[3-fluoro-5-[2-(3-methoxyazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoic acid (PubChem CID 159409330) has the molecular formula C37H46F2N2O5 and a molecular weight of 636.78 g/mol. Its IUPAC name is (3S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-6-[3-fluoro-5-[2-(3-methoxyazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoic acid.

Molecular Properties

Compound Name(3S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-6-[3-fluoro-5-[2-(3-methoxyazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoic acid
PubChem CID159409330
Molecular FormulaC37H46F2N2O5
Molecular Weight636.78 g/mol
Exact Mass636.34
IUPAC Name(3S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-6-[3-fluoro-5-[2-(3-methoxyazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoic acid
SMILESCOC1CN(CCc2cn(C(CC(C)C)C(=O)C[C@@H](CC(=O)O)c3cc(-c4c(C)cccc4C)cc(C)c3F)c(=O)c(F)c2C)C1
InChIInChI=1S/C37H46F2N2O5/c1-21(2)13-31(41-18-26(25(6)36(39)37(41)45)11-12-40-19-29(20-40)46-7)32(42)16-27(17-33(43)44)30-15-28(14-24(5)35(30)38)34-22(3)9-8-10-23(34)4/h8-10,14-15,18,21,27,29,31H,11-13,16-17,19-20H2,1-7H3,(H,43,44)/t27-,31?/m0/s1
InChIKeyAUCYFFAMEMGCND-LMUZMDBKSA-N
XLogP6.71
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.78
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-6-[3-fluoro-5-[2-(3-methoxyazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-6-[3-fluoro-5-[2-(3-methoxyazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoic acid?
The IUPAC name of (3S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-6-[3-fluoro-5-[2-(3-methoxyazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoic acid (CID 159409330) is (3S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-6-[3-fluoro-5-[2-(3-methoxyazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoic acid.
What is the SMILES notation for (3S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-6-[3-fluoro-5-[2-(3-methoxyazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoic acid?
The canonical SMILES for (3S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-6-[3-fluoro-5-[2-(3-methoxyazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoic acid is COC1CN(CCc2cn(C(CC(C)C)C(=O)C[C@@H](CC(=O)O)c3cc(-c4c(C)cccc4C)cc(C)c3F)c(=O)c(F)c2C)C1.
What is the InChIKey of (3S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-6-[3-fluoro-5-[2-(3-methoxyazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoic acid?
The InChIKey is AUCYFFAMEMGCND-LMUZMDBKSA-N. The full InChI is InChI=1S/C37H46F2N2O5/c1-21(2)13-31(41-18-26(25(6)36(39)37(41)45)11-12-40-19-29(20-40)46-7)32(42)16-27(17-33(43)44)30-15-28(14-24(5)35(30)38)34-22(3)9-8-10-23(34)4/h8-10,14-15,18,21,27,29,31H,11-13,16-17,19-20H2,1-7H3,(H,43,44)/t27-,31?/m0/s1.
What are the key properties of (3S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-6-[3-fluoro-5-[2-(3-methoxyazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoic acid?
(3S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-6-[3-fluoro-5-[2-(3-methoxyazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoic acid has a molecular weight of 636.78 g/mol, XLogP of 6.71, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-6-[3-fluoro-5-[2-(3-methoxyazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoic acid is sourced from PubChem (CID 159409330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).