(3S,5S)-5-[3-[2-(3-fluoroazetidin-1-yl)ethyl]-4,5-dimethyl-6-oxopyridazin-1-yl]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-7-methyl-4-oxooctanoic acid

C36H45F2N3O4 — CID 168984540

IUPAC(3S,5S)-5-[3-[2-(3-fluoroazetidin-1-yl)ethyl]-4,5-dimethyl-6-oxopyridazin-1-yl]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-7-methyl-4-oxooctanoic acid
SMILESCc1cc(C)c(-c2cc(C)c(F)c([C@H](CC(=O)O)C(=O)[C@H](CC(C)C)n3nc(CCN4CC(F)C4)c(C)c(C)c3=O)c2)c(C)c1
InChIInChI=1S/C36H45F2N3O4/c1-19(2)11-31(41-36(45)25(8)24(7)30(39-41)9-10-40-17-27(37)18-40)35(44)29(16-32(42)43)28-15-26(14-23(6)34(28)38)33-21(4)12-20(3)13-22(33)5/h12-15,19,27,29,31H,9-11,16-18H2,1-8H3,(H,42,43)/t29-,31-/m0/s1
InChIKeyKMSKNTXVNBSVPG-SMCANUKXSA-N
MW621.77 g/mol
LogP6.51
Rot. Bonds12

About (3S,5S)-5-[3-[2-(3-fluoroazetidin-1-yl)ethyl]-4,5-dimethyl-6-oxopyridazin-1-yl]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-7-methyl-4-oxooctanoic acid

(3S,5S)-5-[3-[2-(3-fluoroazetidin-1-yl)ethyl]-4,5-dimethyl-6-oxopyridazin-1-yl]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-7-methyl-4-oxooctanoic acid (PubChem CID 168984540) has the molecular formula C36H45F2N3O4 and a molecular weight of 621.77 g/mol. Its IUPAC name is (3S,5S)-5-[3-[2-(3-fluoroazetidin-1-yl)ethyl]-4,5-dimethyl-6-oxopyridazin-1-yl]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-7-methyl-4-oxooctanoic acid.

Molecular Properties

Compound Name(3S,5S)-5-[3-[2-(3-fluoroazetidin-1-yl)ethyl]-4,5-dimethyl-6-oxopyridazin-1-yl]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-7-methyl-4-oxooctanoic acid
PubChem CID168984540
Molecular FormulaC36H45F2N3O4
Molecular Weight621.77 g/mol
Exact Mass621.34
IUPAC Name(3S,5S)-5-[3-[2-(3-fluoroazetidin-1-yl)ethyl]-4,5-dimethyl-6-oxopyridazin-1-yl]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-7-methyl-4-oxooctanoic acid
SMILESCc1cc(C)c(-c2cc(C)c(F)c([C@H](CC(=O)O)C(=O)[C@H](CC(C)C)n3nc(CCN4CC(F)C4)c(C)c(C)c3=O)c2)c(C)c1
InChIInChI=1S/C36H45F2N3O4/c1-19(2)11-31(41-36(45)25(8)24(7)30(39-41)9-10-40-17-27(37)18-40)35(44)29(16-32(42)43)28-15-26(14-23(6)34(28)38)33-21(4)12-20(3)13-22(33)5/h12-15,19,27,29,31H,9-11,16-18H2,1-8H3,(H,42,43)/t29-,31-/m0/s1
InChIKeyKMSKNTXVNBSVPG-SMCANUKXSA-N
XLogP6.51
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.77
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S,5S)-5-[3-[2-(3-fluoroazetidin-1-yl)ethyl]-4,5-dimethyl-6-oxopyridazin-1-yl]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-7-methyl-4-oxooctanoic acid with MolForge

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Related Compounds

ethyl (3S)-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[(2S)-2-[3-[2-(3-methoxyazetidin-1-yl)ethyl]-4,5-dimethyl-6-oxopyridazin-1-yl]-4-methylpentanoyl]amino]propanoate
CID 170027102
(3S)-3-[[(2S)-3-cyclopropyl-2-[3-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-6-oxopyridazin-1-yl]propanoyl]amino]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoic acid
CID 170025615
(3S)-3-[[(2S)-2-[3-[2-(3-fluoroazetidin-1-yl)ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-methoxy-2,6-dimethylphenyl)-3-methylphenyl]propanoic acid
CID 168984521
(3S)-6-[3-fluoro-5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-8-methyl-5-oxononanoic acid
CID 160761611
(3S)-6-[3-fluoro-5-[2-(3-methoxyazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-8-methyl-5-oxononanoic acid
CID 160529470
(3S,7S)-3-[5-(2,6-dimethylphenyl)-2,3-difluorophenyl]-7-[3-[2-(3-fluoroazetidin-1-yl)ethyl]-5-methyl-6-oxopyridazin-1-yl]-9-methyl-6-oxodecanoic acid
CID 170027918
(3S)-3-[[(2S)-2-[3-[2-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]propanoic acid
CID 170025788
2-ethyl-2-[(S)-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]methyl]butanoic acid
CID 175781155
ethyl (3S,7S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-7-[3-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-5-methyl-6-oxopyridazin-1-yl]-9-methyl-6-oxodecanoate
CID 170028013
CID 174089736
CID 174089736
(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
(2S)-2-[3-[2-(3-fluoroazetidin-1-yl)ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanamide
CID 175920209

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-[3-[2-(3-fluoroazetidin-1-yl)ethyl]-4,5-dimethyl-6-oxopyridazin-1-yl]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-7-methyl-4-oxooctanoic acid?
The IUPAC name of (3S,5S)-5-[3-[2-(3-fluoroazetidin-1-yl)ethyl]-4,5-dimethyl-6-oxopyridazin-1-yl]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-7-methyl-4-oxooctanoic acid (CID 168984540) is (3S,5S)-5-[3-[2-(3-fluoroazetidin-1-yl)ethyl]-4,5-dimethyl-6-oxopyridazin-1-yl]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-7-methyl-4-oxooctanoic acid.
What is the SMILES notation for (3S,5S)-5-[3-[2-(3-fluoroazetidin-1-yl)ethyl]-4,5-dimethyl-6-oxopyridazin-1-yl]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-7-methyl-4-oxooctanoic acid?
The canonical SMILES for (3S,5S)-5-[3-[2-(3-fluoroazetidin-1-yl)ethyl]-4,5-dimethyl-6-oxopyridazin-1-yl]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-7-methyl-4-oxooctanoic acid is Cc1cc(C)c(-c2cc(C)c(F)c([C@H](CC(=O)O)C(=O)[C@H](CC(C)C)n3nc(CCN4CC(F)C4)c(C)c(C)c3=O)c2)c(C)c1.
What is the InChIKey of (3S,5S)-5-[3-[2-(3-fluoroazetidin-1-yl)ethyl]-4,5-dimethyl-6-oxopyridazin-1-yl]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-7-methyl-4-oxooctanoic acid?
The InChIKey is KMSKNTXVNBSVPG-SMCANUKXSA-N. The full InChI is InChI=1S/C36H45F2N3O4/c1-19(2)11-31(41-36(45)25(8)24(7)30(39-41)9-10-40-17-27(37)18-40)35(44)29(16-32(42)43)28-15-26(14-23(6)34(28)38)33-21(4)12-20(3)13-22(33)5/h12-15,19,27,29,31H,9-11,16-18H2,1-8H3,(H,42,43)/t29-,31-/m0/s1.
What are the key properties of (3S,5S)-5-[3-[2-(3-fluoroazetidin-1-yl)ethyl]-4,5-dimethyl-6-oxopyridazin-1-yl]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-7-methyl-4-oxooctanoic acid?
(3S,5S)-5-[3-[2-(3-fluoroazetidin-1-yl)ethyl]-4,5-dimethyl-6-oxopyridazin-1-yl]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-7-methyl-4-oxooctanoic acid has a molecular weight of 621.77 g/mol, XLogP of 6.51, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-[3-[2-(3-fluoroazetidin-1-yl)ethyl]-4,5-dimethyl-6-oxopyridazin-1-yl]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-7-methyl-4-oxooctanoic acid is sourced from PubChem (CID 168984540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).