(3S)-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-methylphenyl]-3-[[2-[4-[2-(3-fluoroazetidin-1-yl)ethyl]-5-methyl-2-pyridinyl]-4-methylpentanoyl]amino]propanoic acid

C35H42F3N3O3 — CID 169089704

IUPAC(3S)-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-methylphenyl]-3-[[2-[4-[2-(3-fluoroazetidin-1-yl)ethyl]-5-methyl-2-pyridinyl]-4-methylpentanoyl]amino]propanoic acid
SMILESCc1cnc(C(CC(C)C)C(=O)N[C@@H](CC(=O)O)c2c(F)c(C)cc(-c3c(C)cccc3C)c2F)cc1CCN1CC(F)C1
InChIInChI=1S/C35H42F3N3O3/c1-19(2)12-26(28-14-24(23(6)16-39-28)10-11-41-17-25(36)18-41)35(44)40-29(15-30(42)43)32-33(37)22(5)13-27(34(32)38)31-20(3)8-7-9-21(31)4/h7-9,13-14,16,19,25-26,29H,10-12,15,17-18H2,1-6H3,(H,40,44)(H,42,43)/t26?,29-/m0/s1
InChIKeyCTFXUXZORFFICD-BTMGADRYSA-N
MW609.73 g/mol
LogP6.92
Rot. Bonds12

About (3S)-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-methylphenyl]-3-[[2-[4-[2-(3-fluoroazetidin-1-yl)ethyl]-5-methyl-2-pyridinyl]-4-methylpentanoyl]amino]propanoic acid

(3S)-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-methylphenyl]-3-[[2-[4-[2-(3-fluoroazetidin-1-yl)ethyl]-5-methyl-2-pyridinyl]-4-methylpentanoyl]amino]propanoic acid (PubChem CID 169089704) has the molecular formula C35H42F3N3O3 and a molecular weight of 609.73 g/mol. Its IUPAC name is (3S)-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-methylphenyl]-3-[[2-[4-[2-(3-fluoroazetidin-1-yl)ethyl]-5-methyl-2-pyridinyl]-4-methylpentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-methylphenyl]-3-[[2-[4-[2-(3-fluoroazetidin-1-yl)ethyl]-5-methyl-2-pyridinyl]-4-methylpentanoyl]amino]propanoic acid
PubChem CID169089704
Molecular FormulaC35H42F3N3O3
Molecular Weight609.73 g/mol
Exact Mass609.32
IUPAC Name(3S)-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-methylphenyl]-3-[[2-[4-[2-(3-fluoroazetidin-1-yl)ethyl]-5-methyl-2-pyridinyl]-4-methylpentanoyl]amino]propanoic acid
SMILESCc1cnc(C(CC(C)C)C(=O)N[C@@H](CC(=O)O)c2c(F)c(C)cc(-c3c(C)cccc3C)c2F)cc1CCN1CC(F)C1
InChIInChI=1S/C35H42F3N3O3/c1-19(2)12-26(28-14-24(23(6)16-39-28)10-11-41-17-25(36)18-41)35(44)40-29(15-30(42)43)32-33(37)22(5)13-27(34(32)38)31-20(3)8-7-9-21(31)4/h7-9,13-14,16,19,25-26,29H,10-12,15,17-18H2,1-6H3,(H,40,44)(H,42,43)/t26?,29-/m0/s1
InChIKeyCTFXUXZORFFICD-BTMGADRYSA-N
XLogP6.92
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.73
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

(3S)-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[(2S)-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxopyrimidin-1-yl]-4-methylpentanoyl]amino]propanoic acid
CID 169085211
3-[3-(2,6-dimethylphenyl)phenyl]-3-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid
CID 139579639
(3S)-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-methylphenyl]-3-[[(2S)-2-[5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-methyl-2-oxopyrimidin-1-yl]-4-methylpentyl]amino]propanoic acid
CID 175440567
(3S)-3-[3-(2,6-dimethylphenyl)-2,5,6-trifluorophenyl]-3-[[(2S)-2-[5-[2-(3-fluorocyclobutyl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid
CID 164800935
3-[5-(2,6-dimethylphenyl)-2-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxopyrimidin-1-yl]-4-methylpentanoyl]amino]propanoic acid
CID 175440575
(3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;methyl (3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoate
CID 158120675
ethyl (3S)-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-methylphenyl]-3-[[(2S)-2-[5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-2-oxo-4-propan-2-ylpyrimidin-1-yl]-4-methylpentanoyl]amino]propanoate
CID 169085274
(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
(3S)-3-[[(2S)-2-[3-(difluoromethyl)-5-[2-(3-fluoropyrrolidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-6-ethynyl-3-pyridinyl]propanoic acid
CID 176788900
(2S)-N-[(1S)-1-[3-(2,6-dimethylphenyl)phenyl]-3-oxobutyl]-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanamide
CID 157200642
(3S)-3-[[(2S)-2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-[4-(dimethylamino)-2,6-dimethylphenyl]-2,6-difluoro-5-methylphenyl]propanoic acid
CID 176905879
3-[[2-[5-[2-(3-ethynylazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-ethynyl-2,6-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid
CID 176788910

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-methylphenyl]-3-[[2-[4-[2-(3-fluoroazetidin-1-yl)ethyl]-5-methyl-2-pyridinyl]-4-methylpentanoyl]amino]propanoic acid?
The IUPAC name of (3S)-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-methylphenyl]-3-[[2-[4-[2-(3-fluoroazetidin-1-yl)ethyl]-5-methyl-2-pyridinyl]-4-methylpentanoyl]amino]propanoic acid (CID 169089704) is (3S)-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-methylphenyl]-3-[[2-[4-[2-(3-fluoroazetidin-1-yl)ethyl]-5-methyl-2-pyridinyl]-4-methylpentanoyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-methylphenyl]-3-[[2-[4-[2-(3-fluoroazetidin-1-yl)ethyl]-5-methyl-2-pyridinyl]-4-methylpentanoyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-methylphenyl]-3-[[2-[4-[2-(3-fluoroazetidin-1-yl)ethyl]-5-methyl-2-pyridinyl]-4-methylpentanoyl]amino]propanoic acid is Cc1cnc(C(CC(C)C)C(=O)N[C@@H](CC(=O)O)c2c(F)c(C)cc(-c3c(C)cccc3C)c2F)cc1CCN1CC(F)C1.
What is the InChIKey of (3S)-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-methylphenyl]-3-[[2-[4-[2-(3-fluoroazetidin-1-yl)ethyl]-5-methyl-2-pyridinyl]-4-methylpentanoyl]amino]propanoic acid?
The InChIKey is CTFXUXZORFFICD-BTMGADRYSA-N. The full InChI is InChI=1S/C35H42F3N3O3/c1-19(2)12-26(28-14-24(23(6)16-39-28)10-11-41-17-25(36)18-41)35(44)40-29(15-30(42)43)32-33(37)22(5)13-27(34(32)38)31-20(3)8-7-9-21(31)4/h7-9,13-14,16,19,25-26,29H,10-12,15,17-18H2,1-6H3,(H,40,44)(H,42,43)/t26?,29-/m0/s1.
What are the key properties of (3S)-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-methylphenyl]-3-[[2-[4-[2-(3-fluoroazetidin-1-yl)ethyl]-5-methyl-2-pyridinyl]-4-methylpentanoyl]amino]propanoic acid?
(3S)-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-methylphenyl]-3-[[2-[4-[2-(3-fluoroazetidin-1-yl)ethyl]-5-methyl-2-pyridinyl]-4-methylpentanoyl]amino]propanoic acid has a molecular weight of 609.73 g/mol, XLogP of 6.92, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-methylphenyl]-3-[[2-[4-[2-(3-fluoroazetidin-1-yl)ethyl]-5-methyl-2-pyridinyl]-4-methylpentanoyl]amino]propanoic acid is sourced from PubChem (CID 169089704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).