(3R)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(3-fluoro-2,4,6-trimethylphenyl)-3-methylphenyl]-3-hydroxypropanoic acid

C36H42F5N3O5 — CID 174014213

IUPAC(3R)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(3-fluoro-2,4,6-trimethylphenyl)-3-methylphenyl]-3-hydroxypropanoic acid
SMILESCc1cc(-c2c(C)cc(C)c(F)c2C)cc([C@](O)(CC(=O)O)NC(=O)C(CC(C)C)n2cc(CCN3CCC3)c(C(F)(F)F)cc2=O)c1F
InChIInChI=1S/C36H42F5N3O5/c1-19(2)12-28(44-18-24(8-11-43-9-7-10-43)26(16-29(44)45)36(39,40)41)34(48)42-35(49,17-30(46)47)27-15-25(14-22(5)33(27)38)31-20(3)13-21(4)32(37)23(31)6/h13-16,18-19,28,49H,7-12,17H2,1-6H3,(H,42,48)(H,46,47)/t28?,35-/m1/s1
InChIKeyPFGHIXQZTYKYJK-LJDFVPJLSA-N
MW691.74 g/mol
LogP6.32
Rot. Bonds12

About (3R)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(3-fluoro-2,4,6-trimethylphenyl)-3-methylphenyl]-3-hydroxypropanoic acid

(3R)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(3-fluoro-2,4,6-trimethylphenyl)-3-methylphenyl]-3-hydroxypropanoic acid (PubChem CID 174014213) has the molecular formula C36H42F5N3O5 and a molecular weight of 691.74 g/mol. Its IUPAC name is (3R)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(3-fluoro-2,4,6-trimethylphenyl)-3-methylphenyl]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(3R)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(3-fluoro-2,4,6-trimethylphenyl)-3-methylphenyl]-3-hydroxypropanoic acid
PubChem CID174014213
Molecular FormulaC36H42F5N3O5
Molecular Weight691.74 g/mol
Exact Mass691.30
IUPAC Name(3R)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(3-fluoro-2,4,6-trimethylphenyl)-3-methylphenyl]-3-hydroxypropanoic acid
SMILESCc1cc(-c2c(C)cc(C)c(F)c2C)cc([C@](O)(CC(=O)O)NC(=O)C(CC(C)C)n2cc(CCN3CCC3)c(C(F)(F)F)cc2=O)c1F
InChIInChI=1S/C36H42F5N3O5/c1-19(2)12-28(44-18-24(8-11-43-9-7-10-43)26(16-29(44)45)36(39,40)41)34(48)42-35(49,17-30(46)47)27-15-25(14-22(5)33(27)38)31-20(3)13-21(4)32(37)23(31)6/h13-16,18-19,28,49H,7-12,17H2,1-6H3,(H,42,48)(H,46,47)/t28?,35-/m1/s1
InChIKeyPFGHIXQZTYKYJK-LJDFVPJLSA-N
XLogP6.32
TPSA111.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.74
LogP ≤ 56.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (3R)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(3-fluoro-2,4,6-trimethylphenyl)-3-methylphenyl]-3-hydroxypropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(3-fluoro-2,4,6-trimethylphenyl)-3-methylphenyl]-3-hydroxypropanoic acid?
The IUPAC name of (3R)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(3-fluoro-2,4,6-trimethylphenyl)-3-methylphenyl]-3-hydroxypropanoic acid (CID 174014213) is (3R)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(3-fluoro-2,4,6-trimethylphenyl)-3-methylphenyl]-3-hydroxypropanoic acid.
What is the SMILES notation for (3R)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(3-fluoro-2,4,6-trimethylphenyl)-3-methylphenyl]-3-hydroxypropanoic acid?
The canonical SMILES for (3R)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(3-fluoro-2,4,6-trimethylphenyl)-3-methylphenyl]-3-hydroxypropanoic acid is Cc1cc(-c2c(C)cc(C)c(F)c2C)cc([C@](O)(CC(=O)O)NC(=O)C(CC(C)C)n2cc(CCN3CCC3)c(C(F)(F)F)cc2=O)c1F.
What is the InChIKey of (3R)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(3-fluoro-2,4,6-trimethylphenyl)-3-methylphenyl]-3-hydroxypropanoic acid?
The InChIKey is PFGHIXQZTYKYJK-LJDFVPJLSA-N. The full InChI is InChI=1S/C36H42F5N3O5/c1-19(2)12-28(44-18-24(8-11-43-9-7-10-43)26(16-29(44)45)36(39,40)41)34(48)42-35(49,17-30(46)47)27-15-25(14-22(5)33(27)38)31-20(3)13-21(4)32(37)23(31)6/h13-16,18-19,28,49H,7-12,17H2,1-6H3,(H,42,48)(H,46,47)/t28?,35-/m1/s1.
What are the key properties of (3R)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(3-fluoro-2,4,6-trimethylphenyl)-3-methylphenyl]-3-hydroxypropanoic acid?
(3R)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(3-fluoro-2,4,6-trimethylphenyl)-3-methylphenyl]-3-hydroxypropanoic acid has a molecular weight of 691.74 g/mol, XLogP of 6.32, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(3-fluoro-2,4,6-trimethylphenyl)-3-methylphenyl]-3-hydroxypropanoic acid is sourced from PubChem (CID 174014213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).