2-[3-[3-[4-[2-[acetyl(ethyl)amino]ethoxy]-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propoxy]-1-methylpyrazol-4-yl]acetic acid

C27H30ClF3N4O6 — CID 91149892

IUPAC2-[3-[3-[4-[2-[acetyl(ethyl)amino]ethoxy]-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propoxy]-1-methylpyrazol-4-yl]acetic acid
SMILESCCN(CCOc1ccc(CCCOc2nn(C)cc2CC(=O)O)c(Oc2ncc(C(F)(F)F)cc2Cl)c1)C(C)=O
InChIInChI=1S/C27H30ClF3N4O6/c1-4-35(17(2)36)9-11-39-21-8-7-18(6-5-10-40-25-19(12-24(37)38)16-34(3)33-25)23(14-21)41-26-22(28)13-20(15-32-26)27(29,30)31/h7-8,13-16H,4-6,9-12H2,1-3H3,(H,37,38)
InChIKeyLULSHCSRUAWSAP-UHFFFAOYSA-N
MW599.01 g/mol
LogP5.17
Rot. Bonds14

About 2-[3-[3-[4-[2-[acetyl(ethyl)amino]ethoxy]-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propoxy]-1-methylpyrazol-4-yl]acetic acid

2-[3-[3-[4-[2-[acetyl(ethyl)amino]ethoxy]-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propoxy]-1-methylpyrazol-4-yl]acetic acid (PubChem CID 91149892) has the molecular formula C27H30ClF3N4O6 and a molecular weight of 599.01 g/mol. Its IUPAC name is 2-[3-[3-[4-[2-[acetyl(ethyl)amino]ethoxy]-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propoxy]-1-methylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[3-[4-[2-[acetyl(ethyl)amino]ethoxy]-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propoxy]-1-methylpyrazol-4-yl]acetic acid
PubChem CID91149892
Molecular FormulaC27H30ClF3N4O6
Molecular Weight599.01 g/mol
Exact Mass598.18
IUPAC Name2-[3-[3-[4-[2-[acetyl(ethyl)amino]ethoxy]-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propoxy]-1-methylpyrazol-4-yl]acetic acid
SMILESCCN(CCOc1ccc(CCCOc2nn(C)cc2CC(=O)O)c(Oc2ncc(C(F)(F)F)cc2Cl)c1)C(C)=O
InChIInChI=1S/C27H30ClF3N4O6/c1-4-35(17(2)36)9-11-39-21-8-7-18(6-5-10-40-25-19(12-24(37)38)16-34(3)33-25)23(14-21)41-26-22(28)13-20(15-32-26)27(29,30)31/h7-8,13-16H,4-6,9-12H2,1-3H3,(H,37,38)
InChIKeyLULSHCSRUAWSAP-UHFFFAOYSA-N
XLogP5.17
TPSA116.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.01
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[4-[2-[acetyl(ethyl)amino]ethoxy]-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propoxy]-1-methylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[3-[3-[4-[2-[acetyl(ethyl)amino]ethoxy]-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propoxy]-1-methylpyrazol-4-yl]acetic acid (CID 91149892) is 2-[3-[3-[4-[2-[acetyl(ethyl)amino]ethoxy]-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propoxy]-1-methylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3-[3-[4-[2-[acetyl(ethyl)amino]ethoxy]-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propoxy]-1-methylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[3-[3-[4-[2-[acetyl(ethyl)amino]ethoxy]-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propoxy]-1-methylpyrazol-4-yl]acetic acid is CCN(CCOc1ccc(CCCOc2nn(C)cc2CC(=O)O)c(Oc2ncc(C(F)(F)F)cc2Cl)c1)C(C)=O.
What is the InChIKey of 2-[3-[3-[4-[2-[acetyl(ethyl)amino]ethoxy]-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propoxy]-1-methylpyrazol-4-yl]acetic acid?
The InChIKey is LULSHCSRUAWSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClF3N4O6/c1-4-35(17(2)36)9-11-39-21-8-7-18(6-5-10-40-25-19(12-24(37)38)16-34(3)33-25)23(14-21)41-26-22(28)13-20(15-32-26)27(29,30)31/h7-8,13-16H,4-6,9-12H2,1-3H3,(H,37,38).
What are the key properties of 2-[3-[3-[4-[2-[acetyl(ethyl)amino]ethoxy]-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propoxy]-1-methylpyrazol-4-yl]acetic acid?
2-[3-[3-[4-[2-[acetyl(ethyl)amino]ethoxy]-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propoxy]-1-methylpyrazol-4-yl]acetic acid has a molecular weight of 599.01 g/mol, XLogP of 5.17, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[4-[2-[acetyl(ethyl)amino]ethoxy]-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propoxy]-1-methylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 91149892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).