2-[6-(ethylamino)-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(2-hydroxyethoxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one

C28H26F4N6O3 — CID 165411017

IUPAC2-[6-(ethylamino)-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(2-hydroxyethoxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCCNc1cc(-c2ccc(F)cc2-c2nncn2C)cc(N2Cc3c(cc(COCCO)cc3C(F)(F)F)C2=O)n1
InChIInChI=1S/C28H26F4N6O3/c1-3-33-24-10-17(19-5-4-18(29)12-20(19)26-36-34-15-37(26)2)11-25(35-24)38-13-22-21(27(38)40)8-16(14-41-7-6-39)9-23(22)28(30,31)32/h4-5,8-12,15,39H,3,6-7,13-14H2,1-2H3,(H,33,35)
InChIKeyHKTVPQIBMDBLGE-UHFFFAOYSA-N
MW570.55 g/mol
LogP4.80
Rot. Bonds9

About 2-[6-(ethylamino)-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(2-hydroxyethoxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one

2-[6-(ethylamino)-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(2-hydroxyethoxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 165411017) has the molecular formula C28H26F4N6O3 and a molecular weight of 570.55 g/mol. Its IUPAC name is 2-[6-(ethylamino)-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(2-hydroxyethoxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[6-(ethylamino)-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(2-hydroxyethoxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID165411017
Molecular FormulaC28H26F4N6O3
Molecular Weight570.55 g/mol
Exact Mass570.20
IUPAC Name2-[6-(ethylamino)-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(2-hydroxyethoxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCCNc1cc(-c2ccc(F)cc2-c2nncn2C)cc(N2Cc3c(cc(COCCO)cc3C(F)(F)F)C2=O)n1
InChIInChI=1S/C28H26F4N6O3/c1-3-33-24-10-17(19-5-4-18(29)12-20(19)26-36-34-15-37(26)2)11-25(35-24)38-13-22-21(27(38)40)8-16(14-41-7-6-39)9-23(22)28(30,31)32/h4-5,8-12,15,39H,3,6-7,13-14H2,1-2H3,(H,33,35)
InChIKeyHKTVPQIBMDBLGE-UHFFFAOYSA-N
XLogP4.80
TPSA105.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.55
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[6-(ethylamino)-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(2-hydroxyethoxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one with MolForge

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Related Compounds

CID 146559582
CID 146559582
CID 146559648
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CID 155190659
CID 163265561
CID 163265561
CID 163265656
CID 163265656
CID 163265765
CID 163265765
CID 164740500
CID 164740500
CID 166595865
CID 166595865
CID 166596102
CID 166596102
CID 166596222
CID 166596222
CID 166596362
CID 166596362
CID 166596576
CID 166596576

Frequently Asked Questions

What is the IUPAC name of 2-[6-(ethylamino)-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(2-hydroxyethoxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[6-(ethylamino)-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(2-hydroxyethoxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one (CID 165411017) is 2-[6-(ethylamino)-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(2-hydroxyethoxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[6-(ethylamino)-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(2-hydroxyethoxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[6-(ethylamino)-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(2-hydroxyethoxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one is CCNc1cc(-c2ccc(F)cc2-c2nncn2C)cc(N2Cc3c(cc(COCCO)cc3C(F)(F)F)C2=O)n1.
What is the InChIKey of 2-[6-(ethylamino)-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(2-hydroxyethoxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is HKTVPQIBMDBLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F4N6O3/c1-3-33-24-10-17(19-5-4-18(29)12-20(19)26-36-34-15-37(26)2)11-25(35-24)38-13-22-21(27(38)40)8-16(14-41-7-6-39)9-23(22)28(30,31)32/h4-5,8-12,15,39H,3,6-7,13-14H2,1-2H3,(H,33,35).
What are the key properties of 2-[6-(ethylamino)-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(2-hydroxyethoxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[6-(ethylamino)-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(2-hydroxyethoxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 570.55 g/mol, XLogP of 4.80, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(ethylamino)-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(2-hydroxyethoxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 165411017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).