2-[5-(ethylamino)-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one

C26H22F4N6O2 — CID 165410599

IUPAC2-[5-(ethylamino)-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCCNc1cnc(N2Cc3c(cc(CO)cc3C(F)(F)F)C2=O)cc1-c1ccc(F)cc1-c1nncn1C
InChIInChI=1S/C26H22F4N6O2/c1-3-31-22-10-32-23(9-17(22)16-5-4-15(27)8-18(16)24-34-33-13-35(24)2)36-11-20-19(25(36)38)6-14(12-37)7-21(20)26(28,29)30/h4-10,13,31,37H,3,11-12H2,1-2H3
InChIKeyGEMGZNGHLDLBGP-UHFFFAOYSA-N
MW526.49 g/mol
LogP4.79
Rot. Bonds6

About 2-[5-(ethylamino)-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one

2-[5-(ethylamino)-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 165410599) has the molecular formula C26H22F4N6O2 and a molecular weight of 526.49 g/mol. Its IUPAC name is 2-[5-(ethylamino)-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[5-(ethylamino)-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID165410599
Molecular FormulaC26H22F4N6O2
Molecular Weight526.49 g/mol
Exact Mass526.17
IUPAC Name2-[5-(ethylamino)-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCCNc1cnc(N2Cc3c(cc(CO)cc3C(F)(F)F)C2=O)cc1-c1ccc(F)cc1-c1nncn1C
InChIInChI=1S/C26H22F4N6O2/c1-3-31-22-10-32-23(9-17(22)16-5-4-15(27)8-18(16)24-34-33-13-35(24)2)36-11-20-19(25(36)38)6-14(12-37)7-21(20)26(28,29)30/h4-10,13,31,37H,3,11-12H2,1-2H3
InChIKeyGEMGZNGHLDLBGP-UHFFFAOYSA-N
XLogP4.79
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.49
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[5-(ethylamino)-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(ethylamino)-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[5-(ethylamino)-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one (CID 165410599) is 2-[5-(ethylamino)-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[5-(ethylamino)-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[5-(ethylamino)-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one is CCNc1cnc(N2Cc3c(cc(CO)cc3C(F)(F)F)C2=O)cc1-c1ccc(F)cc1-c1nncn1C.
What is the InChIKey of 2-[5-(ethylamino)-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is GEMGZNGHLDLBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4N6O2/c1-3-31-22-10-32-23(9-17(22)16-5-4-15(27)8-18(16)24-34-33-13-35(24)2)36-11-20-19(25(36)38)6-14(12-37)7-21(20)26(28,29)30/h4-10,13,31,37H,3,11-12H2,1-2H3.
What are the key properties of 2-[5-(ethylamino)-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[5-(ethylamino)-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 526.49 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(ethylamino)-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 165410599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).