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

C27H25F3N6O2 — CID 165410581

IUPAC2-[6-(ethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(methoxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCCNc1cc(-c2ccccc2-c2nncn2C)cc(N2Cc3c(cc(COC)cc3C(F)(F)F)C2=O)n1
InChIInChI=1S/C27H25F3N6O2/c1-4-31-23-11-17(18-7-5-6-8-19(18)25-34-32-15-35(25)2)12-24(33-23)36-13-21-20(26(36)37)9-16(14-38-3)10-22(21)27(28,29)30/h5-12,15H,4,13-14H2,1-3H3,(H,31,33)
InChIKeyMGDQTALOGQVWPK-UHFFFAOYSA-N
MW522.53 g/mol
LogP5.30
Rot. Bonds7

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

2-[6-(ethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(methoxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 165410581) has the molecular formula C27H25F3N6O2 and a molecular weight of 522.53 g/mol. Its IUPAC name is 2-[6-(ethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(methoxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[6-(ethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(methoxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID165410581
Molecular FormulaC27H25F3N6O2
Molecular Weight522.53 g/mol
Exact Mass522.20
IUPAC Name2-[6-(ethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(methoxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCCNc1cc(-c2ccccc2-c2nncn2C)cc(N2Cc3c(cc(COC)cc3C(F)(F)F)C2=O)n1
InChIInChI=1S/C27H25F3N6O2/c1-4-31-23-11-17(18-7-5-6-8-19(18)25-34-32-15-35(25)2)12-24(33-23)36-13-21-20(26(36)37)9-16(14-38-3)10-22(21)27(28,29)30/h5-12,15H,4,13-14H2,1-3H3,(H,31,33)
InChIKeyMGDQTALOGQVWPK-UHFFFAOYSA-N
XLogP5.30
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.53
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(ethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(methoxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[6-(ethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(methoxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one (CID 165410581) is 2-[6-(ethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(methoxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[6-(ethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(methoxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[6-(ethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(methoxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one is CCNc1cc(-c2ccccc2-c2nncn2C)cc(N2Cc3c(cc(COC)cc3C(F)(F)F)C2=O)n1.
What is the InChIKey of 2-[6-(ethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(methoxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is MGDQTALOGQVWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O2/c1-4-31-23-11-17(18-7-5-6-8-19(18)25-34-32-15-35(25)2)12-24(33-23)36-13-21-20(26(36)37)9-16(14-38-3)10-22(21)27(28,29)30/h5-12,15H,4,13-14H2,1-3H3,(H,31,33).
What are the key properties of 2-[6-(ethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(methoxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[6-(ethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(methoxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 522.53 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(ethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(methoxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 165410581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).