6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[6-(ethylamino)-4-[2-(4-methyl-1,5-dihydro-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C32H34F3N7O — CID 165411481

IUPAC6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[6-(ethylamino)-4-[2-(4-methyl-1,5-dihydro-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCCNc1cc(-c2ccccc2C2=NNCN2C)cc(N2Cc3c(cc(CN4CCC5(CC5)C4)cc3C(F)(F)F)C2=O)n1
InChIInChI=1S/C32H34F3N7O/c1-3-36-27-14-21(22-6-4-5-7-23(22)29-39-37-19-40(29)2)15-28(38-27)42-17-25-24(30(42)43)12-20(13-26(25)32(33,34)35)16-41-11-10-31(18-41)8-9-31/h4-7,12-15,37H,3,8-11,16-19H2,1-2H3,(H,36,38)
InChIKeyPSEIUGAMBSRFOV-UHFFFAOYSA-N
MW589.67 g/mol
LogP5.50
Rot. Bonds7

About 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[6-(ethylamino)-4-[2-(4-methyl-1,5-dihydro-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one

6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[6-(ethylamino)-4-[2-(4-methyl-1,5-dihydro-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 165411481) has the molecular formula C32H34F3N7O and a molecular weight of 589.67 g/mol. Its IUPAC name is 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[6-(ethylamino)-4-[2-(4-methyl-1,5-dihydro-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[6-(ethylamino)-4-[2-(4-methyl-1,5-dihydro-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID165411481
Molecular FormulaC32H34F3N7O
Molecular Weight589.67 g/mol
Exact Mass589.28
IUPAC Name6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[6-(ethylamino)-4-[2-(4-methyl-1,5-dihydro-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCCNc1cc(-c2ccccc2C2=NNCN2C)cc(N2Cc3c(cc(CN4CCC5(CC5)C4)cc3C(F)(F)F)C2=O)n1
InChIInChI=1S/C32H34F3N7O/c1-3-36-27-14-21(22-6-4-5-7-23(22)29-39-37-19-40(29)2)15-28(38-27)42-17-25-24(30(42)43)12-20(13-26(25)32(33,34)35)16-41-11-10-31(18-41)8-9-31/h4-7,12-15,37H,3,8-11,16-19H2,1-2H3,(H,36,38)
InChIKeyPSEIUGAMBSRFOV-UHFFFAOYSA-N
XLogP5.50
TPSA76.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.67
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[6-(ethylamino)-4-[2-(4-methyl-1,5-dihydro-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[6-(ethylamino)-4-[2-(4-methyl-1,5-dihydro-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[6-(ethylamino)-4-[2-(4-methyl-1,5-dihydro-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 165411481) is 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[6-(ethylamino)-4-[2-(4-methyl-1,5-dihydro-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[6-(ethylamino)-4-[2-(4-methyl-1,5-dihydro-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[6-(ethylamino)-4-[2-(4-methyl-1,5-dihydro-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is CCNc1cc(-c2ccccc2C2=NNCN2C)cc(N2Cc3c(cc(CN4CCC5(CC5)C4)cc3C(F)(F)F)C2=O)n1.
What is the InChIKey of 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[6-(ethylamino)-4-[2-(4-methyl-1,5-dihydro-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is PSEIUGAMBSRFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N7O/c1-3-36-27-14-21(22-6-4-5-7-23(22)29-39-37-19-40(29)2)15-28(38-27)42-17-25-24(30(42)43)12-20(13-26(25)32(33,34)35)16-41-11-10-31(18-41)8-9-31/h4-7,12-15,37H,3,8-11,16-19H2,1-2H3,(H,36,38).
What are the key properties of 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[6-(ethylamino)-4-[2-(4-methyl-1,5-dihydro-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[6-(ethylamino)-4-[2-(4-methyl-1,5-dihydro-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 589.67 g/mol, XLogP of 5.50, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[6-(ethylamino)-4-[2-(4-methyl-1,5-dihydro-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 165411481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).