2-[6-(cyclobutylmethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C26H25F3N8O — CID 171515881

IUPAC2-[6-(cyclobutylmethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCn1cnnc1-c1cnn(C)c1-c1cc(NCC2CCC2)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C26H25F3N8O/c1-35-14-31-34-24(35)18-12-32-36(2)23(18)16-9-21(30-11-15-5-3-6-15)33-22(10-16)37-13-19-17(25(37)38)7-4-8-20(19)26(27,28)29/h4,7-10,12,14-15H,3,5-6,11,13H2,1-2H3,(H,30,33)
InChIKeyJDVUOKWGSDDMNX-UHFFFAOYSA-N
MW522.54 g/mol
LogP4.67
Rot. Bonds6

About 2-[6-(cyclobutylmethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one

2-[6-(cyclobutylmethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 171515881) has the molecular formula C26H25F3N8O and a molecular weight of 522.54 g/mol. Its IUPAC name is 2-[6-(cyclobutylmethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[6-(cyclobutylmethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID171515881
Molecular FormulaC26H25F3N8O
Molecular Weight522.54 g/mol
Exact Mass522.21
IUPAC Name2-[6-(cyclobutylmethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCn1cnnc1-c1cnn(C)c1-c1cc(NCC2CCC2)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C26H25F3N8O/c1-35-14-31-34-24(35)18-12-32-36(2)23(18)16-9-21(30-11-15-5-3-6-15)33-22(10-16)37-13-19-17(25(37)38)7-4-8-20(19)26(27,28)29/h4,7-10,12,14-15H,3,5-6,11,13H2,1-2H3,(H,30,33)
InChIKeyJDVUOKWGSDDMNX-UHFFFAOYSA-N
XLogP4.67
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.54
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[6-(cyclobutylmethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(cyclobutylmethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[6-(cyclobutylmethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 171515881) is 2-[6-(cyclobutylmethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[6-(cyclobutylmethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[6-(cyclobutylmethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is Cn1cnnc1-c1cnn(C)c1-c1cc(NCC2CCC2)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1.
What is the InChIKey of 2-[6-(cyclobutylmethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is JDVUOKWGSDDMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N8O/c1-35-14-31-34-24(35)18-12-32-36(2)23(18)16-9-21(30-11-15-5-3-6-15)33-22(10-16)37-13-19-17(25(37)38)7-4-8-20(19)26(27,28)29/h4,7-10,12,14-15H,3,5-6,11,13H2,1-2H3,(H,30,33).
What are the key properties of 2-[6-(cyclobutylmethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[6-(cyclobutylmethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 522.54 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(cyclobutylmethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 171515881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).