6-[[(1-methylcyclobutyl)amino]methyl]-2-[6-(1-methylpyrazol-4-yl)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C32H35F3N8O — CID 164869023

IUPAC6-[[(1-methylcyclobutyl)amino]methyl]-2-[6-(1-methylpyrazol-4-yl)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCn1cc(-c2cc(C3(Cc4nncn4C)CCC3)cc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)n2)cn1
InChIInChI=1S/C32H35F3N8O/c1-30(6-4-7-30)36-15-20-10-23-24(25(11-20)32(33,34)35)18-43(29(23)44)27-13-22(12-26(39-27)21-16-38-42(3)17-21)31(8-5-9-31)14-28-40-37-19-41(28)2/h10-13,16-17,19,36H,4-9,14-15,18H2,1-3H3
InChIKeyUUWPGMZJZPJDQY-UHFFFAOYSA-N
MW604.68 g/mol
LogP5.49
Rot. Bonds8

About 6-[[(1-methylcyclobutyl)amino]methyl]-2-[6-(1-methylpyrazol-4-yl)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one

6-[[(1-methylcyclobutyl)amino]methyl]-2-[6-(1-methylpyrazol-4-yl)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 164869023) has the molecular formula C32H35F3N8O and a molecular weight of 604.68 g/mol. Its IUPAC name is 6-[[(1-methylcyclobutyl)amino]methyl]-2-[6-(1-methylpyrazol-4-yl)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[[(1-methylcyclobutyl)amino]methyl]-2-[6-(1-methylpyrazol-4-yl)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID164869023
Molecular FormulaC32H35F3N8O
Molecular Weight604.68 g/mol
Exact Mass604.29
IUPAC Name6-[[(1-methylcyclobutyl)amino]methyl]-2-[6-(1-methylpyrazol-4-yl)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCn1cc(-c2cc(C3(Cc4nncn4C)CCC3)cc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)n2)cn1
InChIInChI=1S/C32H35F3N8O/c1-30(6-4-7-30)36-15-20-10-23-24(25(11-20)32(33,34)35)18-43(29(23)44)27-13-22(12-26(39-27)21-16-38-42(3)17-21)31(8-5-9-31)14-28-40-37-19-41(28)2/h10-13,16-17,19,36H,4-9,14-15,18H2,1-3H3
InChIKeyUUWPGMZJZPJDQY-UHFFFAOYSA-N
XLogP5.49
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.68
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[[(1-methylcyclobutyl)amino]methyl]-2-[6-(1-methylpyrazol-4-yl)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1-methylcyclobutyl)amino]methyl]-2-[6-(1-methylpyrazol-4-yl)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 6-[[(1-methylcyclobutyl)amino]methyl]-2-[6-(1-methylpyrazol-4-yl)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 164869023) is 6-[[(1-methylcyclobutyl)amino]methyl]-2-[6-(1-methylpyrazol-4-yl)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 6-[[(1-methylcyclobutyl)amino]methyl]-2-[6-(1-methylpyrazol-4-yl)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 6-[[(1-methylcyclobutyl)amino]methyl]-2-[6-(1-methylpyrazol-4-yl)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is Cn1cc(-c2cc(C3(Cc4nncn4C)CCC3)cc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)n2)cn1.
What is the InChIKey of 6-[[(1-methylcyclobutyl)amino]methyl]-2-[6-(1-methylpyrazol-4-yl)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is UUWPGMZJZPJDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N8O/c1-30(6-4-7-30)36-15-20-10-23-24(25(11-20)32(33,34)35)18-43(29(23)44)27-13-22(12-26(39-27)21-16-38-42(3)17-21)31(8-5-9-31)14-28-40-37-19-41(28)2/h10-13,16-17,19,36H,4-9,14-15,18H2,1-3H3.
What are the key properties of 6-[[(1-methylcyclobutyl)amino]methyl]-2-[6-(1-methylpyrazol-4-yl)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
6-[[(1-methylcyclobutyl)amino]methyl]-2-[6-(1-methylpyrazol-4-yl)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 604.68 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1-methylcyclobutyl)amino]methyl]-2-[6-(1-methylpyrazol-4-yl)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 164869023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).