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

C27H27F3N8O3 — CID 165410971

IUPAC2-[6-amino-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-[(1-hydroxycyclobutyl)methoxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCn1cnnc1-c1cnn(C)c1-c1cc(N)nc(N2Cc3c(cc(COCC4(O)CCC4)cc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C27H27F3N8O3/c1-36-14-32-35-24(36)18-10-33-37(2)23(18)16-8-21(31)34-22(9-16)38-11-19-17(25(38)39)6-15(7-20(19)27(28,29)30)12-41-13-26(40)4-3-5-26/h6-10,14,40H,3-5,11-13H2,1-2H3,(H2,31,34)
InChIKeyJGKSUXOOWVEOSZ-UHFFFAOYSA-N
MW568.56 g/mol
LogP3.47
Rot. Bonds7

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

2-[6-amino-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-[(1-hydroxycyclobutyl)methoxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 165410971) has the molecular formula C27H27F3N8O3 and a molecular weight of 568.56 g/mol. Its IUPAC name is 2-[6-amino-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-[(1-hydroxycyclobutyl)methoxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[6-amino-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-[(1-hydroxycyclobutyl)methoxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID165410971
Molecular FormulaC27H27F3N8O3
Molecular Weight568.56 g/mol
Exact Mass568.22
IUPAC Name2-[6-amino-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-[(1-hydroxycyclobutyl)methoxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCn1cnnc1-c1cnn(C)c1-c1cc(N)nc(N2Cc3c(cc(COCC4(O)CCC4)cc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C27H27F3N8O3/c1-36-14-32-35-24(36)18-10-33-37(2)23(18)16-8-21(31)34-22(9-16)38-11-19-17(25(38)39)6-15(7-20(19)27(28,29)30)12-41-13-26(40)4-3-5-26/h6-10,14,40H,3-5,11-13H2,1-2H3,(H2,31,34)
InChIKeyJGKSUXOOWVEOSZ-UHFFFAOYSA-N
XLogP3.47
TPSA137.21 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.56
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Related Compounds

5-[4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-2-methylphenyl]-N-(imidazo[1,2-a]pyridin-6-ylmethyl)-N-methyl-1,3,4-oxadiazol-2-amine
CID 164628979
US11078204, Ex. No. 39
CID 146544788
N-[7-[3-(hydroxymethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide
CID 67064235
N-[6-(difluoromethoxymethyl)-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137367187
N-[6-(difluoromethoxymethyl)-2-(2-fluoro-3-hydroxy-3-methylbutyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137367188
5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-(1-cyclopropylethyl)-7-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)-3H-isoindol-1-one
CID 146544789
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
2-[6-amino-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde
CID 165410624
4-[2-[5-[(1-aminocyclobutyl)methoxymethyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-(ethylamino)-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
CID 165410644
2-[6-cyclopropyl-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-[[(1-hydroxycyclobutyl)methylamino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165410657
N-amino-5-[2-(ethylamino)-6-[5-[(2-hydroxy-2-methylpropoxy)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-N',1-dimethylpyrazole-4-carboximidamide
CID 165410680
2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-(propan-2-yloxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165410694

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-[(1-hydroxycyclobutyl)methoxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[6-amino-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-[(1-hydroxycyclobutyl)methoxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 165410971) is 2-[6-amino-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-[(1-hydroxycyclobutyl)methoxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[6-amino-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-[(1-hydroxycyclobutyl)methoxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[6-amino-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-[(1-hydroxycyclobutyl)methoxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one is Cn1cnnc1-c1cnn(C)c1-c1cc(N)nc(N2Cc3c(cc(COCC4(O)CCC4)cc3C(F)(F)F)C2=O)c1.
What is the InChIKey of 2-[6-amino-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-[(1-hydroxycyclobutyl)methoxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is JGKSUXOOWVEOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N8O3/c1-36-14-32-35-24(36)18-10-33-37(2)23(18)16-8-21(31)34-22(9-16)38-11-19-17(25(38)39)6-15(7-20(19)27(28,29)30)12-41-13-26(40)4-3-5-26/h6-10,14,40H,3-5,11-13H2,1-2H3,(H2,31,34).
What are the key properties of 2-[6-amino-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-[(1-hydroxycyclobutyl)methoxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[6-amino-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-[(1-hydroxycyclobutyl)methoxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 568.56 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-[(1-hydroxycyclobutyl)methoxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 165410971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).