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

C32H31F3N8O2 — CID 165410644

IUPAC4-[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
SMILESCCNc1cc(-c2ccc(C#N)cc2-c2nncn2C)cc(N2Cc3c(cc(COCC4(N)CCC4)cc3C(F)(F)F)C2=O)n1
InChIInChI=1S/C32H31F3N8O2/c1-3-38-27-12-21(22-6-5-19(14-36)9-23(22)29-41-39-18-42(29)2)13-28(40-27)43-15-25-24(30(43)44)10-20(11-26(25)32(33,34)35)16-45-17-31(37)7-4-8-31/h5-6,9-13,18H,3-4,7-8,15-17,37H2,1-2H3,(H,38,40)
InChIKeyYIYBQIBQFBQYKJ-UHFFFAOYSA-N
MW616.65 g/mol
LogP5.42
Rot. Bonds9

About 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

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 (PubChem CID 165410644) has the molecular formula C32H31F3N8O2 and a molecular weight of 616.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID165410644
Molecular FormulaC32H31F3N8O2
Molecular Weight616.65 g/mol
Exact Mass616.25
IUPAC Name4-[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
SMILESCCNc1cc(-c2ccc(C#N)cc2-c2nncn2C)cc(N2Cc3c(cc(COCC4(N)CCC4)cc3C(F)(F)F)C2=O)n1
InChIInChI=1S/C32H31F3N8O2/c1-3-38-27-12-21(22-6-5-19(14-36)9-23(22)29-41-39-18-42(29)2)13-28(40-27)43-15-25-24(30(43)44)10-20(11-26(25)32(33,34)35)16-45-17-31(37)7-4-8-31/h5-6,9-13,18H,3-4,7-8,15-17,37H2,1-2H3,(H,38,40)
InChIKeyYIYBQIBQFBQYKJ-UHFFFAOYSA-N
XLogP5.42
TPSA134.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.65
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCNc1cc(-c2ccc(C#N)cc2-c2nncn2C)cc(N2Cc3c(cc(COCC4(N)CCC4)cc3C(F)(F)F)C2=O)n1.
What is the InChIKey of 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?
The InChIKey is YIYBQIBQFBQYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N8O2/c1-3-38-27-12-21(22-6-5-19(14-36)9-23(22)29-41-39-18-42(29)2)13-28(40-27)43-15-25-24(30(43)44)10-20(11-26(25)32(33,34)35)16-45-17-31(37)7-4-8-31/h5-6,9-13,18H,3-4,7-8,15-17,37H2,1-2H3,(H,38,40).
What are the key properties of 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?
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 has a molecular weight of 616.65 g/mol, XLogP of 5.42, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165410644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).