tert-butyl N-[1-[[2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methoxymethyl]cyclobutyl]carbamate

C34H40F3N9O4 — CID 165411019

IUPACtert-butyl N-[1-[[2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methoxymethyl]cyclobutyl]carbamate
SMILESCCNc1cc(-c2c(-c3nncn3C)cnn2C)cc(N2Cc3c(cc(COCC4(NC(=O)OC(C)(C)C)CCC4)cc3C(F)(F)F)C2=O)n1
InChIInChI=1S/C34H40F3N9O4/c1-7-38-26-13-21(28-23(15-40-45(28)6)29-43-39-19-44(29)5)14-27(41-26)46-16-24-22(30(46)47)11-20(12-25(24)34(35,36)37)17-49-18-33(9-8-10-33)42-31(48)50-32(2,3)4/h11-15,19H,7-10,16-18H2,1-6H3,(H,38,41)(H,42,48)
InChIKeyXFXXDRGDZZULSQ-UHFFFAOYSA-N
MW695.75 g/mol
LogP5.85
Rot. Bonds10

About tert-butyl N-[1-[[2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methoxymethyl]cyclobutyl]carbamate

tert-butyl N-[1-[[2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methoxymethyl]cyclobutyl]carbamate (PubChem CID 165411019) has the molecular formula C34H40F3N9O4 and a molecular weight of 695.75 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methoxymethyl]cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methoxymethyl]cyclobutyl]carbamate
PubChem CID165411019
Molecular FormulaC34H40F3N9O4
Molecular Weight695.75 g/mol
Exact Mass695.32
IUPAC Nametert-butyl N-[1-[[2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methoxymethyl]cyclobutyl]carbamate
SMILESCCNc1cc(-c2c(-c3nncn3C)cnn2C)cc(N2Cc3c(cc(COCC4(NC(=O)OC(C)(C)C)CCC4)cc3C(F)(F)F)C2=O)n1
InChIInChI=1S/C34H40F3N9O4/c1-7-38-26-13-21(28-23(15-40-45(28)6)29-43-39-19-44(29)5)14-27(41-26)46-16-24-22(30(46)47)11-20(12-25(24)34(35,36)37)17-49-18-33(9-8-10-33)42-31(48)50-32(2,3)4/h11-15,19H,7-10,16-18H2,1-6H3,(H,38,41)(H,42,48)
InChIKeyXFXXDRGDZZULSQ-UHFFFAOYSA-N
XLogP5.85
TPSA141.32 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500695.75
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[1-[[2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methoxymethyl]cyclobutyl]carbamate with MolForge

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Related Compounds

(S)-3-(3-(4-(5-(2-hydroxyethylamino)-1,3,4-oxadiazol-2-yl)phenyl)pyrazolo[1,5-a]pyrimidin-5-yl)-4-isopropyloxazolidin-2-one
CID 68088822
tert-butyl N-[[6-(methoxymethyl)-1-oxo-2-[6-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]-3H-isoindol-4-yl]methyl]-N-methylcarbamate;1,1,1-trifluorobutane
CID 157038874
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
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
tert-butyl N-[1-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]methoxymethyl]cyclobutyl]carbamate
CID 165410742
2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[(1-methylpyrrolidin-2-yl)methoxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165410752
2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(3R)-pyrrolidin-3-yl]methoxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165410776
6-[(1-aminocyclobutyl)methoxymethyl]-2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165410871
6-[(1-aminocyclobutyl)methoxymethyl]-2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-3H-isoindol-1-one
CID 165410873

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methoxymethyl]cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methoxymethyl]cyclobutyl]carbamate (CID 165411019) is tert-butyl N-[1-[[2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methoxymethyl]cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methoxymethyl]cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methoxymethyl]cyclobutyl]carbamate is CCNc1cc(-c2c(-c3nncn3C)cnn2C)cc(N2Cc3c(cc(COCC4(NC(=O)OC(C)(C)C)CCC4)cc3C(F)(F)F)C2=O)n1.
What is the InChIKey of tert-butyl N-[1-[[2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methoxymethyl]cyclobutyl]carbamate?
The InChIKey is XFXXDRGDZZULSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40F3N9O4/c1-7-38-26-13-21(28-23(15-40-45(28)6)29-43-39-19-44(29)5)14-27(41-26)46-16-24-22(30(46)47)11-20(12-25(24)34(35,36)37)17-49-18-33(9-8-10-33)42-31(48)50-32(2,3)4/h11-15,19H,7-10,16-18H2,1-6H3,(H,38,41)(H,42,48).
What are the key properties of tert-butyl N-[1-[[2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methoxymethyl]cyclobutyl]carbamate?
tert-butyl N-[1-[[2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methoxymethyl]cyclobutyl]carbamate has a molecular weight of 695.75 g/mol, XLogP of 5.85, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methoxymethyl]cyclobutyl]carbamate is sourced from PubChem (CID 165411019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).