tert-butyl N-[2-[6-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-3-oxo-1H-isoindol-2-yl]-2-cyclopropylethyl]carbamate

C25H27F3N6O3 — CID 146600205

IUPACtert-butyl N-[2-[6-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-3-oxo-1H-isoindol-2-yl]-2-cyclopropylethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(C1CC1)N1Cc2cc(-c3cnc4c(N)nc(C(F)(F)F)cn34)ccc2C1=O
InChIInChI=1S/C25H27F3N6O3/c1-24(2,3)37-23(36)31-10-17(13-4-5-13)34-11-15-8-14(6-7-16(15)22(34)35)18-9-30-21-20(29)32-19(12-33(18)21)25(26,27)28/h6-9,12-13,17H,4-5,10-11H2,1-3H3,(H2,29,32)(H,31,36)
InChIKeyJXDFRFZKTPKUPU-UHFFFAOYSA-N
MW516.52 g/mol
LogP4.26
Rot. Bonds5

About tert-butyl N-[2-[6-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-3-oxo-1H-isoindol-2-yl]-2-cyclopropylethyl]carbamate

tert-butyl N-[2-[6-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-3-oxo-1H-isoindol-2-yl]-2-cyclopropylethyl]carbamate (PubChem CID 146600205) has the molecular formula C25H27F3N6O3 and a molecular weight of 516.52 g/mol. Its IUPAC name is tert-butyl N-[2-[6-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-3-oxo-1H-isoindol-2-yl]-2-cyclopropylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[6-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-3-oxo-1H-isoindol-2-yl]-2-cyclopropylethyl]carbamate
PubChem CID146600205
Molecular FormulaC25H27F3N6O3
Molecular Weight516.52 g/mol
Exact Mass516.21
IUPAC Nametert-butyl N-[2-[6-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-3-oxo-1H-isoindol-2-yl]-2-cyclopropylethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(C1CC1)N1Cc2cc(-c3cnc4c(N)nc(C(F)(F)F)cn34)ccc2C1=O
InChIInChI=1S/C25H27F3N6O3/c1-24(2,3)37-23(36)31-10-17(13-4-5-13)34-11-15-8-14(6-7-16(15)22(34)35)18-9-30-21-20(29)32-19(12-33(18)21)25(26,27)28/h6-9,12-13,17H,4-5,10-11H2,1-3H3,(H2,29,32)(H,31,36)
InChIKeyJXDFRFZKTPKUPU-UHFFFAOYSA-N
XLogP4.26
TPSA114.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.52
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[2-[6-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-3-oxo-1H-isoindol-2-yl]-2-cyclopropylethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[6-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-3-oxo-1H-isoindol-2-yl]-2-cyclopropylethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[6-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-3-oxo-1H-isoindol-2-yl]-2-cyclopropylethyl]carbamate (CID 146600205) is tert-butyl N-[2-[6-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-3-oxo-1H-isoindol-2-yl]-2-cyclopropylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[6-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-3-oxo-1H-isoindol-2-yl]-2-cyclopropylethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[6-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-3-oxo-1H-isoindol-2-yl]-2-cyclopropylethyl]carbamate is CC(C)(C)OC(=O)NCC(C1CC1)N1Cc2cc(-c3cnc4c(N)nc(C(F)(F)F)cn34)ccc2C1=O.
What is the InChIKey of tert-butyl N-[2-[6-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-3-oxo-1H-isoindol-2-yl]-2-cyclopropylethyl]carbamate?
The InChIKey is JXDFRFZKTPKUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O3/c1-24(2,3)37-23(36)31-10-17(13-4-5-13)34-11-15-8-14(6-7-16(15)22(34)35)18-9-30-21-20(29)32-19(12-33(18)21)25(26,27)28/h6-9,12-13,17H,4-5,10-11H2,1-3H3,(H2,29,32)(H,31,36).
What are the key properties of tert-butyl N-[2-[6-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-3-oxo-1H-isoindol-2-yl]-2-cyclopropylethyl]carbamate?
tert-butyl N-[2-[6-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-3-oxo-1H-isoindol-2-yl]-2-cyclopropylethyl]carbamate has a molecular weight of 516.52 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[6-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-3-oxo-1H-isoindol-2-yl]-2-cyclopropylethyl]carbamate is sourced from PubChem (CID 146600205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).