tert-butyl N-[4-[3-propan-2-yl-8-[(2,2,2-trifluoroacetyl)amino]imidazo[1,5-a]pyrazin-5-yl]cyclohexyl]carbamate

C22H30F3N5O3 — CID 154694562

IUPACtert-butyl N-[4-[3-propan-2-yl-8-[(2,2,2-trifluoroacetyl)amino]imidazo[1,5-a]pyrazin-5-yl]cyclohexyl]carbamate
SMILESCC(C)c1ncc2c(NC(=O)C(F)(F)F)ncc(C3CCC(NC(=O)OC(C)(C)C)CC3)n12
InChIInChI=1S/C22H30F3N5O3/c1-12(2)18-27-11-16-17(29-19(31)22(23,24)25)26-10-15(30(16)18)13-6-8-14(9-7-13)28-20(32)33-21(3,4)5/h10-14H,6-9H2,1-5H3,(H,28,32)(H,26,29,31)
InChIKeyHUQHDEKYFKVBPC-UHFFFAOYSA-N
MW469.51 g/mol
LogP4.90
Rot. Bonds4

About tert-butyl N-[4-[3-propan-2-yl-8-[(2,2,2-trifluoroacetyl)amino]imidazo[1,5-a]pyrazin-5-yl]cyclohexyl]carbamate

tert-butyl N-[4-[3-propan-2-yl-8-[(2,2,2-trifluoroacetyl)amino]imidazo[1,5-a]pyrazin-5-yl]cyclohexyl]carbamate (PubChem CID 154694562) has the molecular formula C22H30F3N5O3 and a molecular weight of 469.51 g/mol. Its IUPAC name is tert-butyl N-[4-[3-propan-2-yl-8-[(2,2,2-trifluoroacetyl)amino]imidazo[1,5-a]pyrazin-5-yl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[3-propan-2-yl-8-[(2,2,2-trifluoroacetyl)amino]imidazo[1,5-a]pyrazin-5-yl]cyclohexyl]carbamate
PubChem CID154694562
Molecular FormulaC22H30F3N5O3
Molecular Weight469.51 g/mol
Exact Mass469.23
IUPAC Nametert-butyl N-[4-[3-propan-2-yl-8-[(2,2,2-trifluoroacetyl)amino]imidazo[1,5-a]pyrazin-5-yl]cyclohexyl]carbamate
SMILESCC(C)c1ncc2c(NC(=O)C(F)(F)F)ncc(C3CCC(NC(=O)OC(C)(C)C)CC3)n12
InChIInChI=1S/C22H30F3N5O3/c1-12(2)18-27-11-16-17(29-19(31)22(23,24)25)26-10-15(30(16)18)13-6-8-14(9-7-13)28-20(32)33-21(3,4)5/h10-14H,6-9H2,1-5H3,(H,28,32)(H,26,29,31)
InChIKeyHUQHDEKYFKVBPC-UHFFFAOYSA-N
XLogP4.90
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.51
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3-propan-2-yl-8-[(2,2,2-trifluoroacetyl)amino]imidazo[1,5-a]pyrazin-5-yl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[3-propan-2-yl-8-[(2,2,2-trifluoroacetyl)amino]imidazo[1,5-a]pyrazin-5-yl]cyclohexyl]carbamate (CID 154694562) is tert-butyl N-[4-[3-propan-2-yl-8-[(2,2,2-trifluoroacetyl)amino]imidazo[1,5-a]pyrazin-5-yl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[3-propan-2-yl-8-[(2,2,2-trifluoroacetyl)amino]imidazo[1,5-a]pyrazin-5-yl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[3-propan-2-yl-8-[(2,2,2-trifluoroacetyl)amino]imidazo[1,5-a]pyrazin-5-yl]cyclohexyl]carbamate is CC(C)c1ncc2c(NC(=O)C(F)(F)F)ncc(C3CCC(NC(=O)OC(C)(C)C)CC3)n12.
What is the InChIKey of tert-butyl N-[4-[3-propan-2-yl-8-[(2,2,2-trifluoroacetyl)amino]imidazo[1,5-a]pyrazin-5-yl]cyclohexyl]carbamate?
The InChIKey is HUQHDEKYFKVBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F3N5O3/c1-12(2)18-27-11-16-17(29-19(31)22(23,24)25)26-10-15(30(16)18)13-6-8-14(9-7-13)28-20(32)33-21(3,4)5/h10-14H,6-9H2,1-5H3,(H,28,32)(H,26,29,31).
What are the key properties of tert-butyl N-[4-[3-propan-2-yl-8-[(2,2,2-trifluoroacetyl)amino]imidazo[1,5-a]pyrazin-5-yl]cyclohexyl]carbamate?
tert-butyl N-[4-[3-propan-2-yl-8-[(2,2,2-trifluoroacetyl)amino]imidazo[1,5-a]pyrazin-5-yl]cyclohexyl]carbamate has a molecular weight of 469.51 g/mol, XLogP of 4.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[3-propan-2-yl-8-[(2,2,2-trifluoroacetyl)amino]imidazo[1,5-a]pyrazin-5-yl]cyclohexyl]carbamate is sourced from PubChem (CID 154694562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).