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

C22H29BrF3N5O3 — CID 164793766

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

tert-butyl N-[4-[1-bromo-3-propan-2-yl-8-[(2,2,2-trifluoroacetyl)amino]imidazo[1,5-a]pyrazin-5-yl]cyclohexyl]carbamate (PubChem CID 164793766) has the molecular formula C22H29BrF3N5O3 and a molecular weight of 548.40 g/mol. Its IUPAC name is tert-butyl N-[4-[1-bromo-3-propan-2-yl-8-[(2,2,2-trifluoroacetyl)amino]imidazo[1,5-a]pyrazin-5-yl]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[1-bromo-3-propan-2-yl-8-[(2,2,2-trifluoroacetyl)amino]imidazo[1,5-a]pyrazin-5-yl]cyclohexyl]carbamate
• PubChem CID: 164793766
• Molecular Formula: C22H29BrF3N5O3
• Molecular Weight: 548.40 g/mol
• Exact Mass: 547.14
• IUPAC Name: tert-butyl N-[4-[1-bromo-3-propan-2-yl-8-[(2,2,2-trifluoroacetyl)amino]imidazo[1,5-a]pyrazin-5-yl]cyclohexyl]carbamate
• SMILES: CC(C)c1nc(Br)c2c(NC(=O)C(F)(F)F)ncc(C3CCC(NC(=O)OC(C)(C)C)CC3)n12
• InChI: InChI=1S/C22H29BrF3N5O3/c1-11(2)18-29-16(23)15-17(30-19(32)22(24,25)26)27-10-14(31(15)18)12-6-8-13(9-7-12)28-20(33)34-21(3,4)5/h10-13H,6-9H2,1-5H3,(H,28,33)(H,27,30,32)
• InChIKey: ZWYPLMFFDWVOCV-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 97.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.40
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[1-bromo-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-[1-bromo-3-propan-2-yl-8-[(2,2,2-trifluoroacetyl)amino]imidazo[1,5-a]pyrazin-5-yl]cyclohexyl]carbamate (CID 164793766) is tert-butyl N-[4-[1-bromo-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-[1-bromo-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-[1-bromo-3-propan-2-yl-8-[(2,2,2-trifluoroacetyl)amino]imidazo[1,5-a]pyrazin-5-yl]cyclohexyl]carbamate is CC(C)c1nc(Br)c2c(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-[1-bromo-3-propan-2-yl-8-[(2,2,2-trifluoroacetyl)amino]imidazo[1,5-a]pyrazin-5-yl]cyclohexyl]carbamate?

The InChIKey is ZWYPLMFFDWVOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrF3N5O3/c1-11(2)18-29-16(23)15-17(30-19(32)22(24,25)26)27-10-14(31(15)18)12-6-8-13(9-7-12)28-20(33)34-21(3,4)5/h10-13H,6-9H2,1-5H3,(H,28,33)(H,27,30,32).

What are the key properties of tert-butyl N-[4-[1-bromo-3-propan-2-yl-8-[(2,2,2-trifluoroacetyl)amino]imidazo[1,5-a]pyrazin-5-yl]cyclohexyl]carbamate?

tert-butyl N-[4-[1-bromo-3-propan-2-yl-8-[(2,2,2-trifluoroacetyl)amino]imidazo[1,5-a]pyrazin-5-yl]cyclohexyl]carbamate has a molecular weight of 548.40 g/mol, XLogP of 5.67, 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-[1-bromo-3-propan-2-yl-8-[(2,2,2-trifluoroacetyl)amino]imidazo[1,5-a]pyrazin-5-yl]cyclohexyl]carbamate is sourced from PubChem (CID 164793766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).