tert-butyl N-[1-(3-methyl-5-oxo-2H-pyrrol-1-yl)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate

C20H27F3N6O4 — CID 66969870

About tert-butyl N-[1-(3-methyl-5-oxo-2H-pyrrol-1-yl)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate

tert-butyl N-[1-(3-methyl-5-oxo-2H-pyrrol-1-yl)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate (PubChem CID 66969870) has the molecular formula C20H27F3N6O4 and a molecular weight of 472.47 g/mol. Its IUPAC name is tert-butyl N-[1-(3-methyl-5-oxo-2H-pyrrol-1-yl)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-(3-methyl-5-oxo-2H-pyrrol-1-yl)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate
• PubChem CID: 66969870
• Molecular Formula: C20H27F3N6O4
• Molecular Weight: 472.47 g/mol
• Exact Mass: 472.20
• IUPAC Name: tert-butyl N-[1-(3-methyl-5-oxo-2H-pyrrol-1-yl)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate
• SMILES: CC1=CC(=O)N(CC(CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)NC(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C20H27F3N6O4/c1-12-7-15(30)28(9-12)10-13(24-18(32)33-19(2,3)4)8-16(31)27-5-6-29-14(11-27)25-26-17(29)20(21,22)23/h7,13H,5-6,8-11H2,1-4H3,(H,24,32)
• InChIKey: PGDCOUHDEDAWIQ-UHFFFAOYSA-N
• XLogP: 1.71
• TPSA: 109.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.47
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3-methyl-5-oxo-2H-pyrrol-1-yl)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-(3-methyl-5-oxo-2H-pyrrol-1-yl)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate (CID 66969870) is tert-butyl N-[1-(3-methyl-5-oxo-2H-pyrrol-1-yl)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-(3-methyl-5-oxo-2H-pyrrol-1-yl)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-(3-methyl-5-oxo-2H-pyrrol-1-yl)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate is CC1=CC(=O)N(CC(CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)NC(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl N-[1-(3-methyl-5-oxo-2H-pyrrol-1-yl)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate?

The InChIKey is PGDCOUHDEDAWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N6O4/c1-12-7-15(30)28(9-12)10-13(24-18(32)33-19(2,3)4)8-16(31)27-5-6-29-14(11-27)25-26-17(29)20(21,22)23/h7,13H,5-6,8-11H2,1-4H3,(H,24,32).

What are the key properties of tert-butyl N-[1-(3-methyl-5-oxo-2H-pyrrol-1-yl)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate?

tert-butyl N-[1-(3-methyl-5-oxo-2H-pyrrol-1-yl)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate has a molecular weight of 472.47 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-(3-methyl-5-oxo-2H-pyrrol-1-yl)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate is sourced from PubChem (CID 66969870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).