tert-butyl N-[4-[1-bromo-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-[5-fluoro-2,4-bis(phosphanyl)phenyl]-4-oxobutan-2-yl]carbamate

About tert-butyl N-[4-[1-bromo-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-[5-fluoro-2,4-bis(phosphanyl)phenyl]-4-oxobutan-2-yl]carbamate

tert-butyl N-[4-[1-bromo-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-[5-fluoro-2,4-bis(phosphanyl)phenyl]-4-oxobutan-2-yl]carbamate (PubChem CID 143807669) has the molecular formula C22H27BrF4N4O3P2 and a molecular weight of 613.33 g/mol. Its IUPAC name is tert-butyl N-[4-[1-bromo-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-[5-fluoro-2,4-bis(phosphanyl)phenyl]-4-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name	tert-butyl N-[4-[1-bromo-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-[5-fluoro-2,4-bis(phosphanyl)phenyl]-4-oxobutan-2-yl]carbamate
PubChem CID	143807669
Molecular Formula	C22H27BrF4N4O3P2
Molecular Weight	613.33 g/mol
Exact Mass	612.07
IUPAC Name	tert-butyl N-[4-[1-bromo-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-[5-fluoro-2,4-bis(phosphanyl)phenyl]-4-oxobutan-2-yl]carbamate
SMILES	CC(C)(C)OC(=O)NC(CC(=O)N1CCn2c(C(F)(F)F)nc(Br)c2C1)Cc1cc(F)c(P)cc1P
InChI	InChI=1S/C22H27BrF4N4O3P2/c1-21(2,3)34-20(33)28-12(6-11-7-13(24)16(36)9-15(11)35)8-17(32)30-4-5-31-14(10-30)18(23)29-19(31)22(25,26)27/h7,9,12H,4-6,8,10,35-36H2,1-3H3,(H,28,33)
InChIKey	DTESHOXVDZGCIF-UHFFFAOYSA-N
XLogP	3.67
TPSA	76.46 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	5
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.33
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'phosphor', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[1-bromo-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-[5-fluoro-2,4-bis(phosphanyl)phenyl]-4-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-[1-bromo-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-[5-fluoro-2,4-bis(phosphanyl)phenyl]-4-oxobutan-2-yl]carbamate (CID 143807669) is tert-butyl N-[4-[1-bromo-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-[5-fluoro-2,4-bis(phosphanyl)phenyl]-4-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[1-bromo-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-[5-fluoro-2,4-bis(phosphanyl)phenyl]-4-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-[1-bromo-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-[5-fluoro-2,4-bis(phosphanyl)phenyl]-4-oxobutan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CC(=O)N1CCn2c(C(F)(F)F)nc(Br)c2C1)Cc1cc(F)c(P)cc1P.

What is the InChIKey of tert-butyl N-[4-[1-bromo-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-[5-fluoro-2,4-bis(phosphanyl)phenyl]-4-oxobutan-2-yl]carbamate?

The InChIKey is DTESHOXVDZGCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrF4N4O3P2/c1-21(2,3)34-20(33)28-12(6-11-7-13(24)16(36)9-15(11)35)8-17(32)30-4-5-31-14(10-30)18(23)29-19(31)22(25,26)27/h7,9,12H,4-6,8,10,35-36H2,1-3H3,(H,28,33).

What are the key properties of tert-butyl N-[4-[1-bromo-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-[5-fluoro-2,4-bis(phosphanyl)phenyl]-4-oxobutan-2-yl]carbamate?

tert-butyl N-[4-[1-bromo-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-[5-fluoro-2,4-bis(phosphanyl)phenyl]-4-oxobutan-2-yl]carbamate has a molecular weight of 613.33 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[1-bromo-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-[5-fluoro-2,4-bis(phosphanyl)phenyl]-4-oxobutan-2-yl]carbamate is sourced from PubChem (CID 143807669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).