(3R)-3-amino-1-[1-(4-butan-2-yl-3-fluorophenyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

About (3R)-3-amino-1-[1-(4-butan-2-yl-3-fluorophenyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

(3R)-3-amino-1-[1-(4-butan-2-yl-3-fluorophenyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 143807617) has the molecular formula C27H27F7N4O and a molecular weight of 556.53 g/mol. Its IUPAC name is (3R)-3-amino-1-[1-(4-butan-2-yl-3-fluorophenyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.

Molecular Properties

Compound Name	(3R)-3-amino-1-[1-(4-butan-2-yl-3-fluorophenyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
PubChem CID	143807617
Molecular Formula	C27H27F7N4O
Molecular Weight	556.53 g/mol
Exact Mass	556.21
IUPAC Name	(3R)-3-amino-1-[1-(4-butan-2-yl-3-fluorophenyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILES	CCC(C)c1ccc(-c2nc(C(F)(F)F)n3c2CN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)CC3)cc1F
InChI	InChI=1S/C27H27F7N4O/c1-3-14(2)18-5-4-15(9-20(18)29)25-23-13-37(6-7-38(23)26(36-25)27(32,33)34)24(39)11-17(35)8-16-10-21(30)22(31)12-19(16)28/h4-5,9-10,12,14,17H,3,6-8,11,13,35H2,1-2H3/t14?,17-/m1/s1
InChIKey	CSUIKRCRZUMGMP-FBMWCMRBSA-N
XLogP	5.94
TPSA	64.15 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	7
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.53
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-[1-(4-butan-2-yl-3-fluorophenyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?

The IUPAC name of (3R)-3-amino-1-[1-(4-butan-2-yl-3-fluorophenyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (CID 143807617) is (3R)-3-amino-1-[1-(4-butan-2-yl-3-fluorophenyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.

What is the SMILES notation for (3R)-3-amino-1-[1-(4-butan-2-yl-3-fluorophenyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?

The canonical SMILES for (3R)-3-amino-1-[1-(4-butan-2-yl-3-fluorophenyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is CCC(C)c1ccc(-c2nc(C(F)(F)F)n3c2CN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)CC3)cc1F.

What is the InChIKey of (3R)-3-amino-1-[1-(4-butan-2-yl-3-fluorophenyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?

The InChIKey is CSUIKRCRZUMGMP-FBMWCMRBSA-N. The full InChI is InChI=1S/C27H27F7N4O/c1-3-14(2)18-5-4-15(9-20(18)29)25-23-13-37(6-7-38(23)26(36-25)27(32,33)34)24(39)11-17(35)8-16-10-21(30)22(31)12-19(16)28/h4-5,9-10,12,14,17H,3,6-8,11,13,35H2,1-2H3/t14?,17-/m1/s1.

What are the key properties of (3R)-3-amino-1-[1-(4-butan-2-yl-3-fluorophenyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?

(3R)-3-amino-1-[1-(4-butan-2-yl-3-fluorophenyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one has a molecular weight of 556.53 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-amino-1-[1-(4-butan-2-yl-3-fluorophenyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is sourced from PubChem (CID 143807617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).