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

C24H29F5N6O4S — CID 143827461

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

(3R)-3-amino-4-(2,5-difluoro-4-methylphenyl)-1-[1-(4-methylsulfonylpiperazine-1-carbonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]butan-1-one (PubChem CID 143827461) has the molecular formula C24H29F5N6O4S and a molecular weight of 592.59 g/mol. Its IUPAC name is (3R)-3-amino-4-(2,5-difluoro-4-methylphenyl)-1-[1-(4-methylsulfonylpiperazine-1-carbonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]butan-1-one.

Molecular Properties

• Compound Name: (3R)-3-amino-4-(2,5-difluoro-4-methylphenyl)-1-[1-(4-methylsulfonylpiperazine-1-carbonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]butan-1-one
• PubChem CID: 143827461
• Molecular Formula: C24H29F5N6O4S
• Molecular Weight: 592.59 g/mol
• Exact Mass: 592.19
• IUPAC Name: (3R)-3-amino-4-(2,5-difluoro-4-methylphenyl)-1-[1-(4-methylsulfonylpiperazine-1-carbonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]butan-1-one
• SMILES: Cc1cc(F)c(C[C@@H](N)CC(=O)N2CCn3c(C(F)(F)F)nc(C(=O)N4CCN(S(C)(=O)=O)CC4)c3C2)cc1F
• InChI: InChI=1S/C24H29F5N6O4S/c1-14-9-18(26)15(11-17(14)25)10-16(30)12-20(36)33-5-8-35-19(13-33)21(31-23(35)24(27,28)29)22(37)32-3-6-34(7-4-32)40(2,38)39/h9,11,16H,3-8,10,12-13,30H2,1-2H3/t16-/m1/s1
• InChIKey: PDAMYHGSEPYJOO-MRXNPFEDSA-N
• XLogP: 1.51
• TPSA: 121.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.59
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (3R)-3-amino-4-(2,5-difluoro-4-methylphenyl)-1-[1-(4-methylsulfonylpiperazine-1-carbonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]butan-1-one (CID 143827461) is (3R)-3-amino-4-(2,5-difluoro-4-methylphenyl)-1-[1-(4-methylsulfonylpiperazine-1-carbonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]butan-1-one.

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

The canonical SMILES for (3R)-3-amino-4-(2,5-difluoro-4-methylphenyl)-1-[1-(4-methylsulfonylpiperazine-1-carbonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]butan-1-one is Cc1cc(F)c(C[C@@H](N)CC(=O)N2CCn3c(C(F)(F)F)nc(C(=O)N4CCN(S(C)(=O)=O)CC4)c3C2)cc1F.

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

The InChIKey is PDAMYHGSEPYJOO-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H29F5N6O4S/c1-14-9-18(26)15(11-17(14)25)10-16(30)12-20(36)33-5-8-35-19(13-33)21(31-23(35)24(27,28)29)22(37)32-3-6-34(7-4-32)40(2,38)39/h9,11,16H,3-8,10,12-13,30H2,1-2H3/t16-/m1/s1.

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

(3R)-3-amino-4-(2,5-difluoro-4-methylphenyl)-1-[1-(4-methylsulfonylpiperazine-1-carbonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]butan-1-one has a molecular weight of 592.59 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-amino-4-(2,5-difluoro-4-methylphenyl)-1-[1-(4-methylsulfonylpiperazine-1-carbonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]butan-1-one is sourced from PubChem (CID 143827461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).