[(2R)-4-[1-(3-morpholin-4-ylpropoxycarbonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]azanium

C25H30F6N5O4+ — CID 164595470

IUPAC[(2R)-4-[1-(3-morpholin-4-ylpropoxycarbonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]azanium
SMILES[NH3+][C@@H](CC(=O)N1CCn2c(C(F)(F)F)nc(C(=O)OCCCN3CCOCC3)c2C1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C25H29F6N5O4/c26-17-13-19(28)18(27)11-15(17)10-16(32)12-21(37)35-3-4-36-20(14-35)22(33-24(36)25(29,30)31)23(38)40-7-1-2-34-5-8-39-9-6-34/h11,13,16H,1-10,12,14,32H2/p+1/t16-/m1/s1
InChIKeyBZAQQSPQOLSGGD-MRXNPFEDSA-O
MW578.53 g/mol
LogP1.78
Rot. Bonds9

About [(2R)-4-[1-(3-morpholin-4-ylpropoxycarbonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]azanium

[(2R)-4-[1-(3-morpholin-4-ylpropoxycarbonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]azanium (PubChem CID 164595470) has the molecular formula C25H30F6N5O4+ and a molecular weight of 578.53 g/mol. Its IUPAC name is [(2R)-4-[1-(3-morpholin-4-ylpropoxycarbonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]azanium.

Molecular Properties

Compound Name[(2R)-4-[1-(3-morpholin-4-ylpropoxycarbonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]azanium
PubChem CID164595470
Molecular FormulaC25H30F6N5O4+
Molecular Weight578.53 g/mol
Exact Mass578.22
IUPAC Name[(2R)-4-[1-(3-morpholin-4-ylpropoxycarbonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]azanium
SMILES[NH3+][C@@H](CC(=O)N1CCn2c(C(F)(F)F)nc(C(=O)OCCCN3CCOCC3)c2C1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C25H29F6N5O4/c26-17-13-19(28)18(27)11-15(17)10-16(32)12-21(37)35-3-4-36-20(14-35)22(33-24(36)25(29,30)31)23(38)40-7-1-2-34-5-8-39-9-6-34/h11,13,16H,1-10,12,14,32H2/p+1/t16-/m1/s1
InChIKeyBZAQQSPQOLSGGD-MRXNPFEDSA-O
XLogP1.78
TPSA104.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.53
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[1-(3-morpholin-4-ylpropoxycarbonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]azanium?
The IUPAC name of [(2R)-4-[1-(3-morpholin-4-ylpropoxycarbonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]azanium (CID 164595470) is [(2R)-4-[1-(3-morpholin-4-ylpropoxycarbonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]azanium.
What is the SMILES notation for [(2R)-4-[1-(3-morpholin-4-ylpropoxycarbonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]azanium?
The canonical SMILES for [(2R)-4-[1-(3-morpholin-4-ylpropoxycarbonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]azanium is [NH3+][C@@H](CC(=O)N1CCn2c(C(F)(F)F)nc(C(=O)OCCCN3CCOCC3)c2C1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of [(2R)-4-[1-(3-morpholin-4-ylpropoxycarbonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]azanium?
The InChIKey is BZAQQSPQOLSGGD-MRXNPFEDSA-O. The full InChI is InChI=1S/C25H29F6N5O4/c26-17-13-19(28)18(27)11-15(17)10-16(32)12-21(37)35-3-4-36-20(14-35)22(33-24(36)25(29,30)31)23(38)40-7-1-2-34-5-8-39-9-6-34/h11,13,16H,1-10,12,14,32H2/p+1/t16-/m1/s1.
What are the key properties of [(2R)-4-[1-(3-morpholin-4-ylpropoxycarbonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]azanium?
[(2R)-4-[1-(3-morpholin-4-ylpropoxycarbonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]azanium has a molecular weight of 578.53 g/mol, XLogP of 1.78, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-[1-(3-morpholin-4-ylpropoxycarbonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]azanium is sourced from PubChem (CID 164595470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).