1-propan-2-yloxycarbonyloxyethyl 7-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate;hydrochloride

C24H27ClF6N4O6 — CID 74947205

IUPAC1-propan-2-yloxycarbonyloxyethyl 7-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate;hydrochloride
SMILESCC(C)OC(=O)OC(C)OC(=O)c1nc(C(F)(F)F)n2c1CN(C(=O)CC(N)Cc1cc(F)c(F)cc1F)CC2.Cl
InChIInChI=1S/C24H26F6N4O6.ClH/c1-11(2)38-23(37)40-12(3)39-21(36)20-18-10-33(4-5-34(18)22(32-20)24(28,29)30)19(35)8-14(31)6-13-7-16(26)17(27)9-15(13)25;/h7,9,11-12,14H,4-6,8,10,31H2,1-3H3;1H
InChIKeyRNLKEBAORYEFSG-UHFFFAOYSA-N
MW616.94 g/mol
LogP4.11
Rot. Bonds8

About 1-propan-2-yloxycarbonyloxyethyl 7-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate;hydrochloride

1-propan-2-yloxycarbonyloxyethyl 7-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate;hydrochloride (PubChem CID 74947205) has the molecular formula C24H27ClF6N4O6 and a molecular weight of 616.94 g/mol. Its IUPAC name is 1-propan-2-yloxycarbonyloxyethyl 7-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Name1-propan-2-yloxycarbonyloxyethyl 7-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate;hydrochloride
PubChem CID74947205
Molecular FormulaC24H27ClF6N4O6
Molecular Weight616.94 g/mol
Exact Mass616.15
IUPAC Name1-propan-2-yloxycarbonyloxyethyl 7-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate;hydrochloride
SMILESCC(C)OC(=O)OC(C)OC(=O)c1nc(C(F)(F)F)n2c1CN(C(=O)CC(N)Cc1cc(F)c(F)cc1F)CC2.Cl
InChIInChI=1S/C24H26F6N4O6.ClH/c1-11(2)38-23(37)40-12(3)39-21(36)20-18-10-33(4-5-34(18)22(32-20)24(28,29)30)19(35)8-14(31)6-13-7-16(26)17(27)9-15(13)25;/h7,9,11-12,14H,4-6,8,10,31H2,1-3H3;1H
InChIKeyRNLKEBAORYEFSG-UHFFFAOYSA-N
XLogP4.11
TPSA125.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.94
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yloxycarbonyloxyethyl 7-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate;hydrochloride?
The IUPAC name of 1-propan-2-yloxycarbonyloxyethyl 7-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate;hydrochloride (CID 74947205) is 1-propan-2-yloxycarbonyloxyethyl 7-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate;hydrochloride.
What is the SMILES notation for 1-propan-2-yloxycarbonyloxyethyl 7-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate;hydrochloride?
The canonical SMILES for 1-propan-2-yloxycarbonyloxyethyl 7-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate;hydrochloride is CC(C)OC(=O)OC(C)OC(=O)c1nc(C(F)(F)F)n2c1CN(C(=O)CC(N)Cc1cc(F)c(F)cc1F)CC2.Cl.
What is the InChIKey of 1-propan-2-yloxycarbonyloxyethyl 7-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate;hydrochloride?
The InChIKey is RNLKEBAORYEFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F6N4O6.ClH/c1-11(2)38-23(37)40-12(3)39-21(36)20-18-10-33(4-5-34(18)22(32-20)24(28,29)30)19(35)8-14(31)6-13-7-16(26)17(27)9-15(13)25;/h7,9,11-12,14H,4-6,8,10,31H2,1-3H3;1H.
What are the key properties of 1-propan-2-yloxycarbonyloxyethyl 7-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate;hydrochloride?
1-propan-2-yloxycarbonyloxyethyl 7-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate;hydrochloride has a molecular weight of 616.94 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yloxycarbonyloxyethyl 7-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate;hydrochloride is sourced from PubChem (CID 74947205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).