(1R)-5,6,8-trifluoro-1,3-dimethyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1-carboxylic acid

C24H28F6N4O5 — CID 87107753

IUPAC(1R)-5,6,8-trifluoro-1,3-dimethyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1-carboxylic acid
SMILESCC1=N[C@@](C)(C(=O)O)C2C(F)N(C(=O)CC(Cc3cc(F)c(F)cc3F)NC(=O)OC(C)(C)C)C(F)C(F)N12
InChIInChI=1S/C24H28F6N4O5/c1-10-32-24(5,21(36)37)17-18(28)34(20(30)19(29)33(10)17)16(35)8-12(31-22(38)39-23(2,3)4)6-11-7-14(26)15(27)9-13(11)25/h7,9,12,17-20H,6,8H2,1-5H3,(H,31,38)(H,36,37)/t12?,17?,18?,19?,20?,24-/m1/s1
InChIKeyIXSNBOLCXPLPOH-ULDDCMADSA-N
MW566.50 g/mol
LogP3.60
Rot. Bonds6

About (1R)-5,6,8-trifluoro-1,3-dimethyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1-carboxylic acid

(1R)-5,6,8-trifluoro-1,3-dimethyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1-carboxylic acid (PubChem CID 87107753) has the molecular formula C24H28F6N4O5 and a molecular weight of 566.50 g/mol. Its IUPAC name is (1R)-5,6,8-trifluoro-1,3-dimethyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1-carboxylic acid.

Molecular Properties

Compound Name(1R)-5,6,8-trifluoro-1,3-dimethyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1-carboxylic acid
PubChem CID87107753
Molecular FormulaC24H28F6N4O5
Molecular Weight566.50 g/mol
Exact Mass566.20
IUPAC Name(1R)-5,6,8-trifluoro-1,3-dimethyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1-carboxylic acid
SMILESCC1=N[C@@](C)(C(=O)O)C2C(F)N(C(=O)CC(Cc3cc(F)c(F)cc3F)NC(=O)OC(C)(C)C)C(F)C(F)N12
InChIInChI=1S/C24H28F6N4O5/c1-10-32-24(5,21(36)37)17-18(28)34(20(30)19(29)33(10)17)16(35)8-12(31-22(38)39-23(2,3)4)6-11-7-14(26)15(27)9-13(11)25/h7,9,12,17-20H,6,8H2,1-5H3,(H,31,38)(H,36,37)/t12?,17?,18?,19?,20?,24-/m1/s1
InChIKeyIXSNBOLCXPLPOH-ULDDCMADSA-N
XLogP3.60
TPSA111.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.50
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R)-5,6,8-trifluoro-1,3-dimethyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-5,6,8-trifluoro-1,3-dimethyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1-carboxylic acid?
The IUPAC name of (1R)-5,6,8-trifluoro-1,3-dimethyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1-carboxylic acid (CID 87107753) is (1R)-5,6,8-trifluoro-1,3-dimethyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1-carboxylic acid.
What is the SMILES notation for (1R)-5,6,8-trifluoro-1,3-dimethyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1-carboxylic acid?
The canonical SMILES for (1R)-5,6,8-trifluoro-1,3-dimethyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1-carboxylic acid is CC1=N[C@@](C)(C(=O)O)C2C(F)N(C(=O)CC(Cc3cc(F)c(F)cc3F)NC(=O)OC(C)(C)C)C(F)C(F)N12.
What is the InChIKey of (1R)-5,6,8-trifluoro-1,3-dimethyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1-carboxylic acid?
The InChIKey is IXSNBOLCXPLPOH-ULDDCMADSA-N. The full InChI is InChI=1S/C24H28F6N4O5/c1-10-32-24(5,21(36)37)17-18(28)34(20(30)19(29)33(10)17)16(35)8-12(31-22(38)39-23(2,3)4)6-11-7-14(26)15(27)9-13(11)25/h7,9,12,17-20H,6,8H2,1-5H3,(H,31,38)(H,36,37)/t12?,17?,18?,19?,20?,24-/m1/s1.
What are the key properties of (1R)-5,6,8-trifluoro-1,3-dimethyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1-carboxylic acid?
(1R)-5,6,8-trifluoro-1,3-dimethyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1-carboxylic acid has a molecular weight of 566.50 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-5,6,8-trifluoro-1,3-dimethyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1-carboxylic acid is sourced from PubChem (CID 87107753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).