methyl 2-[[7-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carbonyl]amino]acetate

C26H29F6N5O6 — CID 59548956

IUPACmethyl 2-[[7-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1nc(C(F)(F)F)n2c1CN(C(=O)C[C@@H](Cc1cc(F)c(F)cc1F)NC(=O)OC(C)(C)C)CC2
InChIInChI=1S/C26H29F6N5O6/c1-25(2,3)43-24(41)34-14(7-13-8-16(28)17(29)10-15(13)27)9-19(38)36-5-6-37-18(12-36)21(35-23(37)26(30,31)32)22(40)33-11-20(39)42-4/h8,10,14H,5-7,9,11-12H2,1-4H3,(H,33,40)(H,34,41)/t14-/m1/s1
InChIKeyKRUOUMZUQOYCPH-CQSZACIVSA-N
MW621.54 g/mol
LogP3.09
Rot. Bonds8

About methyl 2-[[7-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carbonyl]amino]acetate

methyl 2-[[7-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carbonyl]amino]acetate (PubChem CID 59548956) has the molecular formula C26H29F6N5O6 and a molecular weight of 621.54 g/mol. Its IUPAC name is methyl 2-[[7-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[7-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carbonyl]amino]acetate
PubChem CID59548956
Molecular FormulaC26H29F6N5O6
Molecular Weight621.54 g/mol
Exact Mass621.20
IUPAC Namemethyl 2-[[7-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1nc(C(F)(F)F)n2c1CN(C(=O)C[C@@H](Cc1cc(F)c(F)cc1F)NC(=O)OC(C)(C)C)CC2
InChIInChI=1S/C26H29F6N5O6/c1-25(2,3)43-24(41)34-14(7-13-8-16(28)17(29)10-15(13)27)9-19(38)36-5-6-37-18(12-36)21(35-23(37)26(30,31)32)22(40)33-11-20(39)42-4/h8,10,14H,5-7,9,11-12H2,1-4H3,(H,33,40)(H,34,41)/t14-/m1/s1
InChIKeyKRUOUMZUQOYCPH-CQSZACIVSA-N
XLogP3.09
TPSA131.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.54
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[[7-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carbonyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[7-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carbonyl]amino]acetate?
The IUPAC name of methyl 2-[[7-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carbonyl]amino]acetate (CID 59548956) is methyl 2-[[7-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[[7-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-[[7-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carbonyl]amino]acetate is COC(=O)CNC(=O)c1nc(C(F)(F)F)n2c1CN(C(=O)C[C@@H](Cc1cc(F)c(F)cc1F)NC(=O)OC(C)(C)C)CC2.
What is the InChIKey of methyl 2-[[7-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carbonyl]amino]acetate?
The InChIKey is KRUOUMZUQOYCPH-CQSZACIVSA-N. The full InChI is InChI=1S/C26H29F6N5O6/c1-25(2,3)43-24(41)34-14(7-13-8-16(28)17(29)10-15(13)27)9-19(38)36-5-6-37-18(12-36)21(35-23(37)26(30,31)32)22(40)33-11-20(39)42-4/h8,10,14H,5-7,9,11-12H2,1-4H3,(H,33,40)(H,34,41)/t14-/m1/s1.
What are the key properties of methyl 2-[[7-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carbonyl]amino]acetate?
methyl 2-[[7-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carbonyl]amino]acetate has a molecular weight of 621.54 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[7-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carbonyl]amino]acetate is sourced from PubChem (CID 59548956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).