7-[(3R)-3-[(2-methylpropan-2-yl)oxymethylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide

C23H27F6N5O3 — CID 162556905

IUPAC7-[(3R)-3-[(2-methylpropan-2-yl)oxymethylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
SMILESCC(C)(C)OCN[C@@H](CC(=O)N1CCn2c(C(F)(F)F)nc(C(N)=O)c2C1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C23H27F6N5O3/c1-22(2,3)37-11-31-13(6-12-7-15(25)16(26)9-14(12)24)8-18(35)33-4-5-34-17(10-33)19(20(30)36)32-21(34)23(27,28)29/h7,9,13,31H,4-6,8,10-11H2,1-3H3,(H2,30,36)/t13-/m1/s1
InChIKeyRCVYLTSQVQNSTG-CYBMUJFWSA-N
MW535.49 g/mol
LogP3.12
Rot. Bonds8

About 7-[(3R)-3-[(2-methylpropan-2-yl)oxymethylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide

7-[(3R)-3-[(2-methylpropan-2-yl)oxymethylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide (PubChem CID 162556905) has the molecular formula C23H27F6N5O3 and a molecular weight of 535.49 g/mol. Its IUPAC name is 7-[(3R)-3-[(2-methylpropan-2-yl)oxymethylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide.

Molecular Properties

Compound Name7-[(3R)-3-[(2-methylpropan-2-yl)oxymethylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
PubChem CID162556905
Molecular FormulaC23H27F6N5O3
Molecular Weight535.49 g/mol
Exact Mass535.20
IUPAC Name7-[(3R)-3-[(2-methylpropan-2-yl)oxymethylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
SMILESCC(C)(C)OCN[C@@H](CC(=O)N1CCn2c(C(F)(F)F)nc(C(N)=O)c2C1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C23H27F6N5O3/c1-22(2,3)37-11-31-13(6-12-7-15(25)16(26)9-14(12)24)8-18(35)33-4-5-34-17(10-33)19(20(30)36)32-21(34)23(27,28)29/h7,9,13,31H,4-6,8,10-11H2,1-3H3,(H2,30,36)/t13-/m1/s1
InChIKeyRCVYLTSQVQNSTG-CYBMUJFWSA-N
XLogP3.12
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.49
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 7-[(3R)-3-[(2-methylpropan-2-yl)oxymethylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide?
The IUPAC name of 7-[(3R)-3-[(2-methylpropan-2-yl)oxymethylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide (CID 162556905) is 7-[(3R)-3-[(2-methylpropan-2-yl)oxymethylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide.
What is the SMILES notation for 7-[(3R)-3-[(2-methylpropan-2-yl)oxymethylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide?
The canonical SMILES for 7-[(3R)-3-[(2-methylpropan-2-yl)oxymethylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide is CC(C)(C)OCN[C@@H](CC(=O)N1CCn2c(C(F)(F)F)nc(C(N)=O)c2C1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of 7-[(3R)-3-[(2-methylpropan-2-yl)oxymethylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide?
The InChIKey is RCVYLTSQVQNSTG-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H27F6N5O3/c1-22(2,3)37-11-31-13(6-12-7-15(25)16(26)9-14(12)24)8-18(35)33-4-5-34-17(10-33)19(20(30)36)32-21(34)23(27,28)29/h7,9,13,31H,4-6,8,10-11H2,1-3H3,(H2,30,36)/t13-/m1/s1.
What are the key properties of 7-[(3R)-3-[(2-methylpropan-2-yl)oxymethylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide?
7-[(3R)-3-[(2-methylpropan-2-yl)oxymethylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide has a molecular weight of 535.49 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3R)-3-[(2-methylpropan-2-yl)oxymethylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide is sourced from PubChem (CID 162556905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).