1-bromo-3,7-dimethyl-3-(trifluoromethyl)-2,5,6,8-tetrahydroimidazo[1,5-a]pyrazine;tert-butyl N-[4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;ethane

C26H37BrF6N4O3 — CID 143807601

IUPAC1-bromo-3,7-dimethyl-3-(trifluoromethyl)-2,5,6,8-tetrahydroimidazo[1,5-a]pyrazine;tert-butyl N-[4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;ethane
SMILESCC.CC(C)(C)OC(=O)NC(CC=O)Cc1cc(F)c(F)cc1F.CN1CCN2C(=C(Br)NC2(C)C(F)(F)F)C1
InChIInChI=1S/C15H18F3NO3.C9H13BrF3N3.C2H6/c1-15(2,3)22-14(21)19-10(4-5-20)6-9-7-12(17)13(18)8-11(9)16;1-8(9(11,12)13)14-7(10)6-5-15(2)3-4-16(6)8;1-2/h5,7-8,10H,4,6H2,1-3H3,(H,19,21);14H,3-5H2,1-2H3;1-2H3
InChIKeyBKSCMMVDULQETM-UHFFFAOYSA-N
MW647.50 g/mol
LogP5.83
Rot. Bonds5

About 1-bromo-3,7-dimethyl-3-(trifluoromethyl)-2,5,6,8-tetrahydroimidazo[1,5-a]pyrazine;tert-butyl N-[4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;ethane

1-bromo-3,7-dimethyl-3-(trifluoromethyl)-2,5,6,8-tetrahydroimidazo[1,5-a]pyrazine;tert-butyl N-[4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;ethane (PubChem CID 143807601) has the molecular formula C26H37BrF6N4O3 and a molecular weight of 647.50 g/mol. Its IUPAC name is 1-bromo-3,7-dimethyl-3-(trifluoromethyl)-2,5,6,8-tetrahydroimidazo[1,5-a]pyrazine;tert-butyl N-[4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;ethane.

Molecular Properties

Compound Name1-bromo-3,7-dimethyl-3-(trifluoromethyl)-2,5,6,8-tetrahydroimidazo[1,5-a]pyrazine;tert-butyl N-[4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;ethane
PubChem CID143807601
Molecular FormulaC26H37BrF6N4O3
Molecular Weight647.50 g/mol
Exact Mass646.20
IUPAC Name1-bromo-3,7-dimethyl-3-(trifluoromethyl)-2,5,6,8-tetrahydroimidazo[1,5-a]pyrazine;tert-butyl N-[4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;ethane
SMILESCC.CC(C)(C)OC(=O)NC(CC=O)Cc1cc(F)c(F)cc1F.CN1CCN2C(=C(Br)NC2(C)C(F)(F)F)C1
InChIInChI=1S/C15H18F3NO3.C9H13BrF3N3.C2H6/c1-15(2,3)22-14(21)19-10(4-5-20)6-9-7-12(17)13(18)8-11(9)16;1-8(9(11,12)13)14-7(10)6-5-15(2)3-4-16(6)8;1-2/h5,7-8,10H,4,6H2,1-3H3,(H,19,21);14H,3-5H2,1-2H3;1-2H3
InChIKeyBKSCMMVDULQETM-UHFFFAOYSA-N
XLogP5.83
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.50
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3,7-dimethyl-3-(trifluoromethyl)-2,5,6,8-tetrahydroimidazo[1,5-a]pyrazine;tert-butyl N-[4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;ethane?
The IUPAC name of 1-bromo-3,7-dimethyl-3-(trifluoromethyl)-2,5,6,8-tetrahydroimidazo[1,5-a]pyrazine;tert-butyl N-[4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;ethane (CID 143807601) is 1-bromo-3,7-dimethyl-3-(trifluoromethyl)-2,5,6,8-tetrahydroimidazo[1,5-a]pyrazine;tert-butyl N-[4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;ethane.
What is the SMILES notation for 1-bromo-3,7-dimethyl-3-(trifluoromethyl)-2,5,6,8-tetrahydroimidazo[1,5-a]pyrazine;tert-butyl N-[4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;ethane?
The canonical SMILES for 1-bromo-3,7-dimethyl-3-(trifluoromethyl)-2,5,6,8-tetrahydroimidazo[1,5-a]pyrazine;tert-butyl N-[4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;ethane is CC.CC(C)(C)OC(=O)NC(CC=O)Cc1cc(F)c(F)cc1F.CN1CCN2C(=C(Br)NC2(C)C(F)(F)F)C1.
What is the InChIKey of 1-bromo-3,7-dimethyl-3-(trifluoromethyl)-2,5,6,8-tetrahydroimidazo[1,5-a]pyrazine;tert-butyl N-[4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;ethane?
The InChIKey is BKSCMMVDULQETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO3.C9H13BrF3N3.C2H6/c1-15(2,3)22-14(21)19-10(4-5-20)6-9-7-12(17)13(18)8-11(9)16;1-8(9(11,12)13)14-7(10)6-5-15(2)3-4-16(6)8;1-2/h5,7-8,10H,4,6H2,1-3H3,(H,19,21);14H,3-5H2,1-2H3;1-2H3.
What are the key properties of 1-bromo-3,7-dimethyl-3-(trifluoromethyl)-2,5,6,8-tetrahydroimidazo[1,5-a]pyrazine;tert-butyl N-[4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;ethane?
1-bromo-3,7-dimethyl-3-(trifluoromethyl)-2,5,6,8-tetrahydroimidazo[1,5-a]pyrazine;tert-butyl N-[4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;ethane has a molecular weight of 647.50 g/mol, XLogP of 5.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3,7-dimethyl-3-(trifluoromethyl)-2,5,6,8-tetrahydroimidazo[1,5-a]pyrazine;tert-butyl N-[4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;ethane is sourced from PubChem (CID 143807601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).