3-[(4-bromo-3,6-difluorocyclohepta-1,3,5-trien-1-yl)methylamino]-1-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one;ethane

C20H24BrF5N4O — CID 143214001

About 3-[(4-bromo-3,6-difluorocyclohepta-1,3,5-trien-1-yl)methylamino]-1-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one;ethane

3-[(4-bromo-3,6-difluorocyclohepta-1,3,5-trien-1-yl)methylamino]-1-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one;ethane (PubChem CID 143214001) has the molecular formula C20H24BrF5N4O and a molecular weight of 511.33 g/mol. Its IUPAC name is 3-[(4-bromo-3,6-difluorocyclohepta-1,3,5-trien-1-yl)methylamino]-1-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one;ethane.

Molecular Properties

• Compound Name: 3-[(4-bromo-3,6-difluorocyclohepta-1,3,5-trien-1-yl)methylamino]-1-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one;ethane
• PubChem CID: 143214001
• Molecular Formula: C20H24BrF5N4O
• Molecular Weight: 511.33 g/mol
• Exact Mass: 510.11
• IUPAC Name: 3-[(4-bromo-3,6-difluorocyclohepta-1,3,5-trien-1-yl)methylamino]-1-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one;ethane
• SMILES: CC.O=C(CCNCC1=CC(F)=C(Br)C=C(F)C1)N1CCn2cc(C(F)(F)F)nc2C1
• InChI: InChI=1S/C18H18BrF5N4O.C2H6/c19-13-7-12(20)5-11(6-14(13)21)8-25-2-1-17(29)28-4-3-27-9-15(18(22,23)24)26-16(27)10-28;1-2/h6-7,9,25H,1-5,8,10H2;1-2H3
• InChIKey: HOSGTGZAJZLGTA-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 50.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.33
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-3,6-difluorocyclohepta-1,3,5-trien-1-yl)methylamino]-1-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one;ethane?

The IUPAC name of 3-[(4-bromo-3,6-difluorocyclohepta-1,3,5-trien-1-yl)methylamino]-1-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one;ethane (CID 143214001) is 3-[(4-bromo-3,6-difluorocyclohepta-1,3,5-trien-1-yl)methylamino]-1-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one;ethane.

What is the SMILES notation for 3-[(4-bromo-3,6-difluorocyclohepta-1,3,5-trien-1-yl)methylamino]-1-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one;ethane?

The canonical SMILES for 3-[(4-bromo-3,6-difluorocyclohepta-1,3,5-trien-1-yl)methylamino]-1-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one;ethane is CC.O=C(CCNCC1=CC(F)=C(Br)C=C(F)C1)N1CCn2cc(C(F)(F)F)nc2C1.

What is the InChIKey of 3-[(4-bromo-3,6-difluorocyclohepta-1,3,5-trien-1-yl)methylamino]-1-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one;ethane?

The InChIKey is HOSGTGZAJZLGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrF5N4O.C2H6/c19-13-7-12(20)5-11(6-14(13)21)8-25-2-1-17(29)28-4-3-27-9-15(18(22,23)24)26-16(27)10-28;1-2/h6-7,9,25H,1-5,8,10H2;1-2H3.

What are the key properties of 3-[(4-bromo-3,6-difluorocyclohepta-1,3,5-trien-1-yl)methylamino]-1-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one;ethane?

3-[(4-bromo-3,6-difluorocyclohepta-1,3,5-trien-1-yl)methylamino]-1-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one;ethane has a molecular weight of 511.33 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-bromo-3,6-difluorocyclohepta-1,3,5-trien-1-yl)methylamino]-1-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one;ethane is sourced from PubChem (CID 143214001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).