6,7-dichloro-4-[[4-fluoro-3-[3-[4-(trifluoromethyl)phenyl]imino-2,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[4,3-a]pyrazine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid

C29H22Cl2F7N7O4 — CID 162540891

IUPAC6,7-dichloro-4-[[4-fluoro-3-[3-[4-(trifluoromethyl)phenyl]imino-2,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[4,3-a]pyrazine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1N/C(=N/c2ccc(C(F)(F)F)cc2)N2CCNCC12
InChIInChI=1S/C27H21Cl2F4N7O2.C2HF3O2/c28-19-11-21-24(41)35-12-17(39(21)23(19)29)9-14-1-6-20(30)18(10-14)25(42)40-22-13-34-7-8-38(22)26(37-40)36-16-4-2-15(3-5-16)27(31,32)33;3-2(4,5)1(6)7/h1-6,10-12,22,34H,7-9,13H2,(H,35,41)(H,36,37);(H,6,7)
InChIKeyGVCBBOKWPXMCPQ-UHFFFAOYSA-N
MW736.43 g/mol
LogP5.20
Rot. Bonds4

About 6,7-dichloro-4-[[4-fluoro-3-[3-[4-(trifluoromethyl)phenyl]imino-2,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[4,3-a]pyrazine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid

6,7-dichloro-4-[[4-fluoro-3-[3-[4-(trifluoromethyl)phenyl]imino-2,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[4,3-a]pyrazine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid (PubChem CID 162540891) has the molecular formula C29H22Cl2F7N7O4 and a molecular weight of 736.43 g/mol. Its IUPAC name is 6,7-dichloro-4-[[4-fluoro-3-[3-[4-(trifluoromethyl)phenyl]imino-2,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[4,3-a]pyrazine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6,7-dichloro-4-[[4-fluoro-3-[3-[4-(trifluoromethyl)phenyl]imino-2,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[4,3-a]pyrazine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid
PubChem CID162540891
Molecular FormulaC29H22Cl2F7N7O4
Molecular Weight736.43 g/mol
Exact Mass735.10
IUPAC Name6,7-dichloro-4-[[4-fluoro-3-[3-[4-(trifluoromethyl)phenyl]imino-2,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[4,3-a]pyrazine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1N/C(=N/c2ccc(C(F)(F)F)cc2)N2CCNCC12
InChIInChI=1S/C27H21Cl2F4N7O2.C2HF3O2/c28-19-11-21-24(41)35-12-17(39(21)23(19)29)9-14-1-6-20(30)18(10-14)25(42)40-22-13-34-7-8-38(22)26(37-40)36-16-4-2-15(3-5-16)27(31,32)33;3-2(4,5)1(6)7/h1-6,10-12,22,34H,7-9,13H2,(H,35,41)(H,36,37);(H,6,7)
InChIKeyGVCBBOKWPXMCPQ-UHFFFAOYSA-N
XLogP5.20
TPSA134.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.43
LogP ≤ 55.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 6,7-dichloro-4-[[4-fluoro-3-[3-[4-(trifluoromethyl)phenyl]imino-2,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[4,3-a]pyrazine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-4-[[4-fluoro-3-[3-[4-(trifluoromethyl)phenyl]imino-2,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[4,3-a]pyrazine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 6,7-dichloro-4-[[4-fluoro-3-[3-[4-(trifluoromethyl)phenyl]imino-2,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[4,3-a]pyrazine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid (CID 162540891) is 6,7-dichloro-4-[[4-fluoro-3-[3-[4-(trifluoromethyl)phenyl]imino-2,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[4,3-a]pyrazine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6,7-dichloro-4-[[4-fluoro-3-[3-[4-(trifluoromethyl)phenyl]imino-2,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[4,3-a]pyrazine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6,7-dichloro-4-[[4-fluoro-3-[3-[4-(trifluoromethyl)phenyl]imino-2,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[4,3-a]pyrazine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1N/C(=N/c2ccc(C(F)(F)F)cc2)N2CCNCC12.
What is the InChIKey of 6,7-dichloro-4-[[4-fluoro-3-[3-[4-(trifluoromethyl)phenyl]imino-2,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[4,3-a]pyrazine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is GVCBBOKWPXMCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl2F4N7O2.C2HF3O2/c28-19-11-21-24(41)35-12-17(39(21)23(19)29)9-14-1-6-20(30)18(10-14)25(42)40-22-13-34-7-8-38(22)26(37-40)36-16-4-2-15(3-5-16)27(31,32)33;3-2(4,5)1(6)7/h1-6,10-12,22,34H,7-9,13H2,(H,35,41)(H,36,37);(H,6,7).
What are the key properties of 6,7-dichloro-4-[[4-fluoro-3-[3-[4-(trifluoromethyl)phenyl]imino-2,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[4,3-a]pyrazine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid?
6,7-dichloro-4-[[4-fluoro-3-[3-[4-(trifluoromethyl)phenyl]imino-2,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[4,3-a]pyrazine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 736.43 g/mol, XLogP of 5.20, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-4-[[4-fluoro-3-[3-[4-(trifluoromethyl)phenyl]imino-2,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[4,3-a]pyrazine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162540891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).