6-chloro-7-(3-fluorophenyl)-2-N-(4,4,4-trifluorobutyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide

C19H19ClF4N4O2 — CID 54761631

IUPAC6-chloro-7-(3-fluorophenyl)-2-N-(4,4,4-trifluorobutyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide
SMILESNC(=O)c1c(-c2cccc(F)c2)c(Cl)n2c1CN(C(=O)NCCCC(F)(F)F)CC2
InChIInChI=1S/C19H19ClF4N4O2/c20-16-14(11-3-1-4-12(21)9-11)15(17(25)29)13-10-27(7-8-28(13)16)18(30)26-6-2-5-19(22,23)24/h1,3-4,9H,2,5-8,10H2,(H2,25,29)(H,26,30)
InChIKeyIELRGHSGHRWIRX-UHFFFAOYSA-N
MW446.83 g/mol
LogP3.91
Rot. Bonds5

About 6-chloro-7-(3-fluorophenyl)-2-N-(4,4,4-trifluorobutyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide

6-chloro-7-(3-fluorophenyl)-2-N-(4,4,4-trifluorobutyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide (PubChem CID 54761631) has the molecular formula C19H19ClF4N4O2 and a molecular weight of 446.83 g/mol. Its IUPAC name is 6-chloro-7-(3-fluorophenyl)-2-N-(4,4,4-trifluorobutyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide.

Molecular Properties

Compound Name6-chloro-7-(3-fluorophenyl)-2-N-(4,4,4-trifluorobutyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide
PubChem CID54761631
Molecular FormulaC19H19ClF4N4O2
Molecular Weight446.83 g/mol
Exact Mass446.11
IUPAC Name6-chloro-7-(3-fluorophenyl)-2-N-(4,4,4-trifluorobutyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide
SMILESNC(=O)c1c(-c2cccc(F)c2)c(Cl)n2c1CN(C(=O)NCCCC(F)(F)F)CC2
InChIInChI=1S/C19H19ClF4N4O2/c20-16-14(11-3-1-4-12(21)9-11)15(17(25)29)13-10-27(7-8-28(13)16)18(30)26-6-2-5-19(22,23)24/h1,3-4,9H,2,5-8,10H2,(H2,25,29)(H,26,30)
InChIKeyIELRGHSGHRWIRX-UHFFFAOYSA-N
XLogP3.91
TPSA80.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.83
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(3-fluorophenyl)-2-N-(4,4,4-trifluorobutyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide?
The IUPAC name of 6-chloro-7-(3-fluorophenyl)-2-N-(4,4,4-trifluorobutyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide (CID 54761631) is 6-chloro-7-(3-fluorophenyl)-2-N-(4,4,4-trifluorobutyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide.
What is the SMILES notation for 6-chloro-7-(3-fluorophenyl)-2-N-(4,4,4-trifluorobutyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide?
The canonical SMILES for 6-chloro-7-(3-fluorophenyl)-2-N-(4,4,4-trifluorobutyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide is NC(=O)c1c(-c2cccc(F)c2)c(Cl)n2c1CN(C(=O)NCCCC(F)(F)F)CC2.
What is the InChIKey of 6-chloro-7-(3-fluorophenyl)-2-N-(4,4,4-trifluorobutyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide?
The InChIKey is IELRGHSGHRWIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF4N4O2/c20-16-14(11-3-1-4-12(21)9-11)15(17(25)29)13-10-27(7-8-28(13)16)18(30)26-6-2-5-19(22,23)24/h1,3-4,9H,2,5-8,10H2,(H2,25,29)(H,26,30).
What are the key properties of 6-chloro-7-(3-fluorophenyl)-2-N-(4,4,4-trifluorobutyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide?
6-chloro-7-(3-fluorophenyl)-2-N-(4,4,4-trifluorobutyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide has a molecular weight of 446.83 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(3-fluorophenyl)-2-N-(4,4,4-trifluorobutyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide is sourced from PubChem (CID 54761631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).