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

C17H16ClF3N4O2 — CID 89486302

IUPAC6-chloro-7-phenyl-2-N-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide
SMILESNC(=O)c1c(-c2ccccc2)c(Cl)n2c1CN(C(=O)NCC(F)(F)F)CC2
InChIInChI=1S/C17H16ClF3N4O2/c18-14-12(10-4-2-1-3-5-10)13(15(22)26)11-8-24(6-7-25(11)14)16(27)23-9-17(19,20)21/h1-5H,6-9H2,(H2,22,26)(H,23,27)
InChIKeyKOSRRKIWKMYCST-UHFFFAOYSA-N
MW400.79 g/mol
LogP2.99
Rot. Bonds3

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

6-chloro-7-phenyl-2-N-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide (PubChem CID 89486302) has the molecular formula C17H16ClF3N4O2 and a molecular weight of 400.79 g/mol. Its IUPAC name is 6-chloro-7-phenyl-2-N-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide.

Molecular Properties

Compound Name6-chloro-7-phenyl-2-N-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide
PubChem CID89486302
Molecular FormulaC17H16ClF3N4O2
Molecular Weight400.79 g/mol
Exact Mass400.09
IUPAC Name6-chloro-7-phenyl-2-N-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide
SMILESNC(=O)c1c(-c2ccccc2)c(Cl)n2c1CN(C(=O)NCC(F)(F)F)CC2
InChIInChI=1S/C17H16ClF3N4O2/c18-14-12(10-4-2-1-3-5-10)13(15(22)26)11-8-24(6-7-25(11)14)16(27)23-9-17(19,20)21/h1-5H,6-9H2,(H2,22,26)(H,23,27)
InChIKeyKOSRRKIWKMYCST-UHFFFAOYSA-N
XLogP2.99
TPSA80.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.79
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-phenyl-2-N-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide?
The IUPAC name of 6-chloro-7-phenyl-2-N-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide (CID 89486302) is 6-chloro-7-phenyl-2-N-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide.
What is the SMILES notation for 6-chloro-7-phenyl-2-N-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide?
The canonical SMILES for 6-chloro-7-phenyl-2-N-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide is NC(=O)c1c(-c2ccccc2)c(Cl)n2c1CN(C(=O)NCC(F)(F)F)CC2.
What is the InChIKey of 6-chloro-7-phenyl-2-N-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide?
The InChIKey is KOSRRKIWKMYCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3N4O2/c18-14-12(10-4-2-1-3-5-10)13(15(22)26)11-8-24(6-7-25(11)14)16(27)23-9-17(19,20)21/h1-5H,6-9H2,(H2,22,26)(H,23,27).
What are the key properties of 6-chloro-7-phenyl-2-N-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide?
6-chloro-7-phenyl-2-N-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide has a molecular weight of 400.79 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-phenyl-2-N-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide is sourced from PubChem (CID 89486302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).