3,4-dichloro-N-[2-[1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propylbenzamide

C25H24Cl2FN3O2 — CID 3507816

IUPAC3,4-dichloro-N-[2-[1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propylbenzamide
SMILESCCCN(CC(=O)N1CCn2cccc2C1c1cccc(F)c1)C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H24Cl2FN3O2/c1-2-10-30(25(33)18-8-9-20(26)21(27)15-18)16-23(32)31-13-12-29-11-4-7-22(29)24(31)17-5-3-6-19(28)14-17/h3-9,11,14-15,24H,2,10,12-13,16H2,1H3
InChIKeyLDYFMMBWSQAOIY-UHFFFAOYSA-N
MW488.39 g/mol
LogP5.42
Rot. Bonds6

About 3,4-dichloro-N-[2-[1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propylbenzamide

3,4-dichloro-N-[2-[1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propylbenzamide (PubChem CID 3507816) has the molecular formula C25H24Cl2FN3O2 and a molecular weight of 488.39 g/mol. Its IUPAC name is 3,4-dichloro-N-[2-[1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propylbenzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[2-[1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propylbenzamide
PubChem CID3507816
Molecular FormulaC25H24Cl2FN3O2
Molecular Weight488.39 g/mol
Exact Mass487.12
IUPAC Name3,4-dichloro-N-[2-[1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propylbenzamide
SMILESCCCN(CC(=O)N1CCn2cccc2C1c1cccc(F)c1)C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H24Cl2FN3O2/c1-2-10-30(25(33)18-8-9-20(26)21(27)15-18)16-23(32)31-13-12-29-11-4-7-22(29)24(31)17-5-3-6-19(28)14-17/h3-9,11,14-15,24H,2,10,12-13,16H2,1H3
InChIKeyLDYFMMBWSQAOIY-UHFFFAOYSA-N
XLogP5.42
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.39
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[2-[1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propylbenzamide?
The IUPAC name of 3,4-dichloro-N-[2-[1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propylbenzamide (CID 3507816) is 3,4-dichloro-N-[2-[1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propylbenzamide.
What is the SMILES notation for 3,4-dichloro-N-[2-[1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propylbenzamide?
The canonical SMILES for 3,4-dichloro-N-[2-[1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propylbenzamide is CCCN(CC(=O)N1CCn2cccc2C1c1cccc(F)c1)C(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-[2-[1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propylbenzamide?
The InChIKey is LDYFMMBWSQAOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2FN3O2/c1-2-10-30(25(33)18-8-9-20(26)21(27)15-18)16-23(32)31-13-12-29-11-4-7-22(29)24(31)17-5-3-6-19(28)14-17/h3-9,11,14-15,24H,2,10,12-13,16H2,1H3.
What are the key properties of 3,4-dichloro-N-[2-[1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propylbenzamide?
3,4-dichloro-N-[2-[1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propylbenzamide has a molecular weight of 488.39 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[2-[1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propylbenzamide is sourced from PubChem (CID 3507816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).