3-benzyl-1-[2-[1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea

C26H29FN4O3 — CID 4653612

IUPAC3-benzyl-1-[2-[1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea
SMILESCOCCN(CC(=O)N1CCn2cccc2C1c1ccccc1F)C(=O)NCc1ccccc1
InChIInChI=1S/C26H29FN4O3/c1-34-17-16-30(26(33)28-18-20-8-3-2-4-9-20)19-24(32)31-15-14-29-13-7-12-23(29)25(31)21-10-5-6-11-22(21)27/h2-13,25H,14-19H2,1H3,(H,28,33)
InChIKeyWYPWNBLQUQSLBT-UHFFFAOYSA-N
MW464.54 g/mol
LogP3.42
Rot. Bonds8

About 3-benzyl-1-[2-[1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea

3-benzyl-1-[2-[1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea (PubChem CID 4653612) has the molecular formula C26H29FN4O3 and a molecular weight of 464.54 g/mol. Its IUPAC name is 3-benzyl-1-[2-[1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea.

Molecular Properties

Compound Name3-benzyl-1-[2-[1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea
PubChem CID4653612
Molecular FormulaC26H29FN4O3
Molecular Weight464.54 g/mol
Exact Mass464.22
IUPAC Name3-benzyl-1-[2-[1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea
SMILESCOCCN(CC(=O)N1CCn2cccc2C1c1ccccc1F)C(=O)NCc1ccccc1
InChIInChI=1S/C26H29FN4O3/c1-34-17-16-30(26(33)28-18-20-8-3-2-4-9-20)19-24(32)31-15-14-29-13-7-12-23(29)25(31)21-10-5-6-11-22(21)27/h2-13,25H,14-19H2,1H3,(H,28,33)
InChIKeyWYPWNBLQUQSLBT-UHFFFAOYSA-N
XLogP3.42
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-benzyl-1-(2-methoxyethyl)-1-[2-oxo-2-[1-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]urea
CID 4119078
N-[2-[1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propylpentanamide
CID 3424121
3-(2,4-difluorophenyl)-1-[2-[(1R)-1-(4-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea
CID 92933344
(1R)-N-benzyl-1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 11883482
4-butyl-N-[2-[(1R)-1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propylbenzamide
CID 92956769
4-tert-butyl-N-(2-methoxyethyl)-N-[2-oxo-2-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]benzamide
CID 3645860
N-ethyl-3-fluoro-N-[2-[1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]benzamide
CID 42814029
N-(2-methoxyethyl)-N-[2-oxo-2-[1-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]benzamide
CID 4691932
1-[2-[1-(4-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 3886767
1-(2-methoxyethyl)-3-(3-methylphenyl)-1-[2-oxo-2-[(1R)-1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]urea
CID 98439828
3-tert-butyl-1-[2-[1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-propan-2-ylurea
CID 3939225
N-[2-[1-(4-tert-butylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)cyclopentanecarboxamide
CID 42796137

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[2-[1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea?
The IUPAC name of 3-benzyl-1-[2-[1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea (CID 4653612) is 3-benzyl-1-[2-[1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea.
What is the SMILES notation for 3-benzyl-1-[2-[1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea?
The canonical SMILES for 3-benzyl-1-[2-[1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea is COCCN(CC(=O)N1CCn2cccc2C1c1ccccc1F)C(=O)NCc1ccccc1.
What is the InChIKey of 3-benzyl-1-[2-[1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea?
The InChIKey is WYPWNBLQUQSLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O3/c1-34-17-16-30(26(33)28-18-20-8-3-2-4-9-20)19-24(32)31-15-14-29-13-7-12-23(29)25(31)21-10-5-6-11-22(21)27/h2-13,25H,14-19H2,1H3,(H,28,33).
What are the key properties of 3-benzyl-1-[2-[1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea?
3-benzyl-1-[2-[1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea has a molecular weight of 464.54 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[2-[1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea is sourced from PubChem (CID 4653612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).