3-chloro-N-[2-[(1S)-1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propan-2-ylbenzamide

C25H25ClFN3O2 — CID 92946730

IUPAC3-chloro-N-[2-[(1S)-1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propan-2-ylbenzamide
SMILESCC(C)N(CC(=O)N1CCn2cccc2[C@@H]1c1cccc(F)c1)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C25H25ClFN3O2/c1-17(2)30(25(32)19-7-3-8-20(26)14-19)16-23(31)29-13-12-28-11-5-10-22(28)24(29)18-6-4-9-21(27)15-18/h3-11,14-15,17,24H,12-13,16H2,1-2H3/t24-/m0/s1
InChIKeyIEUIHBCICAIKPB-DEOSSOPVSA-N
MW453.95 g/mol
LogP4.76
Rot. Bonds5

About 3-chloro-N-[2-[(1S)-1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propan-2-ylbenzamide

3-chloro-N-[2-[(1S)-1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propan-2-ylbenzamide (PubChem CID 92946730) has the molecular formula C25H25ClFN3O2 and a molecular weight of 453.95 g/mol. Its IUPAC name is 3-chloro-N-[2-[(1S)-1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-chloro-N-[2-[(1S)-1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propan-2-ylbenzamide
PubChem CID92946730
Molecular FormulaC25H25ClFN3O2
Molecular Weight453.95 g/mol
Exact Mass453.16
IUPAC Name3-chloro-N-[2-[(1S)-1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propan-2-ylbenzamide
SMILESCC(C)N(CC(=O)N1CCn2cccc2[C@@H]1c1cccc(F)c1)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C25H25ClFN3O2/c1-17(2)30(25(32)19-7-3-8-20(26)14-19)16-23(31)29-13-12-28-11-5-10-22(28)24(29)18-6-4-9-21(27)15-18/h3-11,14-15,17,24H,12-13,16H2,1-2H3/t24-/m0/s1
InChIKeyIEUIHBCICAIKPB-DEOSSOPVSA-N
XLogP4.76
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.95
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-3-methoxy-N-propan-2-ylbenzamide
CID 4637987
3-fluoro-N-[2-oxo-2-[1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]-N-propan-2-ylbenzamide
CID 3659813
N-[2-[1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propan-2-ylbutanamide
CID 3957602
1-[2-[(1R)-1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-propan-2-yl-3-[2-(trifluoromethyl)phenyl]urea
CID 93115490
N-[2-[1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propan-2-ylnonanamide
CID 4011132
3-chloro-N-ethyl-N-[2-oxo-2-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]benzamide
CID 42797998
3-methoxy-N-[2-oxo-2-[1-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]-N-propan-2-ylbenzamide
CID 42788181
4-bromo-N-[2-[1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 3505089
N-[2-[1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-2-methyl-N-propylpropanamide
CID 3343131
1-[1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(propan-2-ylamino)ethanone
CID 42779338
N-[2-[1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-3-methoxy-N-propylbenzamide
CID 5099515
1-[2-[1-(3-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-cyclopropyl-3,3-dimethylurea
CID 42812982

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[(1S)-1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propan-2-ylbenzamide?
The IUPAC name of 3-chloro-N-[2-[(1S)-1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propan-2-ylbenzamide (CID 92946730) is 3-chloro-N-[2-[(1S)-1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-chloro-N-[2-[(1S)-1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propan-2-ylbenzamide?
The canonical SMILES for 3-chloro-N-[2-[(1S)-1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propan-2-ylbenzamide is CC(C)N(CC(=O)N1CCn2cccc2[C@@H]1c1cccc(F)c1)C(=O)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[2-[(1S)-1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propan-2-ylbenzamide?
The InChIKey is IEUIHBCICAIKPB-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H25ClFN3O2/c1-17(2)30(25(32)19-7-3-8-20(26)14-19)16-23(31)29-13-12-28-11-5-10-22(28)24(29)18-6-4-9-21(27)15-18/h3-11,14-15,17,24H,12-13,16H2,1-2H3/t24-/m0/s1.
What are the key properties of 3-chloro-N-[2-[(1S)-1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propan-2-ylbenzamide?
3-chloro-N-[2-[(1S)-1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propan-2-ylbenzamide has a molecular weight of 453.95 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-[(1S)-1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 92946730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).