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

C21H28FN3O3S — CID 42813046

IUPACN-[2-[1-(4-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-(2-methylpropyl)ethanesulfonamide
SMILESCCS(=O)(=O)N(CC(=O)N1CCn2cccc2C1c1ccc(F)cc1)CC(C)C
InChIInChI=1S/C21H28FN3O3S/c1-4-29(27,28)24(14-16(2)3)15-20(26)25-13-12-23-11-5-6-19(23)21(25)17-7-9-18(22)10-8-17/h5-11,16,21H,4,12-15H2,1-3H3
InChIKeyNUCIBXPZMYKURQ-UHFFFAOYSA-N
MW421.54 g/mol
LogP2.87
Rot. Bonds7

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

N-[2-[1-(4-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-(2-methylpropyl)ethanesulfonamide (PubChem CID 42813046) has the molecular formula C21H28FN3O3S and a molecular weight of 421.54 g/mol. Its IUPAC name is N-[2-[1-(4-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-(2-methylpropyl)ethanesulfonamide.

Molecular Properties

Compound NameN-[2-[1-(4-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-(2-methylpropyl)ethanesulfonamide
PubChem CID42813046
Molecular FormulaC21H28FN3O3S
Molecular Weight421.54 g/mol
Exact Mass421.18
IUPAC NameN-[2-[1-(4-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-(2-methylpropyl)ethanesulfonamide
SMILESCCS(=O)(=O)N(CC(=O)N1CCn2cccc2C1c1ccc(F)cc1)CC(C)C
InChIInChI=1S/C21H28FN3O3S/c1-4-29(27,28)24(14-16(2)3)15-20(26)25-13-12-23-11-5-6-19(23)21(25)17-7-9-18(22)10-8-17/h5-11,16,21H,4,12-15H2,1-3H3
InChIKeyNUCIBXPZMYKURQ-UHFFFAOYSA-N
XLogP2.87
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(tert-butylamino)-1-[1-(4-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone
CID 42812378
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-(4-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-propan-2-yl-3-[2-(trifluoromethyl)phenyl]urea
CID 92908820
methyl N-(2-methylpropyl)-N-[2-oxo-2-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]carbamate
CID 42813711
3-methyl-N-[2-oxo-2-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]-N-propylbutanamide
CID 42788172
N-[2-[1-(3,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-ethylmethanesulfonamide
CID 83282094
3-methyl-1-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)butan-1-one
CID 4136305
N-[2-[1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-2-methyl-N-propylpropanamide
CID 3343131
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-cyclopentyl-1-[1-(4-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propan-1-one
CID 3624003
1-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)butan-1-one
CID 110647019
1-(4-fluorophenyl)-N-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 4609321

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(4-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-(2-methylpropyl)ethanesulfonamide?
The IUPAC name of N-[2-[1-(4-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-(2-methylpropyl)ethanesulfonamide (CID 42813046) is N-[2-[1-(4-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-(2-methylpropyl)ethanesulfonamide.
What is the SMILES notation for N-[2-[1-(4-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-(2-methylpropyl)ethanesulfonamide?
The canonical SMILES for N-[2-[1-(4-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-(2-methylpropyl)ethanesulfonamide is CCS(=O)(=O)N(CC(=O)N1CCn2cccc2C1c1ccc(F)cc1)CC(C)C.
What is the InChIKey of N-[2-[1-(4-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-(2-methylpropyl)ethanesulfonamide?
The InChIKey is NUCIBXPZMYKURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O3S/c1-4-29(27,28)24(14-16(2)3)15-20(26)25-13-12-23-11-5-6-19(23)21(25)17-7-9-18(22)10-8-17/h5-11,16,21H,4,12-15H2,1-3H3.
What are the key properties of N-[2-[1-(4-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-(2-methylpropyl)ethanesulfonamide?
N-[2-[1-(4-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-(2-methylpropyl)ethanesulfonamide has a molecular weight of 421.54 g/mol, XLogP of 2.87, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(4-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-(2-methylpropyl)ethanesulfonamide is sourced from PubChem (CID 42813046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).