N-tert-butyl-N-[2-[1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]hexanamide

C25H34FN3O2 — CID 42798001

IUPACN-tert-butyl-N-[2-[1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]hexanamide
SMILESCCCCCC(=O)N(CC(=O)N1CCn2cccc2C1c1cccc(F)c1)C(C)(C)C
InChIInChI=1S/C25H34FN3O2/c1-5-6-7-13-22(30)29(25(2,3)4)18-23(31)28-16-15-27-14-9-12-21(27)24(28)19-10-8-11-20(26)17-19/h8-12,14,17,24H,5-7,13,15-16,18H2,1-4H3
InChIKeyRNCMPFXPRMQTDL-UHFFFAOYSA-N
MW427.56 g/mol
LogP4.77
Rot. Bonds7

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

N-tert-butyl-N-[2-[1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]hexanamide (PubChem CID 42798001) has the molecular formula C25H34FN3O2 and a molecular weight of 427.56 g/mol. Its IUPAC name is N-tert-butyl-N-[2-[1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]hexanamide.

Molecular Properties

Compound NameN-tert-butyl-N-[2-[1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]hexanamide
PubChem CID42798001
Molecular FormulaC25H34FN3O2
Molecular Weight427.56 g/mol
Exact Mass427.26
IUPAC NameN-tert-butyl-N-[2-[1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]hexanamide
SMILESCCCCCC(=O)N(CC(=O)N1CCn2cccc2C1c1cccc(F)c1)C(C)(C)C
InChIInChI=1S/C25H34FN3O2/c1-5-6-7-13-22(30)29(25(2,3)4)18-23(31)28-16-15-27-14-9-12-21(27)24(28)19-10-8-11-20(26)17-19/h8-12,14,17,24H,5-7,13,15-16,18H2,1-4H3
InChIKeyRNCMPFXPRMQTDL-UHFFFAOYSA-N
XLogP4.77
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.56
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propan-2-ylnonanamide
CID 4011132
N-[2-[1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propan-2-ylbutanamide
CID 3957602
N-[2-[1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-2-methyl-N-propylpropanamide
CID 3343131
4-butoxy-N-[2-[1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propylbenzamide
CID 3921934
N-[2-[1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propylthiophene-2-carboxamide
CID 3465699
1-[1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]nonan-1-one
CID 4057626
1-[1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-phenylpropan-1-one
CID 4104891
N-[2-[1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-3-methoxy-N-propylbenzamide
CID 5099515
N-tert-butyl-3-fluoro-N-[2-[(1R)-1-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]benzamide
CID 93305627
1-[1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(propan-2-ylamino)ethanone
CID 42779338
N-tert-butyl-3-fluoro-N-[2-[(1S)-1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]benzamide
CID 93305531
1-tert-butyl-3-ethyl-1-[2-oxo-2-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]urea
CID 42813729

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[2-[1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]hexanamide?
The IUPAC name of N-tert-butyl-N-[2-[1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]hexanamide (CID 42798001) is N-tert-butyl-N-[2-[1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]hexanamide.
What is the SMILES notation for N-tert-butyl-N-[2-[1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]hexanamide?
The canonical SMILES for N-tert-butyl-N-[2-[1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]hexanamide is CCCCCC(=O)N(CC(=O)N1CCn2cccc2C1c1cccc(F)c1)C(C)(C)C.
What is the InChIKey of N-tert-butyl-N-[2-[1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]hexanamide?
The InChIKey is RNCMPFXPRMQTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN3O2/c1-5-6-7-13-22(30)29(25(2,3)4)18-23(31)28-16-15-27-14-9-12-21(27)24(28)19-10-8-11-20(26)17-19/h8-12,14,17,24H,5-7,13,15-16,18H2,1-4H3.
What are the key properties of N-tert-butyl-N-[2-[1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]hexanamide?
N-tert-butyl-N-[2-[1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]hexanamide has a molecular weight of 427.56 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-[2-[1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]hexanamide is sourced from PubChem (CID 42798001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).