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

C26H27FN4O4 — CID 93305627

IUPACN-tert-butyl-3-fluoro-N-[2-[(1R)-1-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]benzamide
SMILESCC(C)(C)N(CC(=O)N1CCn2cccc2[C@H]1c1ccc([N+](=O)[O-])cc1)C(=O)c1cccc(F)c1
InChIInChI=1S/C26H27FN4O4/c1-26(2,3)30(25(33)19-6-4-7-20(27)16-19)17-23(32)29-15-14-28-13-5-8-22(28)24(29)18-9-11-21(12-10-18)31(34)35/h4-13,16,24H,14-15,17H2,1-3H3/t24-/m1/s1
InChIKeyWRRRXAJRRQGZFF-XMMPIXPASA-N
MW478.52 g/mol
LogP4.41
Rot. Bonds5

About 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

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 (PubChem CID 93305627) has the molecular formula C26H27FN4O4 and a molecular weight of 478.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-tert-butyl-3-fluoro-N-[2-[(1R)-1-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]benzamide
PubChem CID93305627
Molecular FormulaC26H27FN4O4
Molecular Weight478.52 g/mol
Exact Mass478.20
IUPAC NameN-tert-butyl-3-fluoro-N-[2-[(1R)-1-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]benzamide
SMILESCC(C)(C)N(CC(=O)N1CCn2cccc2[C@H]1c1ccc([N+](=O)[O-])cc1)C(=O)c1cccc(F)c1
InChIInChI=1S/C26H27FN4O4/c1-26(2,3)30(25(33)19-6-4-7-20(27)16-19)17-23(32)29-15-14-28-13-5-8-22(28)24(29)18-9-11-21(12-10-18)31(34)35/h4-13,16,24H,14-15,17H2,1-3H3/t24-/m1/s1
InChIKeyWRRRXAJRRQGZFF-XMMPIXPASA-N
XLogP4.41
TPSA88.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
N-tert-butyl-N-[2-[1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]hexanamide
CID 42798001
[1-[4-(dimethylamino)phenyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(3-fluorophenyl)methanone
CID 42812200
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
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
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
N-tert-butyl-N-[2-[(1S)-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]furan-2-carboxamide
CID 93143059
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
(3-fluorophenyl)-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
CID 24859698
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
N-[2-[1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-3-methoxy-N-propylbenzamide
CID 5099515
(1S)-1-(4-fluorophenyl)-N-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136184

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)N(CC(=O)N1CCn2cccc2[C@H]1c1ccc([N+](=O)[O-])cc1)C(=O)c1cccc(F)c1.
What is the InChIKey of 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?
The InChIKey is WRRRXAJRRQGZFF-XMMPIXPASA-N. The full InChI is InChI=1S/C26H27FN4O4/c1-26(2,3)30(25(33)19-6-4-7-20(27)16-19)17-23(32)29-15-14-28-13-5-8-22(28)24(29)18-9-11-21(12-10-18)31(34)35/h4-13,16,24H,14-15,17H2,1-3H3/t24-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 478.52 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 93305627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).