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

C26H27F2N3O2 — CID 93305531

IUPACN-tert-butyl-3-fluoro-N-[2-[(1S)-1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]benzamide
SMILESCC(C)(C)N(CC(=O)N1CCn2cccc2[C@@H]1c1ccccc1F)C(=O)c1cccc(F)c1
InChIInChI=1S/C26H27F2N3O2/c1-26(2,3)31(25(33)18-8-6-9-19(27)16-18)17-23(32)30-15-14-29-13-7-12-22(29)24(30)20-10-4-5-11-21(20)28/h4-13,16,24H,14-15,17H2,1-3H3/t24-/m0/s1
InChIKeyKNCKCVUTMARQCN-DEOSSOPVSA-N
MW451.52 g/mol
LogP4.64
Rot. Bonds4

About 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

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 (PubChem CID 93305531) has the molecular formula C26H27F2N3O2 and a molecular weight of 451.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-tert-butyl-3-fluoro-N-[2-[(1S)-1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]benzamide
PubChem CID93305531
Molecular FormulaC26H27F2N3O2
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC NameN-tert-butyl-3-fluoro-N-[2-[(1S)-1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]benzamide
SMILESCC(C)(C)N(CC(=O)N1CCn2cccc2[C@@H]1c1ccccc1F)C(=O)c1cccc(F)c1
InChIInChI=1S/C26H27F2N3O2/c1-26(2,3)31(25(33)18-8-6-9-19(27)16-18)17-23(32)30-15-14-29-13-7-12-22(29)24(30)20-10-4-5-11-21(20)28/h4-13,16,24H,14-15,17H2,1-3H3/t24-/m0/s1
InChIKeyKNCKCVUTMARQCN-DEOSSOPVSA-N
XLogP4.64
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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-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
N-tert-butyl-N-[2-[(1S)-1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]cyclopropanecarboxamide
CID 93305367
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
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
N-tert-butyl-N-[2-[1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]hexanamide
CID 42798001
N-[2-[1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propylpentanamide
CID 3424121
N-tert-butyl-N-[2-[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]thiophene-2-carboxamide
CID 93305598
N-[2-[1-(2,4-difluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]acetamide
CID 68696123
N-tert-butyl-N-[2-[(1S)-1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-3,3-dimethylbutanamide
CID 93305748
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
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-3-fluoro-N-[2-[(1S)-1-(2-fluorophenyl)-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-[(1S)-1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]benzamide (CID 93305531) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)N(CC(=O)N1CCn2cccc2[C@@H]1c1ccccc1F)C(=O)c1cccc(F)c1.
What is the InChIKey of 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?
The InChIKey is KNCKCVUTMARQCN-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H27F2N3O2/c1-26(2,3)31(25(33)18-8-6-9-19(27)16-18)17-23(32)30-15-14-29-13-7-12-22(29)24(30)20-10-4-5-11-21(20)28/h4-13,16,24H,14-15,17H2,1-3H3/t24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 451.52 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 93305531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).