(1R)-1-(4-bromophenyl)-N-(2,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide

C22H22BrN3O3 — CID 42546461

IUPAC(1R)-1-(4-bromophenyl)-N-(2,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
SMILESCOc1ccc(NC(=O)N2CCn3cccc3[C@H]2c2ccc(Br)cc2)c(OC)c1
InChIInChI=1S/C22H22BrN3O3/c1-28-17-9-10-18(20(14-17)29-2)24-22(27)26-13-12-25-11-3-4-19(25)21(26)15-5-7-16(23)8-6-15/h3-11,14,21H,12-13H2,1-2H3,(H,24,27)/t21-/m1/s1
InChIKeyJNCPVHWGIBIHKK-OAQYLSRUSA-N
MW456.34 g/mol
LogP4.90
Rot. Bonds4

About (1R)-1-(4-bromophenyl)-N-(2,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide

(1R)-1-(4-bromophenyl)-N-(2,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide (PubChem CID 42546461) has the molecular formula C22H22BrN3O3 and a molecular weight of 456.34 g/mol. Its IUPAC name is (1R)-1-(4-bromophenyl)-N-(2,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide.

Molecular Properties

Compound Name(1R)-1-(4-bromophenyl)-N-(2,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
PubChem CID42546461
Molecular FormulaC22H22BrN3O3
Molecular Weight456.34 g/mol
Exact Mass455.08
IUPAC Name(1R)-1-(4-bromophenyl)-N-(2,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
SMILESCOc1ccc(NC(=O)N2CCn3cccc3[C@H]2c2ccc(Br)cc2)c(OC)c1
InChIInChI=1S/C22H22BrN3O3/c1-28-17-9-10-18(20(14-17)29-2)24-22(27)26-13-12-25-11-3-4-19(25)21(26)15-5-7-16(23)8-6-15/h3-11,14,21H,12-13H2,1-2H3,(H,24,27)/t21-/m1/s1
InChIKeyJNCPVHWGIBIHKK-OAQYLSRUSA-N
XLogP4.90
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.34
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-N-(2,4-dimethoxyphenyl)-1-pyridin-4-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 7589956
(1R)-N-(2,4-dimethoxyphenyl)-1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 7589992
N-(2-methoxyphenyl)-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 4060887
1-(4-chlorophenyl)-N-(2-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 16810849
1-(4-methoxyphenyl)-N-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 16810890
3-(2,4-dimethoxyphenyl)-1-[2-[(1R)-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-propylurea
CID 92961927
(1R)-1-(4-ethoxyphenyl)-N-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 7589683
1-(4-methoxyphenyl)-N-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 18580555
1-(3-fluorophenyl)-N-(2-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 4091467
N,1-bis(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 18580564
1-(2,4-dimethoxyphenyl)-N-(3,4-dimethylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 43994575
1-(2,5-dimethoxyphenyl)-N-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 18580576

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(4-bromophenyl)-N-(2,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
The IUPAC name of (1R)-1-(4-bromophenyl)-N-(2,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide (CID 42546461) is (1R)-1-(4-bromophenyl)-N-(2,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide.
What is the SMILES notation for (1R)-1-(4-bromophenyl)-N-(2,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
The canonical SMILES for (1R)-1-(4-bromophenyl)-N-(2,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide is COc1ccc(NC(=O)N2CCn3cccc3[C@H]2c2ccc(Br)cc2)c(OC)c1.
What is the InChIKey of (1R)-1-(4-bromophenyl)-N-(2,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
The InChIKey is JNCPVHWGIBIHKK-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H22BrN3O3/c1-28-17-9-10-18(20(14-17)29-2)24-22(27)26-13-12-25-11-3-4-19(25)21(26)15-5-7-16(23)8-6-15/h3-11,14,21H,12-13H2,1-2H3,(H,24,27)/t21-/m1/s1.
What are the key properties of (1R)-1-(4-bromophenyl)-N-(2,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
(1R)-1-(4-bromophenyl)-N-(2,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide has a molecular weight of 456.34 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(4-bromophenyl)-N-(2,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide is sourced from PubChem (CID 42546461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).