8-bromo-N-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-methylpyrrolo[1,2-a]pyrazine-6-carboxamide

C18H17BrFN3O3 — CID 170354594

IUPAC8-bromo-N-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-methylpyrrolo[1,2-a]pyrazine-6-carboxamide
SMILESCOc1ccc(CNC(=O)c2c(F)c(Br)c3cnc(C)cn23)c(OC)c1
InChIInChI=1S/C18H17BrFN3O3/c1-10-9-23-13(8-21-10)15(19)16(20)17(23)18(24)22-7-11-4-5-12(25-2)6-14(11)26-3/h4-6,8-9H,7H2,1-3H3,(H,22,24)
InChIKeyDEDPTQCTOKPSOG-UHFFFAOYSA-N
MW422.25 g/mol
LogP3.49
Rot. Bonds5

About 8-bromo-N-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-methylpyrrolo[1,2-a]pyrazine-6-carboxamide

8-bromo-N-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-methylpyrrolo[1,2-a]pyrazine-6-carboxamide (PubChem CID 170354594) has the molecular formula C18H17BrFN3O3 and a molecular weight of 422.25 g/mol. Its IUPAC name is 8-bromo-N-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-methylpyrrolo[1,2-a]pyrazine-6-carboxamide.

Molecular Properties

Compound Name8-bromo-N-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-methylpyrrolo[1,2-a]pyrazine-6-carboxamide
PubChem CID170354594
Molecular FormulaC18H17BrFN3O3
Molecular Weight422.25 g/mol
Exact Mass421.04
IUPAC Name8-bromo-N-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-methylpyrrolo[1,2-a]pyrazine-6-carboxamide
SMILESCOc1ccc(CNC(=O)c2c(F)c(Br)c3cnc(C)cn23)c(OC)c1
InChIInChI=1S/C18H17BrFN3O3/c1-10-9-23-13(8-21-10)15(19)16(20)17(23)18(24)22-7-11-4-5-12(25-2)6-14(11)26-3/h4-6,8-9H,7H2,1-3H3,(H,22,24)
InChIKeyDEDPTQCTOKPSOG-UHFFFAOYSA-N
XLogP3.49
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.25
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2,4-dimethoxyphenyl)methyl]-1-(3-hydroxyprop-1-ynyl)-6-methylimidazo[1,5-a]pyrazine-3-carboxamide
CID 170590268
7-bromo-N-[(2,4-dimethoxyphenyl)methyl]-3-methylpyrrolo[1,2-c]pyrimidine-5-carboxamide
CID 170354818
N-[(2,4-dimethoxyphenyl)methyl]-8-[5-(1-ethyl-3-methyl-4-phenylmethoxypyrazol-5-yl)-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-7-fluoro-3-methylpyrrolo[1,2-a]pyrazine-6-carboxamide
CID 170354586
ethyl 4-[6-[(2,4-dimethoxyphenyl)methylcarbamoyl]-7-fluoro-3-methylpyrrolo[1,2-a]pyrazin-8-yl]-2-(3-methyl-4-phenylmethoxy-1-propylpyrazol-5-yl)-1,3-oxazole-5-carboxylate
CID 170354705
N-[(2,4-dimethoxyphenyl)methyl]-2,5-dimethylpyrazole-3-carboxamide
CID 87024506
4-amino-N-[(2,4-dimethoxyphenyl)methyl]pyridine-3-carboxamide
CID 81235643
N-[(2,4-dimethoxyphenyl)methyl]-5-fluoro-6-methylpyridine-2-carboxamide
CID 146080495
N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluorobenzamide
CID 46590232
N-[(2,4-dimethoxyphenyl)methyl]-3-fluoro-4-methylbenzamide
CID 71822155
4,6-dichloro-N-[(2,4-dimethoxyphenyl)methylcarbamoyl]-5-fluoropyridine-3-carboxamide
CID 171769814
N-[(2,4-dimethoxyphenyl)methyl]-6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxamide
CID 71896744
N-[(2,4-dimethoxyphenyl)methyl]-2H-triazole-4-carboxamide
CID 47338634

Frequently Asked Questions

What is the IUPAC name of 8-bromo-N-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-methylpyrrolo[1,2-a]pyrazine-6-carboxamide?
The IUPAC name of 8-bromo-N-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-methylpyrrolo[1,2-a]pyrazine-6-carboxamide (CID 170354594) is 8-bromo-N-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-methylpyrrolo[1,2-a]pyrazine-6-carboxamide.
What is the SMILES notation for 8-bromo-N-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-methylpyrrolo[1,2-a]pyrazine-6-carboxamide?
The canonical SMILES for 8-bromo-N-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-methylpyrrolo[1,2-a]pyrazine-6-carboxamide is COc1ccc(CNC(=O)c2c(F)c(Br)c3cnc(C)cn23)c(OC)c1.
What is the InChIKey of 8-bromo-N-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-methylpyrrolo[1,2-a]pyrazine-6-carboxamide?
The InChIKey is DEDPTQCTOKPSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrFN3O3/c1-10-9-23-13(8-21-10)15(19)16(20)17(23)18(24)22-7-11-4-5-12(25-2)6-14(11)26-3/h4-6,8-9H,7H2,1-3H3,(H,22,24).
What are the key properties of 8-bromo-N-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-methylpyrrolo[1,2-a]pyrazine-6-carboxamide?
8-bromo-N-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-methylpyrrolo[1,2-a]pyrazine-6-carboxamide has a molecular weight of 422.25 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-N-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-methylpyrrolo[1,2-a]pyrazine-6-carboxamide is sourced from PubChem (CID 170354594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).