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

C38H39FN6O7 — CID 170354705

IUPACethyl 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
SMILESCCCn1nc(C)c(OCc2ccccc2)c1-c1nc(-c2c(F)c(C(=O)NCc3ccc(OC)cc3OC)n3cc(C)ncc23)c(C(=O)OCC)o1
InChIInChI=1S/C38H39FN6O7/c1-7-16-45-33(34(23(4)43-45)51-21-24-12-10-9-11-13-24)37-42-31(35(52-37)38(47)50-8-2)29-27-19-40-22(3)20-44(27)32(30(29)39)36(46)41-18-25-14-15-26(48-5)17-28(25)49-6/h9-15,17,19-20H,7-8,16,18,21H2,1-6H3,(H,41,46)
InChIKeyIFDBUGBZJXHTTF-UHFFFAOYSA-N
MW710.76 g/mol
LogP6.72
Rot. Bonds14

About 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

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 (PubChem CID 170354705) has the molecular formula C38H39FN6O7 and a molecular weight of 710.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID170354705
Molecular FormulaC38H39FN6O7
Molecular Weight710.76 g/mol
Exact Mass710.29
IUPAC Nameethyl 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
SMILESCCCn1nc(C)c(OCc2ccccc2)c1-c1nc(-c2c(F)c(C(=O)NCc3ccc(OC)cc3OC)n3cc(C)ncc23)c(C(=O)OCC)o1
InChIInChI=1S/C38H39FN6O7/c1-7-16-45-33(34(23(4)43-45)51-21-24-12-10-9-11-13-24)37-42-31(35(52-37)38(47)50-8-2)29-27-19-40-22(3)20-44(27)32(30(29)39)36(46)41-18-25-14-15-26(48-5)17-28(25)49-6/h9-15,17,19-20H,7-8,16,18,21H2,1-6H3,(H,41,46)
InChIKeyIFDBUGBZJXHTTF-UHFFFAOYSA-N
XLogP6.72
TPSA144.24 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500710.76
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Related Compounds

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
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]-3-methylpyrrolo[1,2-a]pyrazine-6-carboxamide
CID 170354643
8-bromo-N-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-methylpyrrolo[1,2-a]pyrazine-6-carboxamide
CID 170354594
N-[(2,4-dimethoxyphenyl)methyl]-5-methyl-1-[2-methyl-5-[3-methyl-1-(2-phenylethyl)-4-phenylmethoxypyrazol-5-yl]-1,2,4-triazol-3-yl]pyrazolo[5,4-c]pyridine-3-carboxamide
CID 170354822
4-[5-(aminomethyl)-2-(2-ethyl-4,5-dimethylpyrazol-3-yl)-1,3-oxazol-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]-1-methylpyrazolo[4,3-c]pyridine-6-carboxamide
CID 158988550
(2-methoxy-4-phenylmethoxyphenyl)methylcarbamic acid
CID 68757706
N-[(2,4-dimethoxyphenyl)methyl]-1-(3-hydroxyprop-1-ynyl)-6-methylimidazo[1,5-a]pyrazine-3-carboxamide
CID 170590268
1-benzyl-N-[(2,4-dimethoxyphenyl)methyl]indole-3-carboxamide
CID 11718287
N-[(2,4-dimethoxyphenyl)methyl]-2,5-dimethylpyrazole-3-carboxamide
CID 87024506
7-bromo-N-[(2,4-dimethoxyphenyl)methyl]-3-methylpyrrolo[1,2-c]pyrimidine-5-carboxamide
CID 170354818
N-[(2,4-dimethoxyphenyl)methyl]-1-propylbenzimidazol-2-amine
CID 937254
N-[(2,4-dimethoxyphenyl)methyl]-2-iodo-5-phenyl-1,3-oxazole-4-carboxamide
CID 141373361

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCn1nc(C)c(OCc2ccccc2)c1-c1nc(-c2c(F)c(C(=O)NCc3ccc(OC)cc3OC)n3cc(C)ncc23)c(C(=O)OCC)o1.
What is the InChIKey of 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?
The InChIKey is IFDBUGBZJXHTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39FN6O7/c1-7-16-45-33(34(23(4)43-45)51-21-24-12-10-9-11-13-24)37-42-31(35(52-37)38(47)50-8-2)29-27-19-40-22(3)20-44(27)32(30(29)39)36(46)41-18-25-14-15-26(48-5)17-28(25)49-6/h9-15,17,19-20H,7-8,16,18,21H2,1-6H3,(H,41,46).
What are the key properties of 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?
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 has a molecular weight of 710.76 g/mol, XLogP of 6.72, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170354705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).