N-(3-ethoxyphenyl)-N-[(1R)-1-(4-ethylphenyl)-2-(4-fluoroanilino)-2-oxoethyl]pyrazine-2-carboxamide

C29H27FN4O3 — CID 1435457

IUPACN-(3-ethoxyphenyl)-N-[(1R)-1-(4-ethylphenyl)-2-(4-fluoroanilino)-2-oxoethyl]pyrazine-2-carboxamide
SMILESCCOc1cccc(N(C(=O)c2cnccn2)[C@@H](C(=O)Nc2ccc(F)cc2)c2ccc(CC)cc2)c1
InChIInChI=1S/C29H27FN4O3/c1-3-20-8-10-21(11-9-20)27(28(35)33-23-14-12-22(30)13-15-23)34(29(36)26-19-31-16-17-32-26)24-6-5-7-25(18-24)37-4-2/h5-19,27H,3-4H2,1-2H3,(H,33,35)/t27-/m1/s1
InChIKeyNFAUZKRGCDFSLU-HHHXNRCGSA-N
MW498.56 g/mol
LogP5.60
Rot. Bonds9

About N-(3-ethoxyphenyl)-N-[(1R)-1-(4-ethylphenyl)-2-(4-fluoroanilino)-2-oxoethyl]pyrazine-2-carboxamide

N-(3-ethoxyphenyl)-N-[(1R)-1-(4-ethylphenyl)-2-(4-fluoroanilino)-2-oxoethyl]pyrazine-2-carboxamide (PubChem CID 1435457) has the molecular formula C29H27FN4O3 and a molecular weight of 498.56 g/mol. Its IUPAC name is N-(3-ethoxyphenyl)-N-[(1R)-1-(4-ethylphenyl)-2-(4-fluoroanilino)-2-oxoethyl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-(3-ethoxyphenyl)-N-[(1R)-1-(4-ethylphenyl)-2-(4-fluoroanilino)-2-oxoethyl]pyrazine-2-carboxamide
PubChem CID1435457
Molecular FormulaC29H27FN4O3
Molecular Weight498.56 g/mol
Exact Mass498.21
IUPAC NameN-(3-ethoxyphenyl)-N-[(1R)-1-(4-ethylphenyl)-2-(4-fluoroanilino)-2-oxoethyl]pyrazine-2-carboxamide
SMILESCCOc1cccc(N(C(=O)c2cnccn2)[C@@H](C(=O)Nc2ccc(F)cc2)c2ccc(CC)cc2)c1
InChIInChI=1S/C29H27FN4O3/c1-3-20-8-10-21(11-9-20)27(28(35)33-23-14-12-22(30)13-15-23)34(29(36)26-19-31-16-17-32-26)24-6-5-7-25(18-24)37-4-2/h5-19,27H,3-4H2,1-2H3,(H,33,35)/t27-/m1/s1
InChIKeyNFAUZKRGCDFSLU-HHHXNRCGSA-N
XLogP5.60
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.56
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-ethoxyphenyl)-N-[(1R)-2-(4-fluoroanilino)-1-(2-methylphenyl)-2-oxoethyl]pyrazine-2-carboxamide
CID 1434805
N-(4-ethylphenyl)-N-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]pyrazine-2-carboxamide
CID 3202136
N-(4-ethylphenyl)-N-[2-(4-fluoroanilino)-1-(3-methoxyphenyl)-2-oxoethyl]pyrazine-2-carboxamide
CID 3202071
N-[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl]-N-(3-methylphenyl)pyrazine-2-carboxamide
CID 1435591
N-[2-(4-fluoroanilino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-phenylpyrazine-2-carboxamide
CID 3202116
N-[2-(4-fluoroanilino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(4-fluorophenyl)pyrazine-2-carboxamide
CID 3202114
N-[(1S)-2-(4-fluoroanilino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(4-methoxyphenyl)pyrazine-2-carboxamide
CID 1434704
N-(3,5-dimethylphenyl)-N-[(1R)-2-(4-fluoroanilino)-1-(4-fluorophenyl)-2-oxoethyl]pyrazine-2-carboxamide
CID 1434723
N-benzyl-N-[1-(4-ethoxyphenyl)-2-(4-fluoroanilino)-2-oxoethyl]pyrazine-2-carboxamide
CID 3202118
N-[(1S)-1-(4-ethoxyphenyl)-2-(4-fluoroanilino)-2-oxoethyl]-N-[(4-methylphenyl)methyl]pyrazine-2-carboxamide
CID 1435530
N-[2-(4-fluoroanilino)-1-(3-methoxyphenyl)-2-oxoethyl]-N-(4-methoxyphenyl)pyrazine-2-carboxamide
CID 3202069
methyl 3-[[2-(4-fluoroanilino)-1-(2-methylphenyl)-2-oxoethyl]-(pyrazine-2-carbonyl)amino]benzoate
CID 4550731

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxyphenyl)-N-[(1R)-1-(4-ethylphenyl)-2-(4-fluoroanilino)-2-oxoethyl]pyrazine-2-carboxamide?
The IUPAC name of N-(3-ethoxyphenyl)-N-[(1R)-1-(4-ethylphenyl)-2-(4-fluoroanilino)-2-oxoethyl]pyrazine-2-carboxamide (CID 1435457) is N-(3-ethoxyphenyl)-N-[(1R)-1-(4-ethylphenyl)-2-(4-fluoroanilino)-2-oxoethyl]pyrazine-2-carboxamide.
What is the SMILES notation for N-(3-ethoxyphenyl)-N-[(1R)-1-(4-ethylphenyl)-2-(4-fluoroanilino)-2-oxoethyl]pyrazine-2-carboxamide?
The canonical SMILES for N-(3-ethoxyphenyl)-N-[(1R)-1-(4-ethylphenyl)-2-(4-fluoroanilino)-2-oxoethyl]pyrazine-2-carboxamide is CCOc1cccc(N(C(=O)c2cnccn2)[C@@H](C(=O)Nc2ccc(F)cc2)c2ccc(CC)cc2)c1.
What is the InChIKey of N-(3-ethoxyphenyl)-N-[(1R)-1-(4-ethylphenyl)-2-(4-fluoroanilino)-2-oxoethyl]pyrazine-2-carboxamide?
The InChIKey is NFAUZKRGCDFSLU-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H27FN4O3/c1-3-20-8-10-21(11-9-20)27(28(35)33-23-14-12-22(30)13-15-23)34(29(36)26-19-31-16-17-32-26)24-6-5-7-25(18-24)37-4-2/h5-19,27H,3-4H2,1-2H3,(H,33,35)/t27-/m1/s1.
What are the key properties of N-(3-ethoxyphenyl)-N-[(1R)-1-(4-ethylphenyl)-2-(4-fluoroanilino)-2-oxoethyl]pyrazine-2-carboxamide?
N-(3-ethoxyphenyl)-N-[(1R)-1-(4-ethylphenyl)-2-(4-fluoroanilino)-2-oxoethyl]pyrazine-2-carboxamide has a molecular weight of 498.56 g/mol, XLogP of 5.60, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxyphenyl)-N-[(1R)-1-(4-ethylphenyl)-2-(4-fluoroanilino)-2-oxoethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 1435457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).