ethyl 4-[[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-(pyrazine-2-carbonyl)amino]benzoate

C27H32N6O4 — CID 3185082

IUPACethyl 4-[[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-(pyrazine-2-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(N(C(=O)c2cnccn2)C(C(=O)NC2CCCCC2)c2cn(C)nc2C)cc1
InChIInChI=1S/C27H32N6O4/c1-4-37-27(36)19-10-12-21(13-11-19)33(26(35)23-16-28-14-15-29-23)24(22-17-32(3)31-18(22)2)25(34)30-20-8-6-5-7-9-20/h10-17,20,24H,4-9H2,1-3H3,(H,30,34)
InChIKeyUMOMMADXVFEWDG-UHFFFAOYSA-N
MW504.59 g/mol
LogP3.53
Rot. Bonds8

About ethyl 4-[[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-(pyrazine-2-carbonyl)amino]benzoate

ethyl 4-[[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-(pyrazine-2-carbonyl)amino]benzoate (PubChem CID 3185082) has the molecular formula C27H32N6O4 and a molecular weight of 504.59 g/mol. Its IUPAC name is ethyl 4-[[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-(pyrazine-2-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-(pyrazine-2-carbonyl)amino]benzoate
PubChem CID3185082
Molecular FormulaC27H32N6O4
Molecular Weight504.59 g/mol
Exact Mass504.25
IUPAC Nameethyl 4-[[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-(pyrazine-2-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(N(C(=O)c2cnccn2)C(C(=O)NC2CCCCC2)c2cn(C)nc2C)cc1
InChIInChI=1S/C27H32N6O4/c1-4-37-27(36)19-10-12-21(13-11-19)33(26(35)23-16-28-14-15-29-23)24(22-17-32(3)31-18(22)2)25(34)30-20-8-6-5-7-9-20/h10-17,20,24H,4-9H2,1-3H3,(H,30,34)
InChIKeyUMOMMADXVFEWDG-UHFFFAOYSA-N
XLogP3.53
TPSA119.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-(pyrazine-2-carbonyl)amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-(pyrazine-2-carbonyl)amino]benzoate?
The IUPAC name of ethyl 4-[[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-(pyrazine-2-carbonyl)amino]benzoate (CID 3185082) is ethyl 4-[[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-(pyrazine-2-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-(pyrazine-2-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-(pyrazine-2-carbonyl)amino]benzoate is CCOC(=O)c1ccc(N(C(=O)c2cnccn2)C(C(=O)NC2CCCCC2)c2cn(C)nc2C)cc1.
What is the InChIKey of ethyl 4-[[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-(pyrazine-2-carbonyl)amino]benzoate?
The InChIKey is UMOMMADXVFEWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O4/c1-4-37-27(36)19-10-12-21(13-11-19)33(26(35)23-16-28-14-15-29-23)24(22-17-32(3)31-18(22)2)25(34)30-20-8-6-5-7-9-20/h10-17,20,24H,4-9H2,1-3H3,(H,30,34).
What are the key properties of ethyl 4-[[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-(pyrazine-2-carbonyl)amino]benzoate?
ethyl 4-[[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-(pyrazine-2-carbonyl)amino]benzoate has a molecular weight of 504.59 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-(pyrazine-2-carbonyl)amino]benzoate is sourced from PubChem (CID 3185082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).