2-ethyl-N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-4-(oxan-4-yloxy)cyclopentane-1-carbohydrazide

C26H33N5O5S — CID 67998233

IUPAC2-ethyl-N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-4-(oxan-4-yloxy)cyclopentane-1-carbohydrazide
SMILESCCC1CC(OC2CCOCC2)CC1C(=O)N(N)c1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)n1
InChIInChI=1S/C26H33N5O5S/c1-3-18-14-20(36-19-9-12-35-13-10-19)15-22(18)26(32)31(27)24-16-28-25-23(29-24)8-11-30(25)37(33,34)21-6-4-17(2)5-7-21/h4-8,11,16,18-20,22H,3,9-10,12-15,27H2,1-2H3
InChIKeyMSXFBMDTQKWLEG-UHFFFAOYSA-N
MW527.65 g/mol
LogP3.18
Rot. Bonds7

About 2-ethyl-N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-4-(oxan-4-yloxy)cyclopentane-1-carbohydrazide

2-ethyl-N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-4-(oxan-4-yloxy)cyclopentane-1-carbohydrazide (PubChem CID 67998233) has the molecular formula C26H33N5O5S and a molecular weight of 527.65 g/mol. Its IUPAC name is 2-ethyl-N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-4-(oxan-4-yloxy)cyclopentane-1-carbohydrazide.

Molecular Properties

Compound Name2-ethyl-N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-4-(oxan-4-yloxy)cyclopentane-1-carbohydrazide
PubChem CID67998233
Molecular FormulaC26H33N5O5S
Molecular Weight527.65 g/mol
Exact Mass527.22
IUPAC Name2-ethyl-N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-4-(oxan-4-yloxy)cyclopentane-1-carbohydrazide
SMILESCCC1CC(OC2CCOCC2)CC1C(=O)N(N)c1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)n1
InChIInChI=1S/C26H33N5O5S/c1-3-18-14-20(36-19-9-12-35-13-10-19)15-22(18)26(32)31(27)24-16-28-25-23(29-24)8-11-30(25)37(33,34)21-6-4-17(2)5-7-21/h4-8,11,16,18-20,22H,3,9-10,12-15,27H2,1-2H3
InChIKeyMSXFBMDTQKWLEG-UHFFFAOYSA-N
XLogP3.18
TPSA129.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.65
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

12-[2-ethyl-4-(oxan-4-yloxy)cyclopentyl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;12-[(1S,2R,4S)-2-ethyl-4-(oxan-4-yloxy)cyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 161001485
3-ethyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]pyrrolidine-1-carboxylic acid
CID 89440095
N-[(1S,3R,4S)-3-ethyl-4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]cyclopentyl]cyclopropanesulfonamide
CID 69012439
benzyl (3R,4R)-3-[2-[ethoxycarbonyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]-4-ethylpyrrolidine-1-carboxylate
CID 175675322
5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine-2-carbohydrazide
CID 174659530
3-[methyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamoyl]piperidine-1-carboxylic acid
CID 175135934
[2-[ethoxycarbonyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl] pyrrolidine-1-carboxylate
CID 175957452
3-methyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]pyrrolidine-1-carboxylic acid
CID 89440448
ethyl N-[3-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]cyclopentyl]carbamate
CID 123820039
benzyl (3R,4S)-3-[4-ethoxy-3-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-4-oxobutanoyl]-4-ethylpyrrolidine-1-carboxylate
CID 135302263
2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;methyl 5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine-2-carboxylate
CID 162025946
methyl-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]diazene
CID 143912182

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-4-(oxan-4-yloxy)cyclopentane-1-carbohydrazide?
The IUPAC name of 2-ethyl-N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-4-(oxan-4-yloxy)cyclopentane-1-carbohydrazide (CID 67998233) is 2-ethyl-N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-4-(oxan-4-yloxy)cyclopentane-1-carbohydrazide.
What is the SMILES notation for 2-ethyl-N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-4-(oxan-4-yloxy)cyclopentane-1-carbohydrazide?
The canonical SMILES for 2-ethyl-N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-4-(oxan-4-yloxy)cyclopentane-1-carbohydrazide is CCC1CC(OC2CCOCC2)CC1C(=O)N(N)c1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)n1.
What is the InChIKey of 2-ethyl-N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-4-(oxan-4-yloxy)cyclopentane-1-carbohydrazide?
The InChIKey is MSXFBMDTQKWLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O5S/c1-3-18-14-20(36-19-9-12-35-13-10-19)15-22(18)26(32)31(27)24-16-28-25-23(29-24)8-11-30(25)37(33,34)21-6-4-17(2)5-7-21/h4-8,11,16,18-20,22H,3,9-10,12-15,27H2,1-2H3.
What are the key properties of 2-ethyl-N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-4-(oxan-4-yloxy)cyclopentane-1-carbohydrazide?
2-ethyl-N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-4-(oxan-4-yloxy)cyclopentane-1-carbohydrazide has a molecular weight of 527.65 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-4-(oxan-4-yloxy)cyclopentane-1-carbohydrazide is sourced from PubChem (CID 67998233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).