3-[methyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamoyl]piperidine-1-carboxylic acid

C21H23N5O5S — CID 175135934

IUPAC3-[methyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamoyl]piperidine-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)n2ccc3nc(N(C)C(=O)C4CCCN(C(=O)O)C4)cnc32)cc1
InChIInChI=1S/C21H23N5O5S/c1-14-5-7-16(8-6-14)32(30,31)26-11-9-17-19(26)22-12-18(23-17)24(2)20(27)15-4-3-10-25(13-15)21(28)29/h5-9,11-12,15H,3-4,10,13H2,1-2H3,(H,28,29)
InChIKeyKERRZNUDDUCMRH-UHFFFAOYSA-N
MW457.51 g/mol
LogP2.33
Rot. Bonds4

About 3-[methyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamoyl]piperidine-1-carboxylic acid

3-[methyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamoyl]piperidine-1-carboxylic acid (PubChem CID 175135934) has the molecular formula C21H23N5O5S and a molecular weight of 457.51 g/mol. Its IUPAC name is 3-[methyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamoyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[methyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamoyl]piperidine-1-carboxylic acid
PubChem CID175135934
Molecular FormulaC21H23N5O5S
Molecular Weight457.51 g/mol
Exact Mass457.14
IUPAC Name3-[methyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamoyl]piperidine-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)n2ccc3nc(N(C)C(=O)C4CCCN(C(=O)O)C4)cnc32)cc1
InChIInChI=1S/C21H23N5O5S/c1-14-5-7-16(8-6-14)32(30,31)26-11-9-17-19(26)22-12-18(23-17)24(2)20(27)15-4-3-10-25(13-15)21(28)29/h5-9,11-12,15H,3-4,10,13H2,1-2H3,(H,28,29)
InChIKeyKERRZNUDDUCMRH-UHFFFAOYSA-N
XLogP2.33
TPSA125.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[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
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
tert-butyl (3R)-3-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylamino]methylsulfanyl]piperidine-1-carboxylate
CID 175140978
1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylic acid
CID 122432520
5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine-2-carbohydrazide
CID 174659530
(3S)-N,N-dimethyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 30156240
ethyl N-[3-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]cyclopentyl]carbamate
CID 123820039
5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine-2-carbonitrile
CID 58382109
2-ethyl-N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-4-(oxan-4-yloxy)cyclopentane-1-carbohydrazide
CID 67998233
benzyl (3R,4R)-3-[2-[ethoxycarbonyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]-4-ethylpyrrolidine-1-carboxylate
CID 175675322
[2,2-dimethyl-1-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]propyl]carbamic acid
CID 67216596

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamoyl]piperidine-1-carboxylic acid?
The IUPAC name of 3-[methyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamoyl]piperidine-1-carboxylic acid (CID 175135934) is 3-[methyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamoyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[methyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamoyl]piperidine-1-carboxylic acid?
The canonical SMILES for 3-[methyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamoyl]piperidine-1-carboxylic acid is Cc1ccc(S(=O)(=O)n2ccc3nc(N(C)C(=O)C4CCCN(C(=O)O)C4)cnc32)cc1.
What is the InChIKey of 3-[methyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamoyl]piperidine-1-carboxylic acid?
The InChIKey is KERRZNUDDUCMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O5S/c1-14-5-7-16(8-6-14)32(30,31)26-11-9-17-19(26)22-12-18(23-17)24(2)20(27)15-4-3-10-25(13-15)21(28)29/h5-9,11-12,15H,3-4,10,13H2,1-2H3,(H,28,29).
What are the key properties of 3-[methyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamoyl]piperidine-1-carboxylic acid?
3-[methyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamoyl]piperidine-1-carboxylic acid has a molecular weight of 457.51 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamoyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 175135934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).