[4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamic acid

C23H26N6O5S — CID 69014852

IUPAC[4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamic acid
SMILESCc1ccc(S(=O)(=O)n2ccc3nc(NNC(=O)C45CCC(NC(=O)O)(CC4)CC5)cnc32)cc1
InChIInChI=1S/C23H26N6O5S/c1-15-2-4-16(5-3-15)35(33,34)29-13-6-17-19(29)24-14-18(25-17)27-28-20(30)22-7-10-23(11-8-22,12-9-22)26-21(31)32/h2-6,13-14,26H,7-12H2,1H3,(H,25,27)(H,28,30)(H,31,32)
InChIKeyWMOUNZYWFMGYRV-UHFFFAOYSA-N
MW498.57 g/mol
LogP2.78
Rot. Bonds6

About [4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamic acid

[4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamic acid (PubChem CID 69014852) has the molecular formula C23H26N6O5S and a molecular weight of 498.57 g/mol. Its IUPAC name is [4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamic acid.

Molecular Properties

Compound Name[4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamic acid
PubChem CID69014852
Molecular FormulaC23H26N6O5S
Molecular Weight498.57 g/mol
Exact Mass498.17
IUPAC Name[4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamic acid
SMILESCc1ccc(S(=O)(=O)n2ccc3nc(NNC(=O)C45CCC(NC(=O)O)(CC4)CC5)cnc32)cc1
InChIInChI=1S/C23H26N6O5S/c1-15-2-4-16(5-3-15)35(33,34)29-13-6-17-19(29)24-14-18(25-17)27-28-20(30)22-7-10-23(11-8-22,12-9-22)26-21(31)32/h2-6,13-14,26H,7-12H2,1H3,(H,25,27)(H,28,30)(H,31,32)
InChIKeyWMOUNZYWFMGYRV-UHFFFAOYSA-N
XLogP2.78
TPSA155.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamic acid?
The IUPAC name of [4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamic acid (CID 69014852) is [4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamic acid.
What is the SMILES notation for [4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamic acid?
The canonical SMILES for [4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamic acid is Cc1ccc(S(=O)(=O)n2ccc3nc(NNC(=O)C45CCC(NC(=O)O)(CC4)CC5)cnc32)cc1.
What is the InChIKey of [4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamic acid?
The InChIKey is WMOUNZYWFMGYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O5S/c1-15-2-4-16(5-3-15)35(33,34)29-13-6-17-19(29)24-14-18(25-17)27-28-20(30)22-7-10-23(11-8-22,12-9-22)26-21(31)32/h2-6,13-14,26H,7-12H2,1H3,(H,25,27)(H,28,30)(H,31,32).
What are the key properties of [4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamic acid?
[4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamic acid has a molecular weight of 498.57 g/mol, XLogP of 2.78, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamic acid is sourced from PubChem (CID 69014852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).