ethyl 4-[[3-[(3-cyanophenyl)sulfonylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

C21H21N5O4S — CID 155599692

IUPACethyl 4-[[3-[(3-cyanophenyl)sulfonylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2[nH]ccc2c1NC1CC(NS(=O)(=O)c2cccc(C#N)c2)C1
InChIInChI=1S/C21H21N5O4S/c1-2-30-21(27)18-12-24-20-17(6-7-23-20)19(18)25-14-9-15(10-14)26-31(28,29)16-5-3-4-13(8-16)11-22/h3-8,12,14-15,26H,2,9-10H2,1H3,(H2,23,24,25)
InChIKeyULUOGXYQKRIZKB-UHFFFAOYSA-N
MW439.50 g/mol
LogP2.53
Rot. Bonds7

About ethyl 4-[[3-[(3-cyanophenyl)sulfonylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

ethyl 4-[[3-[(3-cyanophenyl)sulfonylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 155599692) has the molecular formula C21H21N5O4S and a molecular weight of 439.50 g/mol. Its IUPAC name is ethyl 4-[[3-[(3-cyanophenyl)sulfonylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[3-[(3-cyanophenyl)sulfonylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID155599692
Molecular FormulaC21H21N5O4S
Molecular Weight439.50 g/mol
Exact Mass439.13
IUPAC Nameethyl 4-[[3-[(3-cyanophenyl)sulfonylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2[nH]ccc2c1NC1CC(NS(=O)(=O)c2cccc(C#N)c2)C1
InChIInChI=1S/C21H21N5O4S/c1-2-30-21(27)18-12-24-20-17(6-7-23-20)19(18)25-14-9-15(10-14)26-31(28,29)16-5-3-4-13(8-16)11-22/h3-8,12,14-15,26H,2,9-10H2,1H3,(H2,23,24,25)
InChIKeyULUOGXYQKRIZKB-UHFFFAOYSA-N
XLogP2.53
TPSA136.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-[(3-cyanophenyl)sulfonylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-[[3-[(3-cyanophenyl)sulfonylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 155599692) is ethyl 4-[[3-[(3-cyanophenyl)sulfonylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-[[3-[(3-cyanophenyl)sulfonylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-[[3-[(3-cyanophenyl)sulfonylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2[nH]ccc2c1NC1CC(NS(=O)(=O)c2cccc(C#N)c2)C1.
What is the InChIKey of ethyl 4-[[3-[(3-cyanophenyl)sulfonylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is ULUOGXYQKRIZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4S/c1-2-30-21(27)18-12-24-20-17(6-7-23-20)19(18)25-14-9-15(10-14)26-31(28,29)16-5-3-4-13(8-16)11-22/h3-8,12,14-15,26H,2,9-10H2,1H3,(H2,23,24,25).
What are the key properties of ethyl 4-[[3-[(3-cyanophenyl)sulfonylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
ethyl 4-[[3-[(3-cyanophenyl)sulfonylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 439.50 g/mol, XLogP of 2.53, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-[(3-cyanophenyl)sulfonylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 155599692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).