4-cyanopyridine-2-sulfonamide;ethyl 4-(cyclobutylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

C20H22N6O4S — CID 155599727

IUPAC4-cyanopyridine-2-sulfonamide;ethyl 4-(cyclobutylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2[nH]ccc2c1NC1CCC1.N#Cc1ccnc(S(N)(=O)=O)c1
InChIInChI=1S/C14H17N3O2.C6H5N3O2S/c1-2-19-14(18)11-8-16-13-10(6-7-15-13)12(11)17-9-4-3-5-9;7-4-5-1-2-9-6(3-5)12(8,10)11/h6-9H,2-5H2,1H3,(H2,15,16,17);1-3H,(H2,8,10,11)
InChIKeyBYCUTDVVSYDLBC-UHFFFAOYSA-N
MW442.50 g/mol
LogP2.30
Rot. Bonds5

About 4-cyanopyridine-2-sulfonamide;ethyl 4-(cyclobutylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

4-cyanopyridine-2-sulfonamide;ethyl 4-(cyclobutylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 155599727) has the molecular formula C20H22N6O4S and a molecular weight of 442.50 g/mol. Its IUPAC name is 4-cyanopyridine-2-sulfonamide;ethyl 4-(cyclobutylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Name4-cyanopyridine-2-sulfonamide;ethyl 4-(cyclobutylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID155599727
Molecular FormulaC20H22N6O4S
Molecular Weight442.50 g/mol
Exact Mass442.14
IUPAC Name4-cyanopyridine-2-sulfonamide;ethyl 4-(cyclobutylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2[nH]ccc2c1NC1CCC1.N#Cc1ccnc(S(N)(=O)=O)c1
InChIInChI=1S/C14H17N3O2.C6H5N3O2S/c1-2-19-14(18)11-8-16-13-10(6-7-15-13)12(11)17-9-4-3-5-9;7-4-5-1-2-9-6(3-5)12(8,10)11/h6-9H,2-5H2,1H3,(H2,15,16,17);1-3H,(H2,8,10,11)
InChIKeyBYCUTDVVSYDLBC-UHFFFAOYSA-N
XLogP2.30
TPSA163.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-cyanopyridine-2-sulfonamide;ethyl 4-(cyclobutylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of 4-cyanopyridine-2-sulfonamide;ethyl 4-(cyclobutylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 155599727) is 4-cyanopyridine-2-sulfonamide;ethyl 4-(cyclobutylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for 4-cyanopyridine-2-sulfonamide;ethyl 4-(cyclobutylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for 4-cyanopyridine-2-sulfonamide;ethyl 4-(cyclobutylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2[nH]ccc2c1NC1CCC1.N#Cc1ccnc(S(N)(=O)=O)c1.
What is the InChIKey of 4-cyanopyridine-2-sulfonamide;ethyl 4-(cyclobutylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is BYCUTDVVSYDLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2.C6H5N3O2S/c1-2-19-14(18)11-8-16-13-10(6-7-15-13)12(11)17-9-4-3-5-9;7-4-5-1-2-9-6(3-5)12(8,10)11/h6-9H,2-5H2,1H3,(H2,15,16,17);1-3H,(H2,8,10,11).
What are the key properties of 4-cyanopyridine-2-sulfonamide;ethyl 4-(cyclobutylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
4-cyanopyridine-2-sulfonamide;ethyl 4-(cyclobutylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 442.50 g/mol, XLogP of 2.30, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyanopyridine-2-sulfonamide;ethyl 4-(cyclobutylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 155599727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).