5-[3-cyano-1-(cyclobutadienyl)-5-ethylpyrrolo[2,3-b]pyridin-2-yl]-N-propan-2-ylpyridine-2-sulfonamide

C22H21N5O2S — CID 66734496

IUPAC5-[3-cyano-1-(cyclobutadienyl)-5-ethylpyrrolo[2,3-b]pyridin-2-yl]-N-propan-2-ylpyridine-2-sulfonamide
SMILESCCc1cnc2c(c1)c(C#N)c(-c1ccc(S(=O)(=O)NC(C)C)nc1)n2C1=CC=C1
InChIInChI=1S/C22H21N5O2S/c1-4-15-10-18-19(11-23)21(27(17-6-5-7-17)22(18)25-12-15)16-8-9-20(24-13-16)30(28,29)26-14(2)3/h5-10,12-14,26H,4H2,1-3H3
InChIKeyYZKLZIOQKKTJHQ-UHFFFAOYSA-N
MW419.51 g/mol
LogP3.63
Rot. Bonds6

About 5-[3-cyano-1-(cyclobutadienyl)-5-ethylpyrrolo[2,3-b]pyridin-2-yl]-N-propan-2-ylpyridine-2-sulfonamide

5-[3-cyano-1-(cyclobutadienyl)-5-ethylpyrrolo[2,3-b]pyridin-2-yl]-N-propan-2-ylpyridine-2-sulfonamide (PubChem CID 66734496) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is 5-[3-cyano-1-(cyclobutadienyl)-5-ethylpyrrolo[2,3-b]pyridin-2-yl]-N-propan-2-ylpyridine-2-sulfonamide.

Molecular Properties

Compound Name5-[3-cyano-1-(cyclobutadienyl)-5-ethylpyrrolo[2,3-b]pyridin-2-yl]-N-propan-2-ylpyridine-2-sulfonamide
PubChem CID66734496
Molecular FormulaC22H21N5O2S
Molecular Weight419.51 g/mol
Exact Mass419.14
IUPAC Name5-[3-cyano-1-(cyclobutadienyl)-5-ethylpyrrolo[2,3-b]pyridin-2-yl]-N-propan-2-ylpyridine-2-sulfonamide
SMILESCCc1cnc2c(c1)c(C#N)c(-c1ccc(S(=O)(=O)NC(C)C)nc1)n2C1=CC=C1
InChIInChI=1S/C22H21N5O2S/c1-4-15-10-18-19(11-23)21(27(17-6-5-7-17)22(18)25-12-15)16-8-9-20(24-13-16)30(28,29)26-14(2)3/h5-10,12-14,26H,4H2,1-3H3
InChIKeyYZKLZIOQKKTJHQ-UHFFFAOYSA-N
XLogP3.63
TPSA100.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-cyano-1-(cyclobutadienyl)-5-ethylpyrrolo[2,3-b]pyridin-2-yl]-N-propan-2-ylpyridine-2-sulfonamide?
The IUPAC name of 5-[3-cyano-1-(cyclobutadienyl)-5-ethylpyrrolo[2,3-b]pyridin-2-yl]-N-propan-2-ylpyridine-2-sulfonamide (CID 66734496) is 5-[3-cyano-1-(cyclobutadienyl)-5-ethylpyrrolo[2,3-b]pyridin-2-yl]-N-propan-2-ylpyridine-2-sulfonamide.
What is the SMILES notation for 5-[3-cyano-1-(cyclobutadienyl)-5-ethylpyrrolo[2,3-b]pyridin-2-yl]-N-propan-2-ylpyridine-2-sulfonamide?
The canonical SMILES for 5-[3-cyano-1-(cyclobutadienyl)-5-ethylpyrrolo[2,3-b]pyridin-2-yl]-N-propan-2-ylpyridine-2-sulfonamide is CCc1cnc2c(c1)c(C#N)c(-c1ccc(S(=O)(=O)NC(C)C)nc1)n2C1=CC=C1.
What is the InChIKey of 5-[3-cyano-1-(cyclobutadienyl)-5-ethylpyrrolo[2,3-b]pyridin-2-yl]-N-propan-2-ylpyridine-2-sulfonamide?
The InChIKey is YZKLZIOQKKTJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S/c1-4-15-10-18-19(11-23)21(27(17-6-5-7-17)22(18)25-12-15)16-8-9-20(24-13-16)30(28,29)26-14(2)3/h5-10,12-14,26H,4H2,1-3H3.
What are the key properties of 5-[3-cyano-1-(cyclobutadienyl)-5-ethylpyrrolo[2,3-b]pyridin-2-yl]-N-propan-2-ylpyridine-2-sulfonamide?
5-[3-cyano-1-(cyclobutadienyl)-5-ethylpyrrolo[2,3-b]pyridin-2-yl]-N-propan-2-ylpyridine-2-sulfonamide has a molecular weight of 419.51 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-cyano-1-(cyclobutadienyl)-5-ethylpyrrolo[2,3-b]pyridin-2-yl]-N-propan-2-ylpyridine-2-sulfonamide is sourced from PubChem (CID 66734496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).