6-[5-chloro-3-cyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-cyclobutylpyridine-3-sulfonamide

C21H16ClN5O2S — CID 66734714

IUPAC6-[5-chloro-3-cyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-cyclobutylpyridine-3-sulfonamide
SMILESN#Cc1c(-c2ccc(S(=O)(=O)NC3CCC3)cn2)n(C2=CC=C2)c2ncc(Cl)cc12
InChIInChI=1S/C21H16ClN5O2S/c22-13-9-17-18(10-23)20(27(15-5-2-6-15)21(17)25-11-13)19-8-7-16(12-24-19)30(28,29)26-14-3-1-4-14/h2,5-9,11-12,14,26H,1,3-4H2
InChIKeyFGSKETAESOSPGZ-UHFFFAOYSA-N
MW437.91 g/mol
LogP3.86
Rot. Bonds5

About 6-[5-chloro-3-cyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-cyclobutylpyridine-3-sulfonamide

6-[5-chloro-3-cyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-cyclobutylpyridine-3-sulfonamide (PubChem CID 66734714) has the molecular formula C21H16ClN5O2S and a molecular weight of 437.91 g/mol. Its IUPAC name is 6-[5-chloro-3-cyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-cyclobutylpyridine-3-sulfonamide.

Molecular Properties

Compound Name6-[5-chloro-3-cyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-cyclobutylpyridine-3-sulfonamide
PubChem CID66734714
Molecular FormulaC21H16ClN5O2S
Molecular Weight437.91 g/mol
Exact Mass437.07
IUPAC Name6-[5-chloro-3-cyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-cyclobutylpyridine-3-sulfonamide
SMILESN#Cc1c(-c2ccc(S(=O)(=O)NC3CCC3)cn2)n(C2=CC=C2)c2ncc(Cl)cc12
InChIInChI=1S/C21H16ClN5O2S/c22-13-9-17-18(10-23)20(27(15-5-2-6-15)21(17)25-11-13)19-8-7-16(12-24-19)30(28,29)26-14-3-1-4-14/h2,5-9,11-12,14,26H,1,3-4H2
InChIKeyFGSKETAESOSPGZ-UHFFFAOYSA-N
XLogP3.86
TPSA100.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.91
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[5-chloro-3-cyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)benzenesulfonamide
CID 77244744
6-[3,5-dicyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
CID 66734472
6-(3-cyano-1-cyclobutyl-5-ethylpyrrolo[2,3-b]pyridin-2-yl)-N-cyclopropylpyridine-3-sulfonamide
CID 66734536
6-[3-cyano-1-(cyclobutadienyl)-5-ethylpyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide
CID 77182077
6-[3-cyano-1-(cyclobutadienyl)-5-methylpyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluorobutan-2-yl)pyridine-3-sulfonamide
CID 77182108
6-[3-cyano-1-(cyclobutadienyl)-5-(difluoromethoxy)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide
CID 77181951
6-[3-cyano-1-(cyclobutadienyl)-5-thiophen-2-ylpyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
CID 66976676
2-[5-(tert-butylsulfamoyl)-2-pyridinyl]-5-chloro-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridine-3-carboxamide
CID 66734691
6-(5-chloro-3-cyano-1-cyclopentylindol-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide
CID 77181547
6-(3-cyano-1-cyclobutyl-5-methoxypyrrolo[2,3-b]pyridin-2-yl)-N-propan-2-ylpyridine-3-sulfonamide
CID 67949074
6-[3-cyano-1-(cyclobutadienyl)-6-methylpyrrolo[3,2-c]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
CID 66735095
6-[3-cyano-1-cyclobutyl-5-(difluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
CID 66738052

Frequently Asked Questions

What is the IUPAC name of 6-[5-chloro-3-cyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-cyclobutylpyridine-3-sulfonamide?
The IUPAC name of 6-[5-chloro-3-cyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-cyclobutylpyridine-3-sulfonamide (CID 66734714) is 6-[5-chloro-3-cyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-cyclobutylpyridine-3-sulfonamide.
What is the SMILES notation for 6-[5-chloro-3-cyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-cyclobutylpyridine-3-sulfonamide?
The canonical SMILES for 6-[5-chloro-3-cyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-cyclobutylpyridine-3-sulfonamide is N#Cc1c(-c2ccc(S(=O)(=O)NC3CCC3)cn2)n(C2=CC=C2)c2ncc(Cl)cc12.
What is the InChIKey of 6-[5-chloro-3-cyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-cyclobutylpyridine-3-sulfonamide?
The InChIKey is FGSKETAESOSPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN5O2S/c22-13-9-17-18(10-23)20(27(15-5-2-6-15)21(17)25-11-13)19-8-7-16(12-24-19)30(28,29)26-14-3-1-4-14/h2,5-9,11-12,14,26H,1,3-4H2.
What are the key properties of 6-[5-chloro-3-cyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-cyclobutylpyridine-3-sulfonamide?
6-[5-chloro-3-cyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-cyclobutylpyridine-3-sulfonamide has a molecular weight of 437.91 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-chloro-3-cyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-cyclobutylpyridine-3-sulfonamide is sourced from PubChem (CID 66734714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).