4-[3-cyano-1-(cyclobutadienyl)-5-ethylpyrrolo[2,3-b]pyridin-2-yl]-N-(1,3-difluoropropan-2-yl)benzenesulfonamide

C23H20F2N4O2S — CID 66976860

IUPAC4-[3-cyano-1-(cyclobutadienyl)-5-ethylpyrrolo[2,3-b]pyridin-2-yl]-N-(1,3-difluoropropan-2-yl)benzenesulfonamide
SMILESCCc1cnc2c(c1)c(C#N)c(-c1ccc(S(=O)(=O)NC(CF)CF)cc1)n2C1=CC=C1
InChIInChI=1S/C23H20F2N4O2S/c1-2-15-10-20-21(13-26)22(29(18-4-3-5-18)23(20)27-14-15)16-6-8-19(9-7-16)32(30,31)28-17(11-24)12-25/h3-10,14,17,28H,2,11-12H2,1H3
InChIKeyYSTUAENKHIXWEH-UHFFFAOYSA-N
MW454.50 g/mol
LogP4.13
Rot. Bonds8

About 4-[3-cyano-1-(cyclobutadienyl)-5-ethylpyrrolo[2,3-b]pyridin-2-yl]-N-(1,3-difluoropropan-2-yl)benzenesulfonamide

4-[3-cyano-1-(cyclobutadienyl)-5-ethylpyrrolo[2,3-b]pyridin-2-yl]-N-(1,3-difluoropropan-2-yl)benzenesulfonamide (PubChem CID 66976860) has the molecular formula C23H20F2N4O2S and a molecular weight of 454.50 g/mol. Its IUPAC name is 4-[3-cyano-1-(cyclobutadienyl)-5-ethylpyrrolo[2,3-b]pyridin-2-yl]-N-(1,3-difluoropropan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[3-cyano-1-(cyclobutadienyl)-5-ethylpyrrolo[2,3-b]pyridin-2-yl]-N-(1,3-difluoropropan-2-yl)benzenesulfonamide
PubChem CID66976860
Molecular FormulaC23H20F2N4O2S
Molecular Weight454.50 g/mol
Exact Mass454.13
IUPAC Name4-[3-cyano-1-(cyclobutadienyl)-5-ethylpyrrolo[2,3-b]pyridin-2-yl]-N-(1,3-difluoropropan-2-yl)benzenesulfonamide
SMILESCCc1cnc2c(c1)c(C#N)c(-c1ccc(S(=O)(=O)NC(CF)CF)cc1)n2C1=CC=C1
InChIInChI=1S/C23H20F2N4O2S/c1-2-15-10-20-21(13-26)22(29(18-4-3-5-18)23(20)27-14-15)16-6-8-19(9-7-16)32(30,31)28-17(11-24)12-25/h3-10,14,17,28H,2,11-12H2,1H3
InChIKeyYSTUAENKHIXWEH-UHFFFAOYSA-N
XLogP4.13
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-cyano-1-(cyclobutadienyl)-5-ethylpyrrolo[2,3-b]pyridin-2-yl]-N-(1,3-difluoropropan-2-yl)benzenesulfonamide?
The IUPAC name of 4-[3-cyano-1-(cyclobutadienyl)-5-ethylpyrrolo[2,3-b]pyridin-2-yl]-N-(1,3-difluoropropan-2-yl)benzenesulfonamide (CID 66976860) is 4-[3-cyano-1-(cyclobutadienyl)-5-ethylpyrrolo[2,3-b]pyridin-2-yl]-N-(1,3-difluoropropan-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[3-cyano-1-(cyclobutadienyl)-5-ethylpyrrolo[2,3-b]pyridin-2-yl]-N-(1,3-difluoropropan-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[3-cyano-1-(cyclobutadienyl)-5-ethylpyrrolo[2,3-b]pyridin-2-yl]-N-(1,3-difluoropropan-2-yl)benzenesulfonamide is CCc1cnc2c(c1)c(C#N)c(-c1ccc(S(=O)(=O)NC(CF)CF)cc1)n2C1=CC=C1.
What is the InChIKey of 4-[3-cyano-1-(cyclobutadienyl)-5-ethylpyrrolo[2,3-b]pyridin-2-yl]-N-(1,3-difluoropropan-2-yl)benzenesulfonamide?
The InChIKey is YSTUAENKHIXWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N4O2S/c1-2-15-10-20-21(13-26)22(29(18-4-3-5-18)23(20)27-14-15)16-6-8-19(9-7-16)32(30,31)28-17(11-24)12-25/h3-10,14,17,28H,2,11-12H2,1H3.
What are the key properties of 4-[3-cyano-1-(cyclobutadienyl)-5-ethylpyrrolo[2,3-b]pyridin-2-yl]-N-(1,3-difluoropropan-2-yl)benzenesulfonamide?
4-[3-cyano-1-(cyclobutadienyl)-5-ethylpyrrolo[2,3-b]pyridin-2-yl]-N-(1,3-difluoropropan-2-yl)benzenesulfonamide has a molecular weight of 454.50 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-cyano-1-(cyclobutadienyl)-5-ethylpyrrolo[2,3-b]pyridin-2-yl]-N-(1,3-difluoropropan-2-yl)benzenesulfonamide is sourced from PubChem (CID 66976860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).