4-(3-cyano-1-cyclobutyl-5-ethylpyrrolo[2,3-b]pyridin-2-yl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzenesulfonamide

C24H25F3N4O2S — CID 66735282

IUPAC4-(3-cyano-1-cyclobutyl-5-ethylpyrrolo[2,3-b]pyridin-2-yl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzenesulfonamide
SMILESCCc1cnc2c(c1)c(C#N)c(-c1ccc(S(=O)(=O)NC(C)(C)C(F)(F)F)cc1)n2C1CCC1
InChIInChI=1S/C24H25F3N4O2S/c1-4-15-12-19-20(13-28)21(31(17-6-5-7-17)22(19)29-14-15)16-8-10-18(11-9-16)34(32,33)30-23(2,3)24(25,26)27/h8-12,14,17,30H,4-7H2,1-3H3
InChIKeyNVFMSFFOWUYQOG-UHFFFAOYSA-N
MW490.55 g/mol
LogP5.48
Rot. Bonds6

About 4-(3-cyano-1-cyclobutyl-5-ethylpyrrolo[2,3-b]pyridin-2-yl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzenesulfonamide

4-(3-cyano-1-cyclobutyl-5-ethylpyrrolo[2,3-b]pyridin-2-yl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzenesulfonamide (PubChem CID 66735282) has the molecular formula C24H25F3N4O2S and a molecular weight of 490.55 g/mol. Its IUPAC name is 4-(3-cyano-1-cyclobutyl-5-ethylpyrrolo[2,3-b]pyridin-2-yl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(3-cyano-1-cyclobutyl-5-ethylpyrrolo[2,3-b]pyridin-2-yl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzenesulfonamide
PubChem CID66735282
Molecular FormulaC24H25F3N4O2S
Molecular Weight490.55 g/mol
Exact Mass490.17
IUPAC Name4-(3-cyano-1-cyclobutyl-5-ethylpyrrolo[2,3-b]pyridin-2-yl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzenesulfonamide
SMILESCCc1cnc2c(c1)c(C#N)c(-c1ccc(S(=O)(=O)NC(C)(C)C(F)(F)F)cc1)n2C1CCC1
InChIInChI=1S/C24H25F3N4O2S/c1-4-15-12-19-20(13-28)21(31(17-6-5-7-17)22(19)29-14-15)16-8-10-18(11-9-16)34(32,33)30-23(2,3)24(25,26)27/h8-12,14,17,30H,4-7H2,1-3H3
InChIKeyNVFMSFFOWUYQOG-UHFFFAOYSA-N
XLogP5.48
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.55
LogP ≤ 55.48
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-cyclobutyl-5-ethylpyrrolo[2,3-b]pyridin-2-yl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzenesulfonamide?
The IUPAC name of 4-(3-cyano-1-cyclobutyl-5-ethylpyrrolo[2,3-b]pyridin-2-yl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzenesulfonamide (CID 66735282) is 4-(3-cyano-1-cyclobutyl-5-ethylpyrrolo[2,3-b]pyridin-2-yl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-(3-cyano-1-cyclobutyl-5-ethylpyrrolo[2,3-b]pyridin-2-yl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzenesulfonamide?
The canonical SMILES for 4-(3-cyano-1-cyclobutyl-5-ethylpyrrolo[2,3-b]pyridin-2-yl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzenesulfonamide is CCc1cnc2c(c1)c(C#N)c(-c1ccc(S(=O)(=O)NC(C)(C)C(F)(F)F)cc1)n2C1CCC1.
What is the InChIKey of 4-(3-cyano-1-cyclobutyl-5-ethylpyrrolo[2,3-b]pyridin-2-yl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzenesulfonamide?
The InChIKey is NVFMSFFOWUYQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O2S/c1-4-15-12-19-20(13-28)21(31(17-6-5-7-17)22(19)29-14-15)16-8-10-18(11-9-16)34(32,33)30-23(2,3)24(25,26)27/h8-12,14,17,30H,4-7H2,1-3H3.
What are the key properties of 4-(3-cyano-1-cyclobutyl-5-ethylpyrrolo[2,3-b]pyridin-2-yl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzenesulfonamide?
4-(3-cyano-1-cyclobutyl-5-ethylpyrrolo[2,3-b]pyridin-2-yl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzenesulfonamide has a molecular weight of 490.55 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyano-1-cyclobutyl-5-ethylpyrrolo[2,3-b]pyridin-2-yl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzenesulfonamide is sourced from PubChem (CID 66735282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).