4-[3-cyano-1-cyclobutyl-5-(difluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide

C22H19F5N4O2S — CID 66734929

IUPAC4-[3-cyano-1-cyclobutyl-5-(difluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide
SMILESC[C@H](NS(=O)(=O)c1ccc(-c2c(C#N)c3cc(C(F)F)cnc3n2C2CCC2)cc1)C(F)(F)F
InChIInChI=1S/C22H19F5N4O2S/c1-12(22(25,26)27)30-34(32,33)16-7-5-13(6-8-16)19-18(10-28)17-9-14(20(23)24)11-29-21(17)31(19)15-3-2-4-15/h5-9,11-12,15,20,30H,2-4H2,1H3/t12-/m0/s1
InChIKeyVSGJREBMEBKOSD-LBPRGKRZSA-N
MW498.48 g/mol
LogP5.47
Rot. Bonds6

About 4-[3-cyano-1-cyclobutyl-5-(difluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide

4-[3-cyano-1-cyclobutyl-5-(difluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide (PubChem CID 66734929) has the molecular formula C22H19F5N4O2S and a molecular weight of 498.48 g/mol. Its IUPAC name is 4-[3-cyano-1-cyclobutyl-5-(difluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-cyano-1-cyclobutyl-5-(difluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide
PubChem CID66734929
Molecular FormulaC22H19F5N4O2S
Molecular Weight498.48 g/mol
Exact Mass498.11
IUPAC Name4-[3-cyano-1-cyclobutyl-5-(difluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide
SMILESC[C@H](NS(=O)(=O)c1ccc(-c2c(C#N)c3cc(C(F)F)cnc3n2C2CCC2)cc1)C(F)(F)F
InChIInChI=1S/C22H19F5N4O2S/c1-12(22(25,26)27)30-34(32,33)16-7-5-13(6-8-16)19-18(10-28)17-9-14(20(23)24)11-29-21(17)31(19)15-3-2-4-15/h5-9,11-12,15,20,30H,2-4H2,1H3/t12-/m0/s1
InChIKeyVSGJREBMEBKOSD-LBPRGKRZSA-N
XLogP5.47
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.48
LogP ≤ 55.47
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-(difluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide?
The IUPAC name of 4-[3-cyano-1-cyclobutyl-5-(difluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide (CID 66734929) is 4-[3-cyano-1-cyclobutyl-5-(difluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-cyano-1-cyclobutyl-5-(difluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-cyano-1-cyclobutyl-5-(difluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide is C[C@H](NS(=O)(=O)c1ccc(-c2c(C#N)c3cc(C(F)F)cnc3n2C2CCC2)cc1)C(F)(F)F.
What is the InChIKey of 4-[3-cyano-1-cyclobutyl-5-(difluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide?
The InChIKey is VSGJREBMEBKOSD-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H19F5N4O2S/c1-12(22(25,26)27)30-34(32,33)16-7-5-13(6-8-16)19-18(10-28)17-9-14(20(23)24)11-29-21(17)31(19)15-3-2-4-15/h5-9,11-12,15,20,30H,2-4H2,1H3/t12-/m0/s1.
What are the key properties of 4-[3-cyano-1-cyclobutyl-5-(difluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide?
4-[3-cyano-1-cyclobutyl-5-(difluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide has a molecular weight of 498.48 g/mol, XLogP of 5.47, 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-(difluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide is sourced from PubChem (CID 66734929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).