N-[4-[3-cyano-1-(cyclobutadienyl)-5-(difluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]phenyl]propane-2-sulfonamide

C22H18F2N4O2S — CID 66735324

IUPACN-[4-[3-cyano-1-(cyclobutadienyl)-5-(difluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]phenyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)Nc1ccc(-c2c(C#N)c3cc(C(F)F)cnc3n2C2=CC=C2)cc1
InChIInChI=1S/C22H18F2N4O2S/c1-13(2)31(29,30)27-16-8-6-14(7-9-16)20-19(11-25)18-10-15(21(23)24)12-26-22(18)28(20)17-4-3-5-17/h3-10,12-13,21,27H,1-2H3
InChIKeyJIWSIXZCYFTARP-UHFFFAOYSA-N
MW440.48 g/mol
LogP5.07
Rot. Bonds6

About N-[4-[3-cyano-1-(cyclobutadienyl)-5-(difluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]phenyl]propane-2-sulfonamide

N-[4-[3-cyano-1-(cyclobutadienyl)-5-(difluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]phenyl]propane-2-sulfonamide (PubChem CID 66735324) has the molecular formula C22H18F2N4O2S and a molecular weight of 440.48 g/mol. Its IUPAC name is N-[4-[3-cyano-1-(cyclobutadienyl)-5-(difluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]phenyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[3-cyano-1-(cyclobutadienyl)-5-(difluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]phenyl]propane-2-sulfonamide
PubChem CID66735324
Molecular FormulaC22H18F2N4O2S
Molecular Weight440.48 g/mol
Exact Mass440.11
IUPAC NameN-[4-[3-cyano-1-(cyclobutadienyl)-5-(difluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]phenyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)Nc1ccc(-c2c(C#N)c3cc(C(F)F)cnc3n2C2=CC=C2)cc1
InChIInChI=1S/C22H18F2N4O2S/c1-13(2)31(29,30)27-16-8-6-14(7-9-16)20-19(11-25)18-10-15(21(23)24)12-26-22(18)28(20)17-4-3-5-17/h3-10,12-13,21,27H,1-2H3
InChIKeyJIWSIXZCYFTARP-UHFFFAOYSA-N
XLogP5.07
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.48
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-cyano-1-(cyclobutadienyl)-5-(difluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]phenyl]propane-2-sulfonamide?
The IUPAC name of N-[4-[3-cyano-1-(cyclobutadienyl)-5-(difluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]phenyl]propane-2-sulfonamide (CID 66735324) is N-[4-[3-cyano-1-(cyclobutadienyl)-5-(difluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]phenyl]propane-2-sulfonamide.
What is the SMILES notation for N-[4-[3-cyano-1-(cyclobutadienyl)-5-(difluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]phenyl]propane-2-sulfonamide?
The canonical SMILES for N-[4-[3-cyano-1-(cyclobutadienyl)-5-(difluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]phenyl]propane-2-sulfonamide is CC(C)S(=O)(=O)Nc1ccc(-c2c(C#N)c3cc(C(F)F)cnc3n2C2=CC=C2)cc1.
What is the InChIKey of N-[4-[3-cyano-1-(cyclobutadienyl)-5-(difluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]phenyl]propane-2-sulfonamide?
The InChIKey is JIWSIXZCYFTARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O2S/c1-13(2)31(29,30)27-16-8-6-14(7-9-16)20-19(11-25)18-10-15(21(23)24)12-26-22(18)28(20)17-4-3-5-17/h3-10,12-13,21,27H,1-2H3.
What are the key properties of N-[4-[3-cyano-1-(cyclobutadienyl)-5-(difluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]phenyl]propane-2-sulfonamide?
N-[4-[3-cyano-1-(cyclobutadienyl)-5-(difluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]phenyl]propane-2-sulfonamide has a molecular weight of 440.48 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-cyano-1-(cyclobutadienyl)-5-(difluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]phenyl]propane-2-sulfonamide is sourced from PubChem (CID 66735324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).