6-[3,5-dicyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide

C21H13F3N6O2S — CID 66734472

IUPAC6-[3,5-dicyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
SMILESC[C@@H](NS(=O)(=O)c1ccc(-c2c(C#N)c3cc(C#N)cnc3n2C2=CC=C2)nc1)C(F)(F)F
InChIInChI=1S/C21H13F3N6O2S/c1-12(21(22,23)24)29-33(31,32)15-5-6-18(27-11-15)19-17(9-26)16-7-13(8-25)10-28-20(16)30(19)14-3-2-4-14/h2-7,10-12,29H,1H3/t12-/m1/s1
InChIKeyOQCQKJLCRAKRAM-GFCCVEGCSA-N
MW470.44 g/mol
LogP3.48
Rot. Bonds5

About 6-[3,5-dicyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide

6-[3,5-dicyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide (PubChem CID 66734472) has the molecular formula C21H13F3N6O2S and a molecular weight of 470.44 g/mol. Its IUPAC name is 6-[3,5-dicyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-[3,5-dicyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
PubChem CID66734472
Molecular FormulaC21H13F3N6O2S
Molecular Weight470.44 g/mol
Exact Mass470.08
IUPAC Name6-[3,5-dicyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
SMILESC[C@@H](NS(=O)(=O)c1ccc(-c2c(C#N)c3cc(C#N)cnc3n2C2=CC=C2)nc1)C(F)(F)F
InChIInChI=1S/C21H13F3N6O2S/c1-12(21(22,23)24)29-33(31,32)15-5-6-18(27-11-15)19-17(9-26)16-7-13(8-25)10-28-20(16)30(19)14-3-2-4-14/h2-7,10-12,29H,1H3/t12-/m1/s1
InChIKeyOQCQKJLCRAKRAM-GFCCVEGCSA-N
XLogP3.48
TPSA124.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.44
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[3,5-dicyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3,5-dicyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
The IUPAC name of 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) is 6-[3,5-dicyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide.
What is the SMILES notation for 6-[3,5-dicyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
The canonical SMILES for 6-[3,5-dicyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide is C[C@@H](NS(=O)(=O)c1ccc(-c2c(C#N)c3cc(C#N)cnc3n2C2=CC=C2)nc1)C(F)(F)F.
What is the InChIKey of 6-[3,5-dicyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
The InChIKey is OQCQKJLCRAKRAM-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H13F3N6O2S/c1-12(21(22,23)24)29-33(31,32)15-5-6-18(27-11-15)19-17(9-26)16-7-13(8-25)10-28-20(16)30(19)14-3-2-4-14/h2-7,10-12,29H,1H3/t12-/m1/s1.
What are the key properties of 6-[3,5-dicyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
6-[3,5-dicyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide has a molecular weight of 470.44 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3,5-dicyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 66734472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).