6-[3-cyano-1-cyclobutyl-5-(methylamino)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide

C21H21F3N6O2S — CID 66734872

IUPAC6-[3-cyano-1-cyclobutyl-5-(methylamino)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
SMILESCNc1cnc2c(c1)c(C#N)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2C1CCC1
InChIInChI=1S/C21H21F3N6O2S/c1-12(21(22,23)24)29-33(31,32)15-6-7-18(27-11-15)19-17(9-25)16-8-13(26-2)10-28-20(16)30(19)14-4-3-5-14/h6-8,10-12,14,26,29H,3-5H2,1-2H3/t12-/m0/s1
InChIKeyRDHSTCYHVIDSIO-LBPRGKRZSA-N
MW478.50 g/mol
LogP3.97
Rot. Bonds6

About 6-[3-cyano-1-cyclobutyl-5-(methylamino)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide

6-[3-cyano-1-cyclobutyl-5-(methylamino)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide (PubChem CID 66734872) has the molecular formula C21H21F3N6O2S and a molecular weight of 478.50 g/mol. Its IUPAC name is 6-[3-cyano-1-cyclobutyl-5-(methylamino)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-[3-cyano-1-cyclobutyl-5-(methylamino)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
PubChem CID66734872
Molecular FormulaC21H21F3N6O2S
Molecular Weight478.50 g/mol
Exact Mass478.14
IUPAC Name6-[3-cyano-1-cyclobutyl-5-(methylamino)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
SMILESCNc1cnc2c(c1)c(C#N)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2C1CCC1
InChIInChI=1S/C21H21F3N6O2S/c1-12(21(22,23)24)29-33(31,32)15-6-7-18(27-11-15)19-17(9-25)16-8-13(26-2)10-28-20(16)30(19)14-4-3-5-14/h6-8,10-12,14,26,29H,3-5H2,1-2H3/t12-/m0/s1
InChIKeyRDHSTCYHVIDSIO-LBPRGKRZSA-N
XLogP3.97
TPSA112.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[3-cyano-1-cyclobutyl-5-(methylamino)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-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-cyano-1-cyclobutyl-5-(methylamino)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
The IUPAC name of 6-[3-cyano-1-cyclobutyl-5-(methylamino)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide (CID 66734872) is 6-[3-cyano-1-cyclobutyl-5-(methylamino)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide.
What is the SMILES notation for 6-[3-cyano-1-cyclobutyl-5-(methylamino)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
The canonical SMILES for 6-[3-cyano-1-cyclobutyl-5-(methylamino)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide is CNc1cnc2c(c1)c(C#N)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2C1CCC1.
What is the InChIKey of 6-[3-cyano-1-cyclobutyl-5-(methylamino)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
The InChIKey is RDHSTCYHVIDSIO-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H21F3N6O2S/c1-12(21(22,23)24)29-33(31,32)15-6-7-18(27-11-15)19-17(9-25)16-8-13(26-2)10-28-20(16)30(19)14-4-3-5-14/h6-8,10-12,14,26,29H,3-5H2,1-2H3/t12-/m0/s1.
What are the key properties of 6-[3-cyano-1-cyclobutyl-5-(methylamino)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
6-[3-cyano-1-cyclobutyl-5-(methylamino)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide has a molecular weight of 478.50 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-cyano-1-cyclobutyl-5-(methylamino)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 66734872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).