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

C21H20F3N5O2S — CID 66735253

IUPAC6-(3-cyano-1-cyclobutyl-6-methylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
SMILESCc1ccc2c(C#N)c(-c3ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn3)n(C3CCC3)c2n1
InChIInChI=1S/C21H20F3N5O2S/c1-12-6-8-16-17(10-25)19(29(20(16)27-12)14-4-3-5-14)18-9-7-15(11-26-18)32(30,31)28-13(2)21(22,23)24/h6-9,11,13-14,28H,3-5H2,1-2H3/t13-/m0/s1
InChIKeyLQMRIAKONIBTJS-ZDUSSCGKSA-N
MW463.49 g/mol
LogP4.23
Rot. Bonds5

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

6-(3-cyano-1-cyclobutyl-6-methylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide (PubChem CID 66735253) has the molecular formula C21H20F3N5O2S and a molecular weight of 463.49 g/mol. Its IUPAC name is 6-(3-cyano-1-cyclobutyl-6-methylpyrrolo[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-6-methylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
PubChem CID66735253
Molecular FormulaC21H20F3N5O2S
Molecular Weight463.49 g/mol
Exact Mass463.13
IUPAC Name6-(3-cyano-1-cyclobutyl-6-methylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
SMILESCc1ccc2c(C#N)c(-c3ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn3)n(C3CCC3)c2n1
InChIInChI=1S/C21H20F3N5O2S/c1-12-6-8-16-17(10-25)19(29(20(16)27-12)14-4-3-5-14)18-9-7-15(11-26-18)32(30,31)28-13(2)21(22,23)24/h6-9,11,13-14,28H,3-5H2,1-2H3/t13-/m0/s1
InChIKeyLQMRIAKONIBTJS-ZDUSSCGKSA-N
XLogP4.23
TPSA100.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-(3-cyano-1-cyclobutyl-6-methylpyrrolo[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-6-methylpyrrolo[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-6-methylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide (CID 66735253) is 6-(3-cyano-1-cyclobutyl-6-methylpyrrolo[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-6-methylpyrrolo[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-6-methylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide is Cc1ccc2c(C#N)c(-c3ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn3)n(C3CCC3)c2n1.
What is the InChIKey of 6-(3-cyano-1-cyclobutyl-6-methylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
The InChIKey is LQMRIAKONIBTJS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H20F3N5O2S/c1-12-6-8-16-17(10-25)19(29(20(16)27-12)14-4-3-5-14)18-9-7-15(11-26-18)32(30,31)28-13(2)21(22,23)24/h6-9,11,13-14,28H,3-5H2,1-2H3/t13-/m0/s1.
What are the key properties of 6-(3-cyano-1-cyclobutyl-6-methylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
6-(3-cyano-1-cyclobutyl-6-methylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide has a molecular weight of 463.49 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-cyano-1-cyclobutyl-6-methylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 66735253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).