6-(3-cyano-5-ethyl-1-pyrazin-2-ylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide

C22H18F3N7O2S — CID 66735377

IUPAC6-(3-cyano-5-ethyl-1-pyrazin-2-ylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
SMILESCCc1cnc2c(c1)c(C#N)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2-c1cnccn1
InChIInChI=1S/C22H18F3N7O2S/c1-3-14-8-16-17(9-26)20(32(21(16)30-10-14)19-12-27-6-7-28-19)18-5-4-15(11-29-18)35(33,34)31-13(2)22(23,24)25/h4-8,10-13,31H,3H2,1-2H3/t13-/m0/s1
InChIKeySPSHNPJYNPCEOY-ZDUSSCGKSA-N
MW501.49 g/mol
LogP3.54
Rot. Bonds6

About 6-(3-cyano-5-ethyl-1-pyrazin-2-ylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide

6-(3-cyano-5-ethyl-1-pyrazin-2-ylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide (PubChem CID 66735377) has the molecular formula C22H18F3N7O2S and a molecular weight of 501.49 g/mol. Its IUPAC name is 6-(3-cyano-5-ethyl-1-pyrazin-2-ylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-(3-cyano-5-ethyl-1-pyrazin-2-ylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
PubChem CID66735377
Molecular FormulaC22H18F3N7O2S
Molecular Weight501.49 g/mol
Exact Mass501.12
IUPAC Name6-(3-cyano-5-ethyl-1-pyrazin-2-ylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
SMILESCCc1cnc2c(c1)c(C#N)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2-c1cnccn1
InChIInChI=1S/C22H18F3N7O2S/c1-3-14-8-16-17(9-26)20(32(21(16)30-10-14)19-12-27-6-7-28-19)18-5-4-15(11-29-18)35(33,34)31-13(2)22(23,24)25/h4-8,10-13,31H,3H2,1-2H3/t13-/m0/s1
InChIKeySPSHNPJYNPCEOY-ZDUSSCGKSA-N
XLogP3.54
TPSA126.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.49
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-(3-cyano-5-ethyl-1-pyrazin-2-ylpyrrolo[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-5-ethyl-1-pyrazin-2-ylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
The IUPAC name of 6-(3-cyano-5-ethyl-1-pyrazin-2-ylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide (CID 66735377) is 6-(3-cyano-5-ethyl-1-pyrazin-2-ylpyrrolo[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-5-ethyl-1-pyrazin-2-ylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
The canonical SMILES for 6-(3-cyano-5-ethyl-1-pyrazin-2-ylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide is CCc1cnc2c(c1)c(C#N)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2-c1cnccn1.
What is the InChIKey of 6-(3-cyano-5-ethyl-1-pyrazin-2-ylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
The InChIKey is SPSHNPJYNPCEOY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H18F3N7O2S/c1-3-14-8-16-17(9-26)20(32(21(16)30-10-14)19-12-27-6-7-28-19)18-5-4-15(11-29-18)35(33,34)31-13(2)22(23,24)25/h4-8,10-13,31H,3H2,1-2H3/t13-/m0/s1.
What are the key properties of 6-(3-cyano-5-ethyl-1-pyrazin-2-ylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
6-(3-cyano-5-ethyl-1-pyrazin-2-ylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide has a molecular weight of 501.49 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-cyano-5-ethyl-1-pyrazin-2-ylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 66735377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).