6-(3-cyano-5-methyl-1-pyridazin-4-ylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide

C21H16F3N7O2S — CID 66737411

IUPAC6-(3-cyano-5-methyl-1-pyridazin-4-ylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
SMILESCc1cnc2c(c1)c(C#N)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2-c1ccnnc1
InChIInChI=1S/C21H16F3N7O2S/c1-12-7-16-17(8-25)19(31(20(16)27-9-12)14-5-6-28-29-10-14)18-4-3-15(11-26-18)34(32,33)30-13(2)21(22,23)24/h3-7,9-11,13,30H,1-2H3/t13-/m0/s1
InChIKeyXZCNYDCJQFHPKG-ZDUSSCGKSA-N
MW487.47 g/mol
LogP3.29
Rot. Bonds5

About 6-(3-cyano-5-methyl-1-pyridazin-4-ylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide

6-(3-cyano-5-methyl-1-pyridazin-4-ylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide (PubChem CID 66737411) has the molecular formula C21H16F3N7O2S and a molecular weight of 487.47 g/mol. Its IUPAC name is 6-(3-cyano-5-methyl-1-pyridazin-4-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-methyl-1-pyridazin-4-ylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
PubChem CID66737411
Molecular FormulaC21H16F3N7O2S
Molecular Weight487.47 g/mol
Exact Mass487.10
IUPAC Name6-(3-cyano-5-methyl-1-pyridazin-4-ylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
SMILESCc1cnc2c(c1)c(C#N)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2-c1ccnnc1
InChIInChI=1S/C21H16F3N7O2S/c1-12-7-16-17(8-25)19(31(20(16)27-9-12)14-5-6-28-29-10-14)18-4-3-15(11-26-18)34(32,33)30-13(2)21(22,23)24/h3-7,9-11,13,30H,1-2H3/t13-/m0/s1
InChIKeyXZCNYDCJQFHPKG-ZDUSSCGKSA-N
XLogP3.29
TPSA126.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.47
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-(3-cyano-5-methyl-1-pyridazin-4-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-methyl-1-pyridazin-4-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-methyl-1-pyridazin-4-ylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide (CID 66737411) is 6-(3-cyano-5-methyl-1-pyridazin-4-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-methyl-1-pyridazin-4-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-methyl-1-pyridazin-4-ylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide is Cc1cnc2c(c1)c(C#N)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2-c1ccnnc1.
What is the InChIKey of 6-(3-cyano-5-methyl-1-pyridazin-4-ylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
The InChIKey is XZCNYDCJQFHPKG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H16F3N7O2S/c1-12-7-16-17(8-25)19(31(20(16)27-9-12)14-5-6-28-29-10-14)18-4-3-15(11-26-18)34(32,33)30-13(2)21(22,23)24/h3-7,9-11,13,30H,1-2H3/t13-/m0/s1.
What are the key properties of 6-(3-cyano-5-methyl-1-pyridazin-4-ylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
6-(3-cyano-5-methyl-1-pyridazin-4-ylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide has a molecular weight of 487.47 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-cyano-5-methyl-1-pyridazin-4-ylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 66737411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).