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

C24H16F3N5O2S2 — CID 66976676

IUPAC6-[3-cyano-1-(cyclobutadienyl)-5-thiophen-2-ylpyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
SMILESC[C@H](NS(=O)(=O)c1ccc(-c2c(C#N)c3cc(-c4cccs4)cnc3n2C2=CC=C2)nc1)C(F)(F)F
InChIInChI=1S/C24H16F3N5O2S2/c1-14(24(25,26)27)31-36(33,34)17-7-8-20(29-13-17)22-19(11-28)18-10-15(21-6-3-9-35-21)12-30-23(18)32(22)16-4-2-5-16/h2-10,12-14,31H,1H3/t14-/m0/s1
InChIKeyCATLLQGWWUIZRI-AWEZNQCLSA-N
MW527.55 g/mol
LogP5.34
Rot. Bonds6

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

6-[3-cyano-1-(cyclobutadienyl)-5-thiophen-2-ylpyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide (PubChem CID 66976676) has the molecular formula C24H16F3N5O2S2 and a molecular weight of 527.55 g/mol. Its IUPAC name is 6-[3-cyano-1-(cyclobutadienyl)-5-thiophen-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-1-(cyclobutadienyl)-5-thiophen-2-ylpyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
PubChem CID66976676
Molecular FormulaC24H16F3N5O2S2
Molecular Weight527.55 g/mol
Exact Mass527.07
IUPAC Name6-[3-cyano-1-(cyclobutadienyl)-5-thiophen-2-ylpyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
SMILESC[C@H](NS(=O)(=O)c1ccc(-c2c(C#N)c3cc(-c4cccs4)cnc3n2C2=CC=C2)nc1)C(F)(F)F
InChIInChI=1S/C24H16F3N5O2S2/c1-14(24(25,26)27)31-36(33,34)17-7-8-20(29-13-17)22-19(11-28)18-10-15(21-6-3-9-35-21)12-30-23(18)32(22)16-4-2-5-16/h2-10,12-14,31H,1H3/t14-/m0/s1
InChIKeyCATLLQGWWUIZRI-AWEZNQCLSA-N
XLogP5.34
TPSA100.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.55
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[3-cyano-1-(cyclobutadienyl)-5-thiophen-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-1-(cyclobutadienyl)-5-thiophen-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-1-(cyclobutadienyl)-5-thiophen-2-ylpyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide (CID 66976676) is 6-[3-cyano-1-(cyclobutadienyl)-5-thiophen-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-1-(cyclobutadienyl)-5-thiophen-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-1-(cyclobutadienyl)-5-thiophen-2-ylpyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide is C[C@H](NS(=O)(=O)c1ccc(-c2c(C#N)c3cc(-c4cccs4)cnc3n2C2=CC=C2)nc1)C(F)(F)F.
What is the InChIKey of 6-[3-cyano-1-(cyclobutadienyl)-5-thiophen-2-ylpyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
The InChIKey is CATLLQGWWUIZRI-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H16F3N5O2S2/c1-14(24(25,26)27)31-36(33,34)17-7-8-20(29-13-17)22-19(11-28)18-10-15(21-6-3-9-35-21)12-30-23(18)32(22)16-4-2-5-16/h2-10,12-14,31H,1H3/t14-/m0/s1.
What are the key properties of 6-[3-cyano-1-(cyclobutadienyl)-5-thiophen-2-ylpyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
6-[3-cyano-1-(cyclobutadienyl)-5-thiophen-2-ylpyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide has a molecular weight of 527.55 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-cyano-1-(cyclobutadienyl)-5-thiophen-2-ylpyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 66976676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).