2-[3-cyano-5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]pyrrolo[2,3-b]pyridin-1-yl]acetamide

C27H24F3N7O3S — CID 167479265

About 2-[3-cyano-5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]pyrrolo[2,3-b]pyridin-1-yl]acetamide

2-[3-cyano-5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]pyrrolo[2,3-b]pyridin-1-yl]acetamide (PubChem CID 167479265) has the molecular formula C27H24F3N7O3S and a molecular weight of 583.60 g/mol. Its IUPAC name is 2-[3-cyano-5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]pyrrolo[2,3-b]pyridin-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[3-cyano-5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]pyrrolo[2,3-b]pyridin-1-yl]acetamide
• PubChem CID: 167479265
• Molecular Formula: C27H24F3N7O3S
• Molecular Weight: 583.60 g/mol
• Exact Mass: 583.16
• IUPAC Name: 2-[3-cyano-5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]pyrrolo[2,3-b]pyridin-1-yl]acetamide
• SMILES: N#Cc1cn(CC(N)=O)c2ncc(-c3ccc(S(=O)(=O)N4CCC(Nc5ccc(C(F)(F)F)cn5)CC4)cc3)cc12
• InChI: InChI=1S/C27H24F3N7O3S/c28-27(29,30)20-3-6-25(33-14-20)35-21-7-9-37(10-8-21)41(39,40)22-4-1-17(2-5-22)18-11-23-19(12-31)15-36(16-24(32)38)26(23)34-13-18/h1-6,11,13-15,21H,7-10,16H2,(H2,32,38)(H,33,35)
• InChIKey: VJTLQJHPZCCXGL-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 147.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.60
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]pyrrolo[2,3-b]pyridin-1-yl]acetamide?

The IUPAC name of 2-[3-cyano-5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]pyrrolo[2,3-b]pyridin-1-yl]acetamide (CID 167479265) is 2-[3-cyano-5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]pyrrolo[2,3-b]pyridin-1-yl]acetamide.

What is the SMILES notation for 2-[3-cyano-5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]pyrrolo[2,3-b]pyridin-1-yl]acetamide?

The canonical SMILES for 2-[3-cyano-5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]pyrrolo[2,3-b]pyridin-1-yl]acetamide is N#Cc1cn(CC(N)=O)c2ncc(-c3ccc(S(=O)(=O)N4CCC(Nc5ccc(C(F)(F)F)cn5)CC4)cc3)cc12.

What is the InChIKey of 2-[3-cyano-5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]pyrrolo[2,3-b]pyridin-1-yl]acetamide?

The InChIKey is VJTLQJHPZCCXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N7O3S/c28-27(29,30)20-3-6-25(33-14-20)35-21-7-9-37(10-8-21)41(39,40)22-4-1-17(2-5-22)18-11-23-19(12-31)15-36(16-24(32)38)26(23)34-13-18/h1-6,11,13-15,21H,7-10,16H2,(H2,32,38)(H,33,35).

What are the key properties of 2-[3-cyano-5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]pyrrolo[2,3-b]pyridin-1-yl]acetamide?

2-[3-cyano-5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]pyrrolo[2,3-b]pyridin-1-yl]acetamide has a molecular weight of 583.60 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-cyano-5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]pyrrolo[2,3-b]pyridin-1-yl]acetamide is sourced from PubChem (CID 167479265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).