N-[[6-(3-cyano-1-cyclopentyl-5-methoxypyrrolo[2,3-b]pyridin-2-yl)-3-pyridinyl]sulfonyl]-N-(1,1,1-trifluoropropan-2-yl)acetamide

C24H24F3N5O4S — CID 77181928

About N-[[6-(3-cyano-1-cyclopentyl-5-methoxypyrrolo[2,3-b]pyridin-2-yl)-3-pyridinyl]sulfonyl]-N-(1,1,1-trifluoropropan-2-yl)acetamide

N-[[6-(3-cyano-1-cyclopentyl-5-methoxypyrrolo[2,3-b]pyridin-2-yl)-3-pyridinyl]sulfonyl]-N-(1,1,1-trifluoropropan-2-yl)acetamide (PubChem CID 77181928) has the molecular formula C24H24F3N5O4S and a molecular weight of 535.55 g/mol. Its IUPAC name is N-[[6-(3-cyano-1-cyclopentyl-5-methoxypyrrolo[2,3-b]pyridin-2-yl)-3-pyridinyl]sulfonyl]-N-(1,1,1-trifluoropropan-2-yl)acetamide.

Molecular Properties

• Compound Name: N-[[6-(3-cyano-1-cyclopentyl-5-methoxypyrrolo[2,3-b]pyridin-2-yl)-3-pyridinyl]sulfonyl]-N-(1,1,1-trifluoropropan-2-yl)acetamide
• PubChem CID: 77181928
• Molecular Formula: C24H24F3N5O4S
• Molecular Weight: 535.55 g/mol
• Exact Mass: 535.15
• IUPAC Name: N-[[6-(3-cyano-1-cyclopentyl-5-methoxypyrrolo[2,3-b]pyridin-2-yl)-3-pyridinyl]sulfonyl]-N-(1,1,1-trifluoropropan-2-yl)acetamide
• SMILES: COc1cnc2c(c1)c(C#N)c(-c1ccc(S(=O)(=O)N(C(C)=O)C(C)C(F)(F)F)cn1)n2C1CCCC1
• InChI: InChI=1S/C24H24F3N5O4S/c1-14(24(25,26)27)32(15(2)33)37(34,35)18-8-9-21(29-13-18)22-20(11-28)19-10-17(36-3)12-30-23(19)31(22)16-6-4-5-7-16/h8-10,12-14,16H,4-7H2,1-3H3
• InChIKey: SECFJWYDOWGJRH-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 118.18 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.55
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[6-(3-cyano-1-cyclopentyl-5-methoxypyrrolo[2,3-b]pyridin-2-yl)-3-pyridinyl]sulfonyl]-N-(1,1,1-trifluoropropan-2-yl)acetamide?

The IUPAC name of N-[[6-(3-cyano-1-cyclopentyl-5-methoxypyrrolo[2,3-b]pyridin-2-yl)-3-pyridinyl]sulfonyl]-N-(1,1,1-trifluoropropan-2-yl)acetamide (CID 77181928) is N-[[6-(3-cyano-1-cyclopentyl-5-methoxypyrrolo[2,3-b]pyridin-2-yl)-3-pyridinyl]sulfonyl]-N-(1,1,1-trifluoropropan-2-yl)acetamide.

What is the SMILES notation for N-[[6-(3-cyano-1-cyclopentyl-5-methoxypyrrolo[2,3-b]pyridin-2-yl)-3-pyridinyl]sulfonyl]-N-(1,1,1-trifluoropropan-2-yl)acetamide?

The canonical SMILES for N-[[6-(3-cyano-1-cyclopentyl-5-methoxypyrrolo[2,3-b]pyridin-2-yl)-3-pyridinyl]sulfonyl]-N-(1,1,1-trifluoropropan-2-yl)acetamide is COc1cnc2c(c1)c(C#N)c(-c1ccc(S(=O)(=O)N(C(C)=O)C(C)C(F)(F)F)cn1)n2C1CCCC1.

What is the InChIKey of N-[[6-(3-cyano-1-cyclopentyl-5-methoxypyrrolo[2,3-b]pyridin-2-yl)-3-pyridinyl]sulfonyl]-N-(1,1,1-trifluoropropan-2-yl)acetamide?

The InChIKey is SECFJWYDOWGJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O4S/c1-14(24(25,26)27)32(15(2)33)37(34,35)18-8-9-21(29-13-18)22-20(11-28)19-10-17(36-3)12-30-23(19)31(22)16-6-4-5-7-16/h8-10,12-14,16H,4-7H2,1-3H3.

What are the key properties of N-[[6-(3-cyano-1-cyclopentyl-5-methoxypyrrolo[2,3-b]pyridin-2-yl)-3-pyridinyl]sulfonyl]-N-(1,1,1-trifluoropropan-2-yl)acetamide?

N-[[6-(3-cyano-1-cyclopentyl-5-methoxypyrrolo[2,3-b]pyridin-2-yl)-3-pyridinyl]sulfonyl]-N-(1,1,1-trifluoropropan-2-yl)acetamide has a molecular weight of 535.55 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-(3-cyano-1-cyclopentyl-5-methoxypyrrolo[2,3-b]pyridin-2-yl)-3-pyridinyl]sulfonyl]-N-(1,1,1-trifluoropropan-2-yl)acetamide is sourced from PubChem (CID 77181928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).