N-[5-[1-(benzenesulfonyl)-4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-2-yl]-2-pyridinyl]acetamide

C32H27N5O5S — CID 118537670

About N-[5-[1-(benzenesulfonyl)-4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-2-yl]-2-pyridinyl]acetamide

N-[5-[1-(benzenesulfonyl)-4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-2-yl]-2-pyridinyl]acetamide (PubChem CID 118537670) has the molecular formula C32H27N5O5S and a molecular weight of 593.67 g/mol. Its IUPAC name is N-[5-[1-(benzenesulfonyl)-4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-2-yl]-2-pyridinyl]acetamide.

Molecular Properties

• Compound Name: N-[5-[1-(benzenesulfonyl)-4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-2-yl]-2-pyridinyl]acetamide
• PubChem CID: 118537670
• Molecular Formula: C32H27N5O5S
• Molecular Weight: 593.67 g/mol
• Exact Mass: 593.17
• IUPAC Name: N-[5-[1-(benzenesulfonyl)-4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-2-yl]-2-pyridinyl]acetamide
• SMILES: CC(=O)Nc1ccc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ccnc3n2S(=O)(=O)c2ccccc2)cn1
• InChI: InChI=1S/C32H27N5O5S/c1-21(38)36-31-10-8-23(20-35-31)29-18-28-27(11-14-34-32(28)37(29)43(39,40)26-5-3-2-4-6-26)22-7-9-30(24(17-22)19-33)42-25-12-15-41-16-13-25/h2-11,14,17-18,20,25H,12-13,15-16H2,1H3,(H,35,36,38)
• InChIKey: BTFNTLBAKVFIPM-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 136.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.67
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-(benzenesulfonyl)-4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-2-yl]-2-pyridinyl]acetamide?

The IUPAC name of N-[5-[1-(benzenesulfonyl)-4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-2-yl]-2-pyridinyl]acetamide (CID 118537670) is N-[5-[1-(benzenesulfonyl)-4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-2-yl]-2-pyridinyl]acetamide.

What is the SMILES notation for N-[5-[1-(benzenesulfonyl)-4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-2-yl]-2-pyridinyl]acetamide?

The canonical SMILES for N-[5-[1-(benzenesulfonyl)-4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-2-yl]-2-pyridinyl]acetamide is CC(=O)Nc1ccc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ccnc3n2S(=O)(=O)c2ccccc2)cn1.

What is the InChIKey of N-[5-[1-(benzenesulfonyl)-4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-2-yl]-2-pyridinyl]acetamide?

The InChIKey is BTFNTLBAKVFIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N5O5S/c1-21(38)36-31-10-8-23(20-35-31)29-18-28-27(11-14-34-32(28)37(29)43(39,40)26-5-3-2-4-6-26)22-7-9-30(24(17-22)19-33)42-25-12-15-41-16-13-25/h2-11,14,17-18,20,25H,12-13,15-16H2,1H3,(H,35,36,38).

What are the key properties of N-[5-[1-(benzenesulfonyl)-4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-2-yl]-2-pyridinyl]acetamide?

N-[5-[1-(benzenesulfonyl)-4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-2-yl]-2-pyridinyl]acetamide has a molecular weight of 593.67 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-(benzenesulfonyl)-4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-2-yl]-2-pyridinyl]acetamide is sourced from PubChem (CID 118537670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).