1-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]piperidine-4-carboxylic acid

C25H27FN4O5S — CID 90420143

About 1-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]piperidine-4-carboxylic acid

1-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]piperidine-4-carboxylic acid (PubChem CID 90420143) has the molecular formula C25H27FN4O5S and a molecular weight of 514.58 g/mol. Its IUPAC name is 1-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]piperidine-4-carboxylic acid
• PubChem CID: 90420143
• Molecular Formula: C25H27FN4O5S
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.17
• IUPAC Name: 1-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]piperidine-4-carboxylic acid
• SMILES: COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(S(=O)(=O)N4CCC(C(=O)O)CC4)CC3)cc12
• InChI: InChI=1S/C25H27FN4O5S/c1-35-23-3-2-18(26)14-20(23)19-4-9-27-24-21(19)15-22(28-24)16-5-10-29(11-6-16)36(33,34)30-12-7-17(8-13-30)25(31)32/h2-5,9,14-15,17H,6-8,10-13H2,1H3,(H,27,28)(H,31,32)
• InChIKey: XFELAWSCDLBRGG-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 115.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]piperidine-4-carboxylic acid (CID 90420143) is 1-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]piperidine-4-carboxylic acid is COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(S(=O)(=O)N4CCC(C(=O)O)CC4)CC3)cc12.

What is the InChIKey of 1-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]piperidine-4-carboxylic acid?

The InChIKey is XFELAWSCDLBRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O5S/c1-35-23-3-2-18(26)14-20(23)19-4-9-27-24-21(19)15-22(28-24)16-5-10-29(11-6-16)36(33,34)30-12-7-17(8-13-30)25(31)32/h2-5,9,14-15,17H,6-8,10-13H2,1H3,(H,27,28)(H,31,32).

What are the key properties of 1-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]piperidine-4-carboxylic acid?

1-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]piperidine-4-carboxylic acid has a molecular weight of 514.58 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 90420143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).