N-(1,1-dihydroxythiolan-3-yl)-2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]acetamide

C25H29FN4O4S — CID 118897388

About N-(1,1-dihydroxythiolan-3-yl)-2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]acetamide

N-(1,1-dihydroxythiolan-3-yl)-2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]acetamide (PubChem CID 118897388) has the molecular formula C25H29FN4O4S and a molecular weight of 500.60 g/mol. Its IUPAC name is N-(1,1-dihydroxythiolan-3-yl)-2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(1,1-dihydroxythiolan-3-yl)-2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]acetamide
• PubChem CID: 118897388
• Molecular Formula: C25H29FN4O4S
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.19
• IUPAC Name: N-(1,1-dihydroxythiolan-3-yl)-2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]acetamide
• SMILES: COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(CC(=O)NC4CCS(O)(O)C4)CC3)cc12
• InChI: InChI=1S/C25H29FN4O4S/c1-34-23-3-2-17(26)12-20(23)19-4-8-27-25-21(19)13-22(29-25)16-5-9-30(10-6-16)14-24(31)28-18-7-11-35(32,33)15-18/h2-5,8,12-13,18,32-33H,6-7,9-11,14-15H2,1H3,(H,27,29)(H,28,31)
• InChIKey: XGCOMDOSKUMDFA-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 110.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dihydroxythiolan-3-yl)-2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]acetamide?

The IUPAC name of N-(1,1-dihydroxythiolan-3-yl)-2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]acetamide (CID 118897388) is N-(1,1-dihydroxythiolan-3-yl)-2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]acetamide.

What is the SMILES notation for N-(1,1-dihydroxythiolan-3-yl)-2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]acetamide?

The canonical SMILES for N-(1,1-dihydroxythiolan-3-yl)-2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]acetamide is COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(CC(=O)NC4CCS(O)(O)C4)CC3)cc12.

What is the InChIKey of N-(1,1-dihydroxythiolan-3-yl)-2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]acetamide?

The InChIKey is XGCOMDOSKUMDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O4S/c1-34-23-3-2-17(26)12-20(23)19-4-8-27-25-21(19)13-22(29-25)16-5-9-30(10-6-16)14-24(31)28-18-7-11-35(32,33)15-18/h2-5,8,12-13,18,32-33H,6-7,9-11,14-15H2,1H3,(H,27,29)(H,28,31).

What are the key properties of N-(1,1-dihydroxythiolan-3-yl)-2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]acetamide?

N-(1,1-dihydroxythiolan-3-yl)-2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]acetamide has a molecular weight of 500.60 g/mol, XLogP of 4.11, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,1-dihydroxythiolan-3-yl)-2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]acetamide is sourced from PubChem (CID 118897388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).