3-[3-[3-fluoro-4-[2-[5-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]benzamide

C33H27FN4O4S — CID 58474817

About 3-[3-[3-fluoro-4-[2-[5-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]benzamide

3-[3-[3-fluoro-4-[2-[5-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]benzamide (PubChem CID 58474817) has the molecular formula C33H27FN4O4S and a molecular weight of 594.67 g/mol. Its IUPAC name is 3-[3-[3-fluoro-4-[2-[5-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]benzamide.

Molecular Properties

• Compound Name: 3-[3-[3-fluoro-4-[2-[5-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]benzamide
• PubChem CID: 58474817
• Molecular Formula: C33H27FN4O4S
• Molecular Weight: 594.67 g/mol
• Exact Mass: 594.17
• IUPAC Name: 3-[3-[3-fluoro-4-[2-[5-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]benzamide
• SMILES: NC(=O)c1cccc(CC(=O)Cc2ccc(Oc3ccnc4cc(-c5ccc(CN6CCCC6=O)cn5)sc34)c(F)c2)c1
• InChI: InChI=1S/C33H27FN4O4S/c34-25-16-21(15-24(39)14-20-3-1-4-23(13-20)33(35)41)7-9-28(25)42-29-10-11-36-27-17-30(43-32(27)29)26-8-6-22(18-37-26)19-38-12-2-5-31(38)40/h1,3-4,6-11,13,16-18H,2,5,12,14-15,19H2,(H2,35,41)
• InChIKey: GRISYCWFKGOZTK-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 115.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.67
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-fluoro-4-[2-[5-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]benzamide?

The IUPAC name of 3-[3-[3-fluoro-4-[2-[5-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]benzamide (CID 58474817) is 3-[3-[3-fluoro-4-[2-[5-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]benzamide.

What is the SMILES notation for 3-[3-[3-fluoro-4-[2-[5-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]benzamide?

The canonical SMILES for 3-[3-[3-fluoro-4-[2-[5-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]benzamide is NC(=O)c1cccc(CC(=O)Cc2ccc(Oc3ccnc4cc(-c5ccc(CN6CCCC6=O)cn5)sc34)c(F)c2)c1.

What is the InChIKey of 3-[3-[3-fluoro-4-[2-[5-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]benzamide?

The InChIKey is GRISYCWFKGOZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27FN4O4S/c34-25-16-21(15-24(39)14-20-3-1-4-23(13-20)33(35)41)7-9-28(25)42-29-10-11-36-27-17-30(43-32(27)29)26-8-6-22(18-37-26)19-38-12-2-5-31(38)40/h1,3-4,6-11,13,16-18H,2,5,12,14-15,19H2,(H2,35,41).

What are the key properties of 3-[3-[3-fluoro-4-[2-[5-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]benzamide?

3-[3-[3-fluoro-4-[2-[5-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]benzamide has a molecular weight of 594.67 g/mol, XLogP of 5.87, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-fluoro-4-[2-[5-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]benzamide is sourced from PubChem (CID 58474817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).