1-cyclopropyl-3-[4-[2-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one

C29H26F3N3O2S — CID 58474304

About 1-cyclopropyl-3-[4-[2-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one

1-cyclopropyl-3-[4-[2-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one (PubChem CID 58474304) has the molecular formula C29H26F3N3O2S and a molecular weight of 537.61 g/mol. Its IUPAC name is 1-cyclopropyl-3-[4-[2-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one.

Molecular Properties

• Compound Name: 1-cyclopropyl-3-[4-[2-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one
• PubChem CID: 58474304
• Molecular Formula: C29H26F3N3O2S
• Molecular Weight: 537.61 g/mol
• Exact Mass: 537.17
• IUPAC Name: 1-cyclopropyl-3-[4-[2-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one
• SMILES: O=C(Cc1ccc(Oc2ccnc3cc(-c4ccc(CN5CCC(F)(F)C5)cn4)sc23)c(F)c1)CC1CC1
• InChI: InChI=1S/C29H26F3N3O2S/c30-22-13-19(12-21(36)11-18-1-2-18)4-6-25(22)37-26-7-9-33-24-14-27(38-28(24)26)23-5-3-20(15-34-23)16-35-10-8-29(31,32)17-35/h3-7,9,13-15,18H,1-2,8,10-12,16-17H2
• InChIKey: XFYIVWYELMNHBK-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 55.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.61
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[4-[2-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one?

The IUPAC name of 1-cyclopropyl-3-[4-[2-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one (CID 58474304) is 1-cyclopropyl-3-[4-[2-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one.

What is the SMILES notation for 1-cyclopropyl-3-[4-[2-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one?

The canonical SMILES for 1-cyclopropyl-3-[4-[2-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one is O=C(Cc1ccc(Oc2ccnc3cc(-c4ccc(CN5CCC(F)(F)C5)cn4)sc23)c(F)c1)CC1CC1.

What is the InChIKey of 1-cyclopropyl-3-[4-[2-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one?

The InChIKey is XFYIVWYELMNHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N3O2S/c30-22-13-19(12-21(36)11-18-1-2-18)4-6-25(22)37-26-7-9-33-24-14-27(38-28(24)26)23-5-3-20(15-34-23)16-35-10-8-29(31,32)17-35/h3-7,9,13-15,18H,1-2,8,10-12,16-17H2.

What are the key properties of 1-cyclopropyl-3-[4-[2-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one?

1-cyclopropyl-3-[4-[2-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one has a molecular weight of 537.61 g/mol, XLogP of 7.04, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-3-[4-[2-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one is sourced from PubChem (CID 58474304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).