1-cyclopropyl-3-[4-[2-[5-(2,7-diazaspiro[4.4]nonan-2-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one

C32H33FN4O2S — CID 58474383

About 1-cyclopropyl-3-[4-[2-[5-(2,7-diazaspiro[4.4]nonan-2-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one

1-cyclopropyl-3-[4-[2-[5-(2,7-diazaspiro[4.4]nonan-2-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one (PubChem CID 58474383) has the molecular formula C32H33FN4O2S and a molecular weight of 556.71 g/mol. Its IUPAC name is 1-cyclopropyl-3-[4-[2-[5-(2,7-diazaspiro[4.4]nonan-2-ylmethyl)-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-(2,7-diazaspiro[4.4]nonan-2-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one
• PubChem CID: 58474383
• Molecular Formula: C32H33FN4O2S
• Molecular Weight: 556.71 g/mol
• Exact Mass: 556.23
• IUPAC Name: 1-cyclopropyl-3-[4-[2-[5-(2,7-diazaspiro[4.4]nonan-2-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one
• SMILES: O=C(Cc1ccc(Oc2ccnc3cc(-c4ccc(CN5CCC6(CCNC6)C5)cn4)sc23)c(F)c1)CC1CC1
• InChI: InChI=1S/C32H33FN4O2S/c33-25-15-22(14-24(38)13-21-1-2-21)4-6-28(25)39-29-7-10-35-27-16-30(40-31(27)29)26-5-3-23(17-36-26)18-37-12-9-32(20-37)8-11-34-19-32/h3-7,10,15-17,21,34H,1-2,8-9,11-14,18-20H2
• InChIKey: XONIETJGFCOYDK-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.71
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[4-[2-[5-(2,7-diazaspiro[4.4]nonan-2-ylmethyl)-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-(2,7-diazaspiro[4.4]nonan-2-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one (CID 58474383) is 1-cyclopropyl-3-[4-[2-[5-(2,7-diazaspiro[4.4]nonan-2-ylmethyl)-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-(2,7-diazaspiro[4.4]nonan-2-ylmethyl)-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-(2,7-diazaspiro[4.4]nonan-2-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one is O=C(Cc1ccc(Oc2ccnc3cc(-c4ccc(CN5CCC6(CCNC6)C5)cn4)sc23)c(F)c1)CC1CC1.

What is the InChIKey of 1-cyclopropyl-3-[4-[2-[5-(2,7-diazaspiro[4.4]nonan-2-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one?

The InChIKey is XONIETJGFCOYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN4O2S/c33-25-15-22(14-24(38)13-21-1-2-21)4-6-28(25)39-29-7-10-35-27-16-30(40-31(27)29)26-5-3-23(17-36-26)18-37-12-9-32(20-37)8-11-34-19-32/h3-7,10,15-17,21,34H,1-2,8-9,11-14,18-20H2.

What are the key properties of 1-cyclopropyl-3-[4-[2-[5-(2,7-diazaspiro[4.4]nonan-2-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one?

1-cyclopropyl-3-[4-[2-[5-(2,7-diazaspiro[4.4]nonan-2-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one has a molecular weight of 556.71 g/mol, XLogP of 6.39, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-3-[4-[2-[5-(2,7-diazaspiro[4.4]nonan-2-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one is sourced from PubChem (CID 58474383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).