4-[2-[4-[[3-[[(2R)-2,3-dihydroxypropyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one

C27H22F2N6O5 — CID 159985983

About 4-[2-[4-[[3-[[(2R)-2,3-dihydroxypropyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one

4-[2-[4-[[3-[[(2R)-2,3-dihydroxypropyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one (PubChem CID 159985983) has the molecular formula C27H22F2N6O5 and a molecular weight of 548.51 g/mol. Its IUPAC name is 4-[2-[4-[[3-[[(2R)-2,3-dihydroxypropyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one.

Molecular Properties

• Compound Name: 4-[2-[4-[[3-[[(2R)-2,3-dihydroxypropyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one
• PubChem CID: 159985983
• Molecular Formula: C27H22F2N6O5
• Molecular Weight: 548.51 g/mol
• Exact Mass: 548.16
• IUPAC Name: 4-[2-[4-[[3-[[(2R)-2,3-dihydroxypropyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one
• SMILES: O=C(Cc1ccc(Oc2ccnc3[nH]nc(NC[C@@H](O)CO)c23)c(F)c1)c1ccnn(-c2ccc(F)cc2)c1=O
• InChI: InChI=1S/C27H22F2N6O5/c28-16-2-4-17(5-3-16)35-27(39)19(7-10-32-35)21(38)12-15-1-6-22(20(29)11-15)40-23-8-9-30-25-24(23)26(34-33-25)31-13-18(37)14-36/h1-11,18,36-37H,12-14H2,(H2,30,31,33,34)/t18-/m1/s1
• InChIKey: OGIMTXNRYZDXJX-GOSISDBHSA-N
• XLogP: 2.76
• TPSA: 155.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.51
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[3-[[(2R)-2,3-dihydroxypropyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one?

The IUPAC name of 4-[2-[4-[[3-[[(2R)-2,3-dihydroxypropyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one (CID 159985983) is 4-[2-[4-[[3-[[(2R)-2,3-dihydroxypropyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one.

What is the SMILES notation for 4-[2-[4-[[3-[[(2R)-2,3-dihydroxypropyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one?

The canonical SMILES for 4-[2-[4-[[3-[[(2R)-2,3-dihydroxypropyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one is O=C(Cc1ccc(Oc2ccnc3[nH]nc(NC[C@@H](O)CO)c23)c(F)c1)c1ccnn(-c2ccc(F)cc2)c1=O.

What is the InChIKey of 4-[2-[4-[[3-[[(2R)-2,3-dihydroxypropyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one?

The InChIKey is OGIMTXNRYZDXJX-GOSISDBHSA-N. The full InChI is InChI=1S/C27H22F2N6O5/c28-16-2-4-17(5-3-16)35-27(39)19(7-10-32-35)21(38)12-15-1-6-22(20(29)11-15)40-23-8-9-30-25-24(23)26(34-33-25)31-13-18(37)14-36/h1-11,18,36-37H,12-14H2,(H2,30,31,33,34)/t18-/m1/s1.

What are the key properties of 4-[2-[4-[[3-[[(2R)-2,3-dihydroxypropyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one?

4-[2-[4-[[3-[[(2R)-2,3-dihydroxypropyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one has a molecular weight of 548.51 g/mol, XLogP of 2.76, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[[3-[[(2R)-2,3-dihydroxypropyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one is sourced from PubChem (CID 159985983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).