4-fluoro-3-[[4-[[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-6,9-dihydropyridazino[1,2-a]indazol-11-one

C25H20F2N8O3 — CID 175921850

About 4-fluoro-3-[[4-[[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-6,9-dihydropyridazino[1,2-a]indazol-11-one

4-fluoro-3-[[4-[[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-6,9-dihydropyridazino[1,2-a]indazol-11-one (PubChem CID 175921850) has the molecular formula C25H20F2N8O3 and a molecular weight of 518.48 g/mol. Its IUPAC name is 4-fluoro-3-[[4-[[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-6,9-dihydropyridazino[1,2-a]indazol-11-one.

Molecular Properties

• Compound Name: 4-fluoro-3-[[4-[[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-6,9-dihydropyridazino[1,2-a]indazol-11-one
• PubChem CID: 175921850
• Molecular Formula: C25H20F2N8O3
• Molecular Weight: 518.48 g/mol
• Exact Mass: 518.16
• IUPAC Name: 4-fluoro-3-[[4-[[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-6,9-dihydropyridazino[1,2-a]indazol-11-one
• SMILES: O=c1c2ccc(Nc3ncc(-c4nnco4)c(N[C@H](CO)c4ccc(F)cc4)n3)c(F)c2n2n1CC=CC2
• InChI: InChI=1S/C25H20F2N8O3/c26-15-5-3-14(4-6-15)19(12-36)30-22-17(23-33-29-13-38-23)11-28-25(32-22)31-18-8-7-16-21(20(18)27)34-9-1-2-10-35(34)24(16)37/h1-8,11,13,19,36H,9-10,12H2,(H2,28,30,31,32)/t19-/m1/s1
• InChIKey: ORIVONVHHPFJAG-LJQANCHMSA-N
• XLogP: 3.38
• TPSA: 135.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.48
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[4-[[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-6,9-dihydropyridazino[1,2-a]indazol-11-one?

The IUPAC name of 4-fluoro-3-[[4-[[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-6,9-dihydropyridazino[1,2-a]indazol-11-one (CID 175921850) is 4-fluoro-3-[[4-[[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-6,9-dihydropyridazino[1,2-a]indazol-11-one.

What is the SMILES notation for 4-fluoro-3-[[4-[[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-6,9-dihydropyridazino[1,2-a]indazol-11-one?

The canonical SMILES for 4-fluoro-3-[[4-[[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-6,9-dihydropyridazino[1,2-a]indazol-11-one is O=c1c2ccc(Nc3ncc(-c4nnco4)c(N[C@H](CO)c4ccc(F)cc4)n3)c(F)c2n2n1CC=CC2.

What is the InChIKey of 4-fluoro-3-[[4-[[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-6,9-dihydropyridazino[1,2-a]indazol-11-one?

The InChIKey is ORIVONVHHPFJAG-LJQANCHMSA-N. The full InChI is InChI=1S/C25H20F2N8O3/c26-15-5-3-14(4-6-15)19(12-36)30-22-17(23-33-29-13-38-23)11-28-25(32-22)31-18-8-7-16-21(20(18)27)34-9-1-2-10-35(34)24(16)37/h1-8,11,13,19,36H,9-10,12H2,(H2,28,30,31,32)/t19-/m1/s1.

What are the key properties of 4-fluoro-3-[[4-[[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-6,9-dihydropyridazino[1,2-a]indazol-11-one?

4-fluoro-3-[[4-[[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-6,9-dihydropyridazino[1,2-a]indazol-11-one has a molecular weight of 518.48 g/mol, XLogP of 3.38, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-3-[[4-[[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-6,9-dihydropyridazino[1,2-a]indazol-11-one is sourced from PubChem (CID 175921850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).