4-[8-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-4-fluoro-6-[2-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethynyl]pyrimido[5,4-c]pyridazin-3-yl]-5-fluoronaphthalen-2-ol

C31H28F3N7O — CID 167241433

About 4-[8-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-4-fluoro-6-[2-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethynyl]pyrimido[5,4-c]pyridazin-3-yl]-5-fluoronaphthalen-2-ol

4-[8-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-4-fluoro-6-[2-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethynyl]pyrimido[5,4-c]pyridazin-3-yl]-5-fluoronaphthalen-2-ol (PubChem CID 167241433) has the molecular formula C31H28F3N7O and a molecular weight of 571.61 g/mol. Its IUPAC name is 4-[8-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-4-fluoro-6-[2-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethynyl]pyrimido[5,4-c]pyridazin-3-yl]-5-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[8-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-4-fluoro-6-[2-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethynyl]pyrimido[5,4-c]pyridazin-3-yl]-5-fluoronaphthalen-2-ol
• PubChem CID: 167241433
• Molecular Formula: C31H28F3N7O
• Molecular Weight: 571.61 g/mol
• Exact Mass: 571.23
• IUPAC Name: 4-[8-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-4-fluoro-6-[2-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethynyl]pyrimido[5,4-c]pyridazin-3-yl]-5-fluoronaphthalen-2-ol
• SMILES: Oc1cc(-c2nnc3c(N4C[C@H]5CC[C@@H]4CN5)nc(C#C[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c2c(F)cccc2c1
• InChI: InChI=1S/C31H28F3N7O/c32-18-13-31(8-2-10-40(31)15-18)9-7-24-36-28-26(34)27(22-12-21(42)11-17-3-1-4-23(33)25(17)22)38-39-29(28)30(37-24)41-16-19-5-6-20(41)14-35-19/h1,3-4,11-12,18-20,35,42H,2,5-6,8,10,13-16H2/t18-,19-,20-,31-/m1/s1
• InChIKey: ITMFOIWHUKGPPX-UOEVPCCDSA-N
• XLogP: 4.09
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.61
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[8-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-4-fluoro-6-[2-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethynyl]pyrimido[5,4-c]pyridazin-3-yl]-5-fluoronaphthalen-2-ol?

The IUPAC name of 4-[8-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-4-fluoro-6-[2-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethynyl]pyrimido[5,4-c]pyridazin-3-yl]-5-fluoronaphthalen-2-ol (CID 167241433) is 4-[8-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-4-fluoro-6-[2-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethynyl]pyrimido[5,4-c]pyridazin-3-yl]-5-fluoronaphthalen-2-ol.

What is the SMILES notation for 4-[8-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-4-fluoro-6-[2-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethynyl]pyrimido[5,4-c]pyridazin-3-yl]-5-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[8-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-4-fluoro-6-[2-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethynyl]pyrimido[5,4-c]pyridazin-3-yl]-5-fluoronaphthalen-2-ol is Oc1cc(-c2nnc3c(N4C[C@H]5CC[C@@H]4CN5)nc(C#C[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c2c(F)cccc2c1.

What is the InChIKey of 4-[8-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-4-fluoro-6-[2-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethynyl]pyrimido[5,4-c]pyridazin-3-yl]-5-fluoronaphthalen-2-ol?

The InChIKey is ITMFOIWHUKGPPX-UOEVPCCDSA-N. The full InChI is InChI=1S/C31H28F3N7O/c32-18-13-31(8-2-10-40(31)15-18)9-7-24-36-28-26(34)27(22-12-21(42)11-17-3-1-4-23(33)25(17)22)38-39-29(28)30(37-24)41-16-19-5-6-20(41)14-35-19/h1,3-4,11-12,18-20,35,42H,2,5-6,8,10,13-16H2/t18-,19-,20-,31-/m1/s1.

What are the key properties of 4-[8-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-4-fluoro-6-[2-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethynyl]pyrimido[5,4-c]pyridazin-3-yl]-5-fluoronaphthalen-2-ol?

4-[8-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-4-fluoro-6-[2-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethynyl]pyrimido[5,4-c]pyridazin-3-yl]-5-fluoronaphthalen-2-ol has a molecular weight of 571.61 g/mol, XLogP of 4.09, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-4-fluoro-6-[2-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethynyl]pyrimido[5,4-c]pyridazin-3-yl]-5-fluoronaphthalen-2-ol is sourced from PubChem (CID 167241433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).