3-chloro-5-[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]-4-(trifluoromethyl)phenol

C28H25ClF5N7O — CID 167241435

About 3-chloro-5-[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]-4-(trifluoromethyl)phenol

3-chloro-5-[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]-4-(trifluoromethyl)phenol (PubChem CID 167241435) has the molecular formula C28H25ClF5N7O and a molecular weight of 606.00 g/mol. Its IUPAC name is 3-chloro-5-[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]-4-(trifluoromethyl)phenol.

Molecular Properties

• Compound Name: 3-chloro-5-[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]-4-(trifluoromethyl)phenol
• PubChem CID: 167241435
• Molecular Formula: C28H25ClF5N7O
• Molecular Weight: 606.00 g/mol
• Exact Mass: 605.17
• IUPAC Name: 3-chloro-5-[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]-4-(trifluoromethyl)phenol
• SMILES: Oc1cc(Cl)c(C(F)(F)F)c(-c2nnc3c(N4C[C@H]5CC[C@@H]4CN5)nc(C#C[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c1
• InChI: InChI=1S/C28H25ClF5N7O/c29-19-9-17(42)8-18(21(19)28(32,33)34)23-22(31)24-25(39-38-23)26(41-13-15-2-3-16(41)11-35-15)37-20(36-24)4-6-27-5-1-7-40(27)12-14(30)10-27/h8-9,14-16,35,42H,1-3,5,7,10-13H2/t14-,15-,16-,27-/m1/s1
• InChIKey: LXUFBFAOFRZWDW-ATSAFHSQSA-N
• XLogP: 4.47
• 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	606.00
LogP ≤ 5	4.47
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 3-chloro-5-[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]-4-(trifluoromethyl)phenol?

The IUPAC name of 3-chloro-5-[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]-4-(trifluoromethyl)phenol (CID 167241435) is 3-chloro-5-[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]-4-(trifluoromethyl)phenol.

What is the SMILES notation for 3-chloro-5-[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]-4-(trifluoromethyl)phenol?

The canonical SMILES for 3-chloro-5-[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]-4-(trifluoromethyl)phenol is Oc1cc(Cl)c(C(F)(F)F)c(-c2nnc3c(N4C[C@H]5CC[C@@H]4CN5)nc(C#C[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c1.

What is the InChIKey of 3-chloro-5-[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]-4-(trifluoromethyl)phenol?

The InChIKey is LXUFBFAOFRZWDW-ATSAFHSQSA-N. The full InChI is InChI=1S/C28H25ClF5N7O/c29-19-9-17(42)8-18(21(19)28(32,33)34)23-22(31)24-25(39-38-23)26(41-13-15-2-3-16(41)11-35-15)37-20(36-24)4-6-27-5-1-7-40(27)12-14(30)10-27/h8-9,14-16,35,42H,1-3,5,7,10-13H2/t14-,15-,16-,27-/m1/s1.

What are the key properties of 3-chloro-5-[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]-4-(trifluoromethyl)phenol?

3-chloro-5-[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]-4-(trifluoromethyl)phenol has a molecular weight of 606.00 g/mol, XLogP of 4.47, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[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]-4-(trifluoromethyl)phenol is sourced from PubChem (CID 167241435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).