7-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-2-[[(6R,8S)-6-deuterio-6-fluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrimido[4,5-d]pyridazin-8-one

C27H28ClF4N7O3 — CID 175812890

About 7-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-2-[[(6R,8S)-6-deuterio-6-fluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrimido[4,5-d]pyridazin-8-one

7-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-2-[[(6R,8S)-6-deuterio-6-fluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrimido[4,5-d]pyridazin-8-one (PubChem CID 175812890) has the molecular formula C27H28ClF4N7O3 and a molecular weight of 611.02 g/mol. Its IUPAC name is 7-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-2-[[(6R,8S)-6-deuterio-6-fluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrimido[4,5-d]pyridazin-8-one.

Molecular Properties

• Compound Name: 7-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-2-[[(6R,8S)-6-deuterio-6-fluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrimido[4,5-d]pyridazin-8-one
• PubChem CID: 175812890
• Molecular Formula: C27H28ClF4N7O3
• Molecular Weight: 611.02 g/mol
• Exact Mass: 610.19
• IUPAC Name: 7-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-2-[[(6R,8S)-6-deuterio-6-fluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrimido[4,5-d]pyridazin-8-one
• SMILES: [2H][C@]1(F)CN2CCC[C@@]2(COc2nc(N3CC4CCC3CN4)c3cnn(-c4cc(O)cc(Cl)c4C(F)(F)F)c(=O)c3n2)C1
• InChI: InChI=1S/C27H28ClF4N7O3/c28-19-6-17(40)7-20(21(19)27(30,31)32)39-24(41)22-18(10-34-39)23(38-12-15-2-3-16(38)9-33-15)36-25(35-22)42-13-26-4-1-5-37(26)11-14(29)8-26/h6-7,10,14-16,33,40H,1-5,8-9,11-13H2/t14-,15?,16?,26+/m1/s1/i14D
• InChIKey: MBIDBYKFTNHYJM-AMJXCWALSA-N
• XLogP: 3.45
• TPSA: 108.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.02
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-2-[[(6R,8S)-6-deuterio-6-fluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrimido[4,5-d]pyridazin-8-one?

The IUPAC name of 7-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-2-[[(6R,8S)-6-deuterio-6-fluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrimido[4,5-d]pyridazin-8-one (CID 175812890) is 7-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-2-[[(6R,8S)-6-deuterio-6-fluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrimido[4,5-d]pyridazin-8-one.

What is the SMILES notation for 7-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-2-[[(6R,8S)-6-deuterio-6-fluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrimido[4,5-d]pyridazin-8-one?

The canonical SMILES for 7-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-2-[[(6R,8S)-6-deuterio-6-fluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrimido[4,5-d]pyridazin-8-one is [2H][C@]1(F)CN2CCC[C@@]2(COc2nc(N3CC4CCC3CN4)c3cnn(-c4cc(O)cc(Cl)c4C(F)(F)F)c(=O)c3n2)C1.

What is the InChIKey of 7-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-2-[[(6R,8S)-6-deuterio-6-fluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrimido[4,5-d]pyridazin-8-one?

The InChIKey is MBIDBYKFTNHYJM-AMJXCWALSA-N. The full InChI is InChI=1S/C27H28ClF4N7O3/c28-19-6-17(40)7-20(21(19)27(30,31)32)39-24(41)22-18(10-34-39)23(38-12-15-2-3-16(38)9-33-15)36-25(35-22)42-13-26-4-1-5-37(26)11-14(29)8-26/h6-7,10,14-16,33,40H,1-5,8-9,11-13H2/t14-,15?,16?,26+/m1/s1/i14D.

What are the key properties of 7-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-2-[[(6R,8S)-6-deuterio-6-fluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrimido[4,5-d]pyridazin-8-one?

7-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-2-[[(6R,8S)-6-deuterio-6-fluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrimido[4,5-d]pyridazin-8-one has a molecular weight of 611.02 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-2-[[(6R,8S)-6-deuterio-6-fluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrimido[4,5-d]pyridazin-8-one is sourced from PubChem (CID 175812890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).