4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[dideuterio-[(6R,8S)-3,3,6-trideuterio-6-fluoro-1,2,5,7-tetrahydropyrrolizin-8-yl]methoxy]-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one

C32H30F6N6O3 — CID 175812659

About 4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[dideuterio-[(6R,8S)-3,3,6-trideuterio-6-fluoro-1,2,5,7-tetrahydropyrrolizin-8-yl]methoxy]-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one

4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[dideuterio-[(6R,8S)-3,3,6-trideuterio-6-fluoro-1,2,5,7-tetrahydropyrrolizin-8-yl]methoxy]-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one (PubChem CID 175812659) has the molecular formula C32H30F6N6O3 and a molecular weight of 665.65 g/mol. Its IUPAC name is 4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[dideuterio-[(6R,8S)-3,3,6-trideuterio-6-fluoro-1,2,5,7-tetrahydropyrrolizin-8-yl]methoxy]-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one.

Molecular Properties

• Compound Name: 4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[dideuterio-[(6R,8S)-3,3,6-trideuterio-6-fluoro-1,2,5,7-tetrahydropyrrolizin-8-yl]methoxy]-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one
• PubChem CID: 175812659
• Molecular Formula: C32H30F6N6O3
• Molecular Weight: 665.65 g/mol
• Exact Mass: 665.26
• IUPAC Name: 4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[dideuterio-[(6R,8S)-3,3,6-trideuterio-6-fluoro-1,2,5,7-tetrahydropyrrolizin-8-yl]methoxy]-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one
• SMILES: [2H]C1([2H])CC[C@@]2(C([2H])([2H])Oc3nc(N4CC5CCC4CN5)c4cc(C(F)(F)F)n(-c5cc(O)cc6ccc(F)c(F)c56)c(=O)c4n3)C[C@@]([2H])(F)CN12
• InChI: InChI=1S/C32H30F6N6O3/c33-17-11-31(6-1-7-42(31)13-17)15-47-30-40-27-21(28(41-30)43-14-18-3-4-19(43)12-39-18)10-24(32(36,37)38)44(29(27)46)23-9-20(45)8-16-2-5-22(34)26(35)25(16)23/h2,5,8-10,17-19,39,45H,1,3-4,6-7,11-15H2/t17-,18?,19?,31+/m1/s1/i7D2,15D2,17D
• InChIKey: NRTHXULBUQJLGZ-OIYKBKHVSA-N
• XLogP: 4.83
• TPSA: 95.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.65
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[dideuterio-[(6R,8S)-3,3,6-trideuterio-6-fluoro-1,2,5,7-tetrahydropyrrolizin-8-yl]methoxy]-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one?

The IUPAC name of 4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[dideuterio-[(6R,8S)-3,3,6-trideuterio-6-fluoro-1,2,5,7-tetrahydropyrrolizin-8-yl]methoxy]-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one (CID 175812659) is 4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[dideuterio-[(6R,8S)-3,3,6-trideuterio-6-fluoro-1,2,5,7-tetrahydropyrrolizin-8-yl]methoxy]-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one.

What is the SMILES notation for 4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[dideuterio-[(6R,8S)-3,3,6-trideuterio-6-fluoro-1,2,5,7-tetrahydropyrrolizin-8-yl]methoxy]-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one?

The canonical SMILES for 4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[dideuterio-[(6R,8S)-3,3,6-trideuterio-6-fluoro-1,2,5,7-tetrahydropyrrolizin-8-yl]methoxy]-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one is [2H]C1([2H])CC[C@@]2(C([2H])([2H])Oc3nc(N4CC5CCC4CN5)c4cc(C(F)(F)F)n(-c5cc(O)cc6ccc(F)c(F)c56)c(=O)c4n3)C[C@@]([2H])(F)CN12.

What is the InChIKey of 4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[dideuterio-[(6R,8S)-3,3,6-trideuterio-6-fluoro-1,2,5,7-tetrahydropyrrolizin-8-yl]methoxy]-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one?

The InChIKey is NRTHXULBUQJLGZ-OIYKBKHVSA-N. The full InChI is InChI=1S/C32H30F6N6O3/c33-17-11-31(6-1-7-42(31)13-17)15-47-30-40-27-21(28(41-30)43-14-18-3-4-19(43)12-39-18)10-24(32(36,37)38)44(29(27)46)23-9-20(45)8-16-2-5-22(34)26(35)25(16)23/h2,5,8-10,17-19,39,45H,1,3-4,6-7,11-15H2/t17-,18?,19?,31+/m1/s1/i7D2,15D2,17D.

What are the key properties of 4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[dideuterio-[(6R,8S)-3,3,6-trideuterio-6-fluoro-1,2,5,7-tetrahydropyrrolizin-8-yl]methoxy]-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one?

4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[dideuterio-[(6R,8S)-3,3,6-trideuterio-6-fluoro-1,2,5,7-tetrahydropyrrolizin-8-yl]methoxy]-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one has a molecular weight of 665.65 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[dideuterio-[(6R,8S)-3,3,6-trideuterio-6-fluoro-1,2,5,7-tetrahydropyrrolizin-8-yl]methoxy]-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one is sourced from PubChem (CID 175812659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).