4-cyclopropyl-3-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[[(6R,8S)-3,3,6-trideuterio-6-fluoro-1,2,5,7-tetrahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-fluorophenol

C30H33F3N6O2 — CID 171357905

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

4-cyclopropyl-3-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[[(6R,8S)-3,3,6-trideuterio-6-fluoro-1,2,5,7-tetrahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-fluorophenol (PubChem CID 171357905) has the molecular formula C30H33F3N6O2 and a molecular weight of 569.65 g/mol. Its IUPAC name is 4-cyclopropyl-3-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[[(6R,8S)-3,3,6-trideuterio-6-fluoro-1,2,5,7-tetrahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-fluorophenol.

Molecular Properties

• Compound Name: 4-cyclopropyl-3-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[[(6R,8S)-3,3,6-trideuterio-6-fluoro-1,2,5,7-tetrahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-fluorophenol
• PubChem CID: 171357905
• Molecular Formula: C30H33F3N6O2
• Molecular Weight: 569.65 g/mol
• Exact Mass: 569.28
• IUPAC Name: 4-cyclopropyl-3-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[[(6R,8S)-3,3,6-trideuterio-6-fluoro-1,2,5,7-tetrahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-fluorophenol
• SMILES: [2H]C1([2H])CC[C@@]2(COc3nc(N4CC5CCC4CN5)c4cnc(-c5cc(O)cc(F)c5C5CC5)c(F)c4n3)C[C@@]([2H])(F)CN12
• InChI: InChI=1S/C30H33F3N6O2/c31-17-10-30(6-1-7-38(30)13-17)15-41-29-36-27-22(28(37-29)39-14-18-4-5-19(39)11-34-18)12-35-26(25(27)33)21-8-20(40)9-23(32)24(21)16-2-3-16/h8-9,12,16-19,34,40H,1-7,10-11,13-15H2/t17-,18?,19?,30+/m1/s1/i7D2,17D
• InChIKey: WJAWZBCVLSFKBG-XJLDODEZSA-N
• XLogP: 4.45
• TPSA: 86.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.65
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-cyclopropyl-3-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[[(6R,8S)-3,3,6-trideuterio-6-fluoro-1,2,5,7-tetrahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-fluorophenol (CID 171357905) is 4-cyclopropyl-3-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[[(6R,8S)-3,3,6-trideuterio-6-fluoro-1,2,5,7-tetrahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-fluorophenol.

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

The canonical SMILES for 4-cyclopropyl-3-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[[(6R,8S)-3,3,6-trideuterio-6-fluoro-1,2,5,7-tetrahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-fluorophenol is [2H]C1([2H])CC[C@@]2(COc3nc(N4CC5CCC4CN5)c4cnc(-c5cc(O)cc(F)c5C5CC5)c(F)c4n3)C[C@@]([2H])(F)CN12.

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

The InChIKey is WJAWZBCVLSFKBG-XJLDODEZSA-N. The full InChI is InChI=1S/C30H33F3N6O2/c31-17-10-30(6-1-7-38(30)13-17)15-41-29-36-27-22(28(37-29)39-14-18-4-5-19(39)11-34-18)12-35-26(25(27)33)21-8-20(40)9-23(32)24(21)16-2-3-16/h8-9,12,16-19,34,40H,1-7,10-11,13-15H2/t17-,18?,19?,30+/m1/s1/i7D2,17D.

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

4-cyclopropyl-3-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[[(6R,8S)-3,3,6-trideuterio-6-fluoro-1,2,5,7-tetrahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-fluorophenol has a molecular weight of 569.65 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclopropyl-3-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[[(6R,8S)-3,3,6-trideuterio-6-fluoro-1,2,5,7-tetrahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-fluorophenol is sourced from PubChem (CID 171357905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).