3-chloro-5-[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)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenol

C28H28ClF5N6O2 — CID 175812625

About 3-chloro-5-[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)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenol

3-chloro-5-[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)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenol (PubChem CID 175812625) has the molecular formula C28H28ClF5N6O2 and a molecular weight of 612.02 g/mol. Its IUPAC name is 3-chloro-5-[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)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenol.

Molecular Properties

• Compound Name: 3-chloro-5-[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)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenol
• PubChem CID: 175812625
• Molecular Formula: C28H28ClF5N6O2
• Molecular Weight: 612.02 g/mol
• Exact Mass: 611.19
• IUPAC Name: 3-chloro-5-[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)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenol
• SMILES: [2H][C@]1(F)CN2CCC[C@@]2(COc2nc(N3CC4CCC3CN4)c3cnc(-c4cc(O)cc(Cl)c4C(F)(F)F)c(F)c3n2)C1
• InChI: InChI=1S/C28H28ClF5N6O2/c29-20-7-17(41)6-18(21(20)28(32,33)34)23-22(31)24-19(10-36-23)25(40-12-15-2-3-16(40)9-35-15)38-26(37-24)42-13-27-4-1-5-39(27)11-14(30)8-27/h6-7,10,14-16,35,41H,1-5,8-9,11-13H2/t14-,15?,16?,27+/m1/s1/i14D
• InChIKey: JJOIQOSHEIVFRY-MDYVWYNMSA-N
• XLogP: 5.10
• TPSA: 86.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.02
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[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)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenol?

The IUPAC name of 3-chloro-5-[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)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenol (CID 175812625) is 3-chloro-5-[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)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenol.

What is the SMILES notation for 3-chloro-5-[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)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenol?

The canonical SMILES for 3-chloro-5-[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)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenol is [2H][C@]1(F)CN2CCC[C@@]2(COc2nc(N3CC4CCC3CN4)c3cnc(-c4cc(O)cc(Cl)c4C(F)(F)F)c(F)c3n2)C1.

What is the InChIKey of 3-chloro-5-[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)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenol?

The InChIKey is JJOIQOSHEIVFRY-MDYVWYNMSA-N. The full InChI is InChI=1S/C28H28ClF5N6O2/c29-20-7-17(41)6-18(21(20)28(32,33)34)23-22(31)24-19(10-36-23)25(40-12-15-2-3-16(40)9-35-15)38-26(37-24)42-13-27-4-1-5-39(27)11-14(30)8-27/h6-7,10,14-16,35,41H,1-5,8-9,11-13H2/t14-,15?,16?,27+/m1/s1/i14D.

What are the key properties of 3-chloro-5-[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)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenol?

3-chloro-5-[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)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenol has a molecular weight of 612.02 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[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)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenol is sourced from PubChem (CID 175812625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).