3-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-2-fluoro-5-methyl-4-(trifluoromethyl)aniline

C₂₉H₃₅F₅N₆O₂ — CID 172675523

About 3-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-2-fluoro-5-methyl-4-(trifluoromethyl)aniline

3-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-2-fluoro-5-methyl-4-(trifluoromethyl)aniline (PubChem CID 172675523) has the molecular formula C₂₉H₃₅F₅N₆O₂ and a molecular weight of 594.63 g/mol. Its IUPAC name is 3-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-2-fluoro-5-methyl-4-(trifluoromethyl)aniline.

Molecular Properties

• Compound Name: 3-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-2-fluoro-5-methyl-4-(trifluoromethyl)aniline
• PubChem CID: 172675523
• Molecular Formula: C₂₉H₃₅F₅N₆O₂
• Molecular Weight: 594.63 g/mol
• Exact Mass: 594.27
• IUPAC Name: 3-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-2-fluoro-5-methyl-4-(trifluoromethyl)aniline
• SMILES: Cc1cc(N)c(F)c(C2Cc3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc(N4C[C@@H]5CC[C@H]4CN5)c3CO2)c1C(F)(F)F
• InChI: InChI=1S/C29H35F5N6O2/c1-15-7-20(35)25(31)23(24(15)29(32,33)34)22-8-21-19(13-41-22)26(40-12-17-3-4-18(40)10-36-17)38-27(37-21)42-14-28-5-2-6-39(28)11-16(30)9-28/h7,16-18,22,36H,2-6,8-14,35H2,1H3/t16-,17+,18+,22?,28+/m1/s1
• InChIKey: DHKDHKPPECRHDC-VHULRRCISA-N
• XLogP: 4.23
• TPSA: 88.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.63
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-2-fluoro-5-methyl-4-(trifluoromethyl)aniline?

The IUPAC name of 3-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-2-fluoro-5-methyl-4-(trifluoromethyl)aniline (CID 172675523) is 3-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-2-fluoro-5-methyl-4-(trifluoromethyl)aniline.

What is the SMILES notation for 3-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-2-fluoro-5-methyl-4-(trifluoromethyl)aniline?

The canonical SMILES for 3-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-2-fluoro-5-methyl-4-(trifluoromethyl)aniline is Cc1cc(N)c(F)c(C2Cc3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc(N4C[C@@H]5CC[C@H]4CN5)c3CO2)c1C(F)(F)F.

What is the InChIKey of 3-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-2-fluoro-5-methyl-4-(trifluoromethyl)aniline?

The InChIKey is DHKDHKPPECRHDC-VHULRRCISA-N. The full InChI is InChI=1S/C29H35F5N6O2/c1-15-7-20(35)25(31)23(24(15)29(32,33)34)22-8-21-19(13-41-22)26(40-12-17-3-4-18(40)10-36-17)38-27(37-21)42-14-28-5-2-6-39(28)11-16(30)9-28/h7,16-18,22,36H,2-6,8-14,35H2,1H3/t16-,17+,18+,22?,28+/m1/s1.

What are the key properties of 3-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-2-fluoro-5-methyl-4-(trifluoromethyl)aniline?

3-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-2-fluoro-5-methyl-4-(trifluoromethyl)aniline has a molecular weight of 594.63 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-2-fluoro-5-methyl-4-(trifluoromethyl)aniline is sourced from PubChem (CID 172675523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 172675523 — identifiers, structure, computed properties (public domain)

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