4-[3-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-5-ethyl-6-fluoronaphthalen-2-amine

C31H35F2N9O2 — CID 176714327

About 4-[3-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-5-ethyl-6-fluoronaphthalen-2-amine

4-[3-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-5-ethyl-6-fluoronaphthalen-2-amine (PubChem CID 176714327) has the molecular formula C31H35F2N9O2 and a molecular weight of 603.68 g/mol. Its IUPAC name is 4-[3-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-5-ethyl-6-fluoronaphthalen-2-amine.

Molecular Properties

• Compound Name: 4-[3-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-5-ethyl-6-fluoronaphthalen-2-amine
• PubChem CID: 176714327
• Molecular Formula: C31H35F2N9O2
• Molecular Weight: 603.68 g/mol
• Exact Mass: 603.29
• IUPAC Name: 4-[3-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-5-ethyl-6-fluoronaphthalen-2-amine
• SMILES: CCc1c(F)ccc2cc(N)cc(-c3nc(-c4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N5C[C@H]6CC[C@@H](C5)N6)n4)no3)c12
• InChI: InChI=1S/C31H35F2N9O2/c1-2-22-24(33)7-4-17-10-19(34)11-23(25(17)22)28-36-27(40-44-28)26-37-29(41-14-20-5-6-21(15-41)35-20)39-30(38-26)43-16-31-8-3-9-42(31)13-18(32)12-31/h4,7,10-11,18,20-21,35H,2-3,5-6,8-9,12-16,34H2,1H3/t18-,20-,21+,31+/m1/s1
• InChIKey: GIICSCYRXDLMBF-JTAFRHNGSA-N
• XLogP: 3.92
• TPSA: 131.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.68
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-5-ethyl-6-fluoronaphthalen-2-amine?

The IUPAC name of 4-[3-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-5-ethyl-6-fluoronaphthalen-2-amine (CID 176714327) is 4-[3-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-5-ethyl-6-fluoronaphthalen-2-amine.

What is the SMILES notation for 4-[3-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-5-ethyl-6-fluoronaphthalen-2-amine?

The canonical SMILES for 4-[3-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-5-ethyl-6-fluoronaphthalen-2-amine is CCc1c(F)ccc2cc(N)cc(-c3nc(-c4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N5C[C@H]6CC[C@@H](C5)N6)n4)no3)c12.

What is the InChIKey of 4-[3-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-5-ethyl-6-fluoronaphthalen-2-amine?

The InChIKey is GIICSCYRXDLMBF-JTAFRHNGSA-N. The full InChI is InChI=1S/C31H35F2N9O2/c1-2-22-24(33)7-4-17-10-19(34)11-23(25(17)22)28-36-27(40-44-28)26-37-29(41-14-20-5-6-21(15-41)35-20)39-30(38-26)43-16-31-8-3-9-42(31)13-18(32)12-31/h4,7,10-11,18,20-21,35H,2-3,5-6,8-9,12-16,34H2,1H3/t18-,20-,21+,31+/m1/s1.

What are the key properties of 4-[3-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-5-ethyl-6-fluoronaphthalen-2-amine?

4-[3-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-5-ethyl-6-fluoronaphthalen-2-amine has a molecular weight of 603.68 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-5-ethyl-6-fluoronaphthalen-2-amine is sourced from PubChem (CID 176714327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).