[4-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-yl] trifluoromethanesulfonate

C35H35F7N4O5S — CID 169153698

About [4-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-yl] trifluoromethanesulfonate

[4-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 169153698) has the molecular formula C35H35F7N4O5S and a molecular weight of 756.74 g/mol. Its IUPAC name is [4-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [4-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-yl] trifluoromethanesulfonate
• PubChem CID: 169153698
• Molecular Formula: C35H35F7N4O5S
• Molecular Weight: 756.74 g/mol
• Exact Mass: 756.22
• IUPAC Name: [4-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-yl] trifluoromethanesulfonate
• SMILES: CCc1c(F)ccc2cc(OS(=O)(=O)C(F)(F)F)cc(-c3c(F)cc4c(N5CCC[C@@](C)(O)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C35H35F7N4O5S/c1-3-22-25(37)7-6-19-12-21(51-52(48,49)35(40,41)42)13-23(27(19)22)28-26(38)14-24-30(29(28)39)43-32(44-31(24)45-10-4-8-33(2,47)17-45)50-18-34-9-5-11-46(34)16-20(36)15-34/h6-7,12-14,20,47H,3-5,8-11,15-18H2,1-2H3/t20-,33-,34+/m1/s1
• InChIKey: HOWJZIYONOWDEU-CDOBKEASSA-N
• XLogP: 6.96
• TPSA: 105.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.74
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-yl] trifluoromethanesulfonate?

The IUPAC name of [4-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-yl] trifluoromethanesulfonate (CID 169153698) is [4-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-yl] trifluoromethanesulfonate.

What is the SMILES notation for [4-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-yl] trifluoromethanesulfonate?

The canonical SMILES for [4-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-yl] trifluoromethanesulfonate is CCc1c(F)ccc2cc(OS(=O)(=O)C(F)(F)F)cc(-c3c(F)cc4c(N5CCC[C@@](C)(O)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of [4-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-yl] trifluoromethanesulfonate?

The InChIKey is HOWJZIYONOWDEU-CDOBKEASSA-N. The full InChI is InChI=1S/C35H35F7N4O5S/c1-3-22-25(37)7-6-19-12-21(51-52(48,49)35(40,41)42)13-23(27(19)22)28-26(38)14-24-30(29(28)39)43-32(44-31(24)45-10-4-8-33(2,47)17-45)50-18-34-9-5-11-46(34)16-20(36)15-34/h6-7,12-14,20,47H,3-5,8-11,15-18H2,1-2H3/t20-,33-,34+/m1/s1.

What are the key properties of [4-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-yl] trifluoromethanesulfonate?

[4-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 756.74 g/mol, XLogP of 6.96, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 169153698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).