1-[3-[7-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone

C36H33F6N7O3 — CID 170583509

About 1-[3-[7-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone

1-[3-[7-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone (PubChem CID 170583509) has the molecular formula C36H33F6N7O3 and a molecular weight of 725.69 g/mol. Its IUPAC name is 1-[3-[7-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone.

Molecular Properties

• Compound Name: 1-[3-[7-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone
• PubChem CID: 170583509
• Molecular Formula: C36H33F6N7O3
• Molecular Weight: 725.69 g/mol
• Exact Mass: 725.25
• IUPAC Name: 1-[3-[7-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone
• SMILES: C#Cc1c(F)ccc2cc(N)cc(-c3nc(OC)c4c(N5CC6CCC(C5)N6C(=O)C(F)(F)F)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C36H33F6N7O3/c1-3-23-25(38)8-5-18-11-20(43)12-24(26(18)23)29-28(39)30-27(32(44-29)51-2)31(47-15-21-6-7-22(16-47)49(21)33(50)36(40,41)42)46-34(45-30)52-17-35-9-4-10-48(35)14-19(37)13-35/h1,5,8,11-12,19,21-22H,4,6-7,9-10,13-17,43H2,2H3/t19-,21?,22?,35+/m1/s1
• InChIKey: IDOGSQRNSAYOCA-LREIQJGESA-N
• XLogP: 5.39
• TPSA: 109.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.69
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone?

The IUPAC name of 1-[3-[7-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone (CID 170583509) is 1-[3-[7-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone.

What is the SMILES notation for 1-[3-[7-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone?

The canonical SMILES for 1-[3-[7-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone is C#Cc1c(F)ccc2cc(N)cc(-c3nc(OC)c4c(N5CC6CCC(C5)N6C(=O)C(F)(F)F)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of 1-[3-[7-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone?

The InChIKey is IDOGSQRNSAYOCA-LREIQJGESA-N. The full InChI is InChI=1S/C36H33F6N7O3/c1-3-23-25(38)8-5-18-11-20(43)12-24(26(18)23)29-28(39)30-27(32(44-29)51-2)31(47-15-21-6-7-22(16-47)49(21)33(50)36(40,41)42)46-34(45-30)52-17-35-9-4-10-48(35)14-19(37)13-35/h1,5,8,11-12,19,21-22H,4,6-7,9-10,13-17,43H2,2H3/t19-,21?,22?,35+/m1/s1.

What are the key properties of 1-[3-[7-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone?

1-[3-[7-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone has a molecular weight of 725.69 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[7-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 170583509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).