1-[3-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[1-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethenoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone

C36H31F5N6O3 — CID 170583516

About 1-[3-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[1-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethenoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone

1-[3-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[1-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethenoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone (PubChem CID 170583516) has the molecular formula C36H31F5N6O3 and a molecular weight of 690.67 g/mol. Its IUPAC name is 1-[3-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[1-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethenoxy]pyrido[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-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[1-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethenoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone
• PubChem CID: 170583516
• Molecular Formula: C36H31F5N6O3
• Molecular Weight: 690.67 g/mol
• Exact Mass: 690.24
• IUPAC Name: 1-[3-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[1-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethenoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone
• SMILES: C#Cc1cccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6C(=O)C(F)(F)F)nc(OC(=C)[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C36H31F5N6O3/c1-3-20-6-4-7-21-12-25(48)13-26(28(20)21)30-29(38)31-27(15-42-30)32(45-17-23-8-9-24(18-45)47(23)33(49)36(39,40)41)44-34(43-31)50-19(2)35-10-5-11-46(35)16-22(37)14-35/h1,4,6-7,12-13,15,22-24,48H,2,5,8-11,14,16-18H2/t22-,23?,24?,35+/m1/s1
• InChIKey: UUGBUOGIUYIQEZ-YNKKAHDNSA-N
• XLogP: 5.88
• TPSA: 94.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.67
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[1-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethenoxy]pyrido[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-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[1-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethenoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone (CID 170583516) is 1-[3-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[1-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethenoxy]pyrido[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-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[1-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethenoxy]pyrido[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-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[1-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethenoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone is C#Cc1cccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6C(=O)C(F)(F)F)nc(OC(=C)[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

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

The InChIKey is UUGBUOGIUYIQEZ-YNKKAHDNSA-N. The full InChI is InChI=1S/C36H31F5N6O3/c1-3-20-6-4-7-21-12-25(48)13-26(28(20)21)30-29(38)31-27(15-42-30)32(45-17-23-8-9-24(18-45)47(23)33(49)36(39,40)41)44-34(43-31)50-19(2)35-10-5-11-46(35)16-22(37)14-35/h1,4,6-7,12-13,15,22-24,48H,2,5,8-11,14,16-18H2/t22-,23?,24?,35+/m1/s1.

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

1-[3-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[1-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethenoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone has a molecular weight of 690.67 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[1-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethenoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 170583516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).