[9-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-oxa-2,9-diazaspiro[3.6]decan-2-yl]-(1,2,4-triazol-1-yl)methanone

C37H34F3N9O4 — CID 171773162

About [9-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-oxa-2,9-diazaspiro[3.6]decan-2-yl]-(1,2,4-triazol-1-yl)methanone

[9-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-oxa-2,9-diazaspiro[3.6]decan-2-yl]-(1,2,4-triazol-1-yl)methanone (PubChem CID 171773162) has the molecular formula C37H34F3N9O4 and a molecular weight of 725.73 g/mol. Its IUPAC name is [9-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-oxa-2,9-diazaspiro[3.6]decan-2-yl]-(1,2,4-triazol-1-yl)methanone.

Molecular Properties

• Compound Name: [9-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-oxa-2,9-diazaspiro[3.6]decan-2-yl]-(1,2,4-triazol-1-yl)methanone
• PubChem CID: 171773162
• Molecular Formula: C37H34F3N9O4
• Molecular Weight: 725.73 g/mol
• Exact Mass: 725.27
• IUPAC Name: [9-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-oxa-2,9-diazaspiro[3.6]decan-2-yl]-(1,2,4-triazol-1-yl)methanone
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCOCC6(CN(C(=O)n7cncn7)C6)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C37H34F3N9O4/c1-2-25-28(39)5-4-22-10-24(50)11-26(29(22)25)31-30(40)32-27(13-42-31)33(45-34(44-32)53-19-37-6-3-7-48(37)14-23(38)12-37)46-8-9-52-18-36(15-46)16-47(17-36)35(51)49-21-41-20-43-49/h1,4-5,10-11,13,20-21,23,50H,3,6-9,12,14-19H2/t23-,37+/m1/s1
• InChIKey: HYSVSOCUBJBGFL-FPHJQGEJSA-N
• XLogP: 4.16
• TPSA: 134.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.73
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [9-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-oxa-2,9-diazaspiro[3.6]decan-2-yl]-(1,2,4-triazol-1-yl)methanone?

The IUPAC name of [9-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-oxa-2,9-diazaspiro[3.6]decan-2-yl]-(1,2,4-triazol-1-yl)methanone (CID 171773162) is [9-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-oxa-2,9-diazaspiro[3.6]decan-2-yl]-(1,2,4-triazol-1-yl)methanone.

What is the SMILES notation for [9-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-oxa-2,9-diazaspiro[3.6]decan-2-yl]-(1,2,4-triazol-1-yl)methanone?

The canonical SMILES for [9-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-oxa-2,9-diazaspiro[3.6]decan-2-yl]-(1,2,4-triazol-1-yl)methanone is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCOCC6(CN(C(=O)n7cncn7)C6)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of [9-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-oxa-2,9-diazaspiro[3.6]decan-2-yl]-(1,2,4-triazol-1-yl)methanone?

The InChIKey is HYSVSOCUBJBGFL-FPHJQGEJSA-N. The full InChI is InChI=1S/C37H34F3N9O4/c1-2-25-28(39)5-4-22-10-24(50)11-26(29(22)25)31-30(40)32-27(13-42-31)33(45-34(44-32)53-19-37-6-3-7-48(37)14-23(38)12-37)46-8-9-52-18-36(15-46)16-47(17-36)35(51)49-21-41-20-43-49/h1,4-5,10-11,13,20-21,23,50H,3,6-9,12,14-19H2/t23-,37+/m1/s1.

What are the key properties of [9-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-oxa-2,9-diazaspiro[3.6]decan-2-yl]-(1,2,4-triazol-1-yl)methanone?

[9-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-oxa-2,9-diazaspiro[3.6]decan-2-yl]-(1,2,4-triazol-1-yl)methanone has a molecular weight of 725.73 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-oxa-2,9-diazaspiro[3.6]decan-2-yl]-(1,2,4-triazol-1-yl)methanone is sourced from PubChem (CID 171773162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).