5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[(1R,5S)-1-(methoxymethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

C36H35F3N6O3 — CID 169184161

About 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[(1R,5S)-1-(methoxymethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[(1R,5S)-1-(methoxymethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 169184161) has the molecular formula C36H35F3N6O3 and a molecular weight of 656.71 g/mol. Its IUPAC name is 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[(1R,5S)-1-(methoxymethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[(1R,5S)-1-(methoxymethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• PubChem CID: 169184161
• Molecular Formula: C36H35F3N6O3
• Molecular Weight: 656.71 g/mol
• Exact Mass: 656.27
• IUPAC Name: 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[(1R,5S)-1-(methoxymethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5C[C@@H]6CC[C@](COC)(C5)N6)nc(OCC56CCCN5C/C(=C\F)C6)nc4c3F)c12
• InChI: InChI=1S/C36H35F3N6O3/c1-3-25-28(38)6-5-22-11-24(46)12-26(29(22)25)31-30(39)32-27(15-40-31)33(44-17-23-7-9-35(18-44,43-23)19-47-2)42-34(41-32)48-20-36-8-4-10-45(36)16-21(13-36)14-37/h1,5-6,11-12,14-15,23,43,46H,4,7-10,13,16-20H2,2H3/b21-14-/t23-,35+,36?/m0/s1
• InChIKey: ITVASOVSKKTLNB-HSFKAMDXSA-N
• XLogP: 5.24
• TPSA: 95.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.71
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[(1R,5S)-1-(methoxymethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The IUPAC name of 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[(1R,5S)-1-(methoxymethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (CID 169184161) is 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[(1R,5S)-1-(methoxymethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

What is the SMILES notation for 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[(1R,5S)-1-(methoxymethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The canonical SMILES for 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[(1R,5S)-1-(methoxymethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5C[C@@H]6CC[C@](COC)(C5)N6)nc(OCC56CCCN5C/C(=C\F)C6)nc4c3F)c12.

What is the InChIKey of 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[(1R,5S)-1-(methoxymethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The InChIKey is ITVASOVSKKTLNB-HSFKAMDXSA-N. The full InChI is InChI=1S/C36H35F3N6O3/c1-3-25-28(38)6-5-22-11-24(46)12-26(29(22)25)31-30(39)32-27(15-40-31)33(44-17-23-7-9-35(18-44,43-23)19-47-2)42-34(41-32)48-20-36-8-4-10-45(36)16-21(13-36)14-37/h1,5-6,11-12,14-15,23,43,46H,4,7-10,13,16-20H2,2H3/b21-14-/t23-,35+,36?/m0/s1.

What are the key properties of 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[(1R,5S)-1-(methoxymethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[(1R,5S)-1-(methoxymethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol has a molecular weight of 656.71 g/mol, XLogP of 5.24, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[(1R,5S)-1-(methoxymethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 169184161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).