5-ethynyl-6-fluoro-4-[4-fluoro-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2,7-naphthyridin-3-yl]naphthalen-2-ol

C34H31F3N4O3 — CID 169184575

About 5-ethynyl-6-fluoro-4-[4-fluoro-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2,7-naphthyridin-3-yl]naphthalen-2-ol

5-ethynyl-6-fluoro-4-[4-fluoro-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2,7-naphthyridin-3-yl]naphthalen-2-ol (PubChem CID 169184575) has the molecular formula C34H31F3N4O3 and a molecular weight of 600.64 g/mol. Its IUPAC name is 5-ethynyl-6-fluoro-4-[4-fluoro-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2,7-naphthyridin-3-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 5-ethynyl-6-fluoro-4-[4-fluoro-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2,7-naphthyridin-3-yl]naphthalen-2-ol
• PubChem CID: 169184575
• Molecular Formula: C34H31F3N4O3
• Molecular Weight: 600.64 g/mol
• Exact Mass: 600.23
• IUPAC Name: 5-ethynyl-6-fluoro-4-[4-fluoro-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2,7-naphthyridin-3-yl]naphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)O6)nc(OC[C@@]56CCCN5C[C@H](F)C6)cc4c3F)c12
• InChI: InChI=1S/C34H31F3N4O3/c1-2-24-28(36)7-4-19-10-21(42)11-26(30(19)24)32-31(37)25-12-29(43-18-34-8-3-9-41(34)15-20(35)13-34)39-33(27(25)14-38-32)40-16-22-5-6-23(17-40)44-22/h1,4,7,10-12,14,20,22-23,42H,3,5-6,8-9,13,15-18H2/t20-,22?,23?,34+/m1/s1
• InChIKey: WMKIXIVNVPOISH-KKFWLXDJSA-N
• XLogP: 5.74
• TPSA: 70.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.64
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[4-fluoro-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2,7-naphthyridin-3-yl]naphthalen-2-ol?

The IUPAC name of 5-ethynyl-6-fluoro-4-[4-fluoro-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2,7-naphthyridin-3-yl]naphthalen-2-ol (CID 169184575) is 5-ethynyl-6-fluoro-4-[4-fluoro-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2,7-naphthyridin-3-yl]naphthalen-2-ol.

What is the SMILES notation for 5-ethynyl-6-fluoro-4-[4-fluoro-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2,7-naphthyridin-3-yl]naphthalen-2-ol?

The canonical SMILES for 5-ethynyl-6-fluoro-4-[4-fluoro-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2,7-naphthyridin-3-yl]naphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)O6)nc(OC[C@@]56CCCN5C[C@H](F)C6)cc4c3F)c12.

What is the InChIKey of 5-ethynyl-6-fluoro-4-[4-fluoro-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2,7-naphthyridin-3-yl]naphthalen-2-ol?

The InChIKey is WMKIXIVNVPOISH-KKFWLXDJSA-N. The full InChI is InChI=1S/C34H31F3N4O3/c1-2-24-28(36)7-4-19-10-21(42)11-26(30(19)24)32-31(37)25-12-29(43-18-34-8-3-9-41(34)15-20(35)13-34)39-33(27(25)14-38-32)40-16-22-5-6-23(17-40)44-22/h1,4,7,10-12,14,20,22-23,42H,3,5-6,8-9,13,15-18H2/t20-,22?,23?,34+/m1/s1.

What are the key properties of 5-ethynyl-6-fluoro-4-[4-fluoro-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2,7-naphthyridin-3-yl]naphthalen-2-ol?

5-ethynyl-6-fluoro-4-[4-fluoro-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2,7-naphthyridin-3-yl]naphthalen-2-ol has a molecular weight of 600.64 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethynyl-6-fluoro-4-[4-fluoro-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2,7-naphthyridin-3-yl]naphthalen-2-ol is sourced from PubChem (CID 169184575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).