1-(8-azabicyclo[3.2.1]octan-3-yl)-6-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-3-[[(2S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile

C36H37F2N5O2 — CID 176630898

About 1-(8-azabicyclo[3.2.1]octan-3-yl)-6-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-3-[[(2S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile

1-(8-azabicyclo[3.2.1]octan-3-yl)-6-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-3-[[(2S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile (PubChem CID 176630898) has the molecular formula C36H37F2N5O2 and a molecular weight of 609.72 g/mol. Its IUPAC name is 1-(8-azabicyclo[3.2.1]octan-3-yl)-6-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-3-[[(2S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile.

Molecular Properties

• Compound Name: 1-(8-azabicyclo[3.2.1]octan-3-yl)-6-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-3-[[(2S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile
• PubChem CID: 176630898
• Molecular Formula: C36H37F2N5O2
• Molecular Weight: 609.72 g/mol
• Exact Mass: 609.29
• IUPAC Name: 1-(8-azabicyclo[3.2.1]octan-3-yl)-6-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-3-[[(2S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile
• SMILES: C#Cc1c(F)ccc2cc(O)cc(N3CCc4c(C5CC6CCC(C5)N6)nc(OCC56CCCN5C[C@@H](F)C6)c(C#N)c4C3)c12
• InChI: InChI=1S/C36H37F2N5O2/c1-2-27-31(38)7-4-21-14-26(44)15-32(33(21)27)42-11-8-28-30(19-42)29(17-39)35(41-34(28)22-12-24-5-6-25(13-22)40-24)45-20-36-9-3-10-43(36)18-23(37)16-36/h1,4,7,14-15,22-25,40,44H,3,5-6,8-13,16,18-20H2/t22?,23-,24?,25?,36?/m0/s1
• InChIKey: GQMIZPXUPSCPNI-ZWLJAGHNSA-N
• XLogP: 5.45
• TPSA: 84.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.72
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
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 1-(8-azabicyclo[3.2.1]octan-3-yl)-6-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-3-[[(2S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile?

The IUPAC name of 1-(8-azabicyclo[3.2.1]octan-3-yl)-6-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-3-[[(2S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile (CID 176630898) is 1-(8-azabicyclo[3.2.1]octan-3-yl)-6-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-3-[[(2S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile.

What is the SMILES notation for 1-(8-azabicyclo[3.2.1]octan-3-yl)-6-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-3-[[(2S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile?

The canonical SMILES for 1-(8-azabicyclo[3.2.1]octan-3-yl)-6-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-3-[[(2S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile is C#Cc1c(F)ccc2cc(O)cc(N3CCc4c(C5CC6CCC(C5)N6)nc(OCC56CCCN5C[C@@H](F)C6)c(C#N)c4C3)c12.

What is the InChIKey of 1-(8-azabicyclo[3.2.1]octan-3-yl)-6-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-3-[[(2S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile?

The InChIKey is GQMIZPXUPSCPNI-ZWLJAGHNSA-N. The full InChI is InChI=1S/C36H37F2N5O2/c1-2-27-31(38)7-4-21-14-26(44)15-32(33(21)27)42-11-8-28-30(19-42)29(17-39)35(41-34(28)22-12-24-5-6-25(13-22)40-24)45-20-36-9-3-10-43(36)18-23(37)16-36/h1,4,7,14-15,22-25,40,44H,3,5-6,8-13,16,18-20H2/t22?,23-,24?,25?,36?/m0/s1.

What are the key properties of 1-(8-azabicyclo[3.2.1]octan-3-yl)-6-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-3-[[(2S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile?

1-(8-azabicyclo[3.2.1]octan-3-yl)-6-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-3-[[(2S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile has a molecular weight of 609.72 g/mol, XLogP of 5.45, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(8-azabicyclo[3.2.1]octan-3-yl)-6-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-3-[[(2S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile is sourced from PubChem (CID 176630898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).