5-[3-[[(3R)-7,7-difluoro-2-[[(1R,3R)-3-[[9-fluoro-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]-1-bicyclo[5.1.0]octanyl]amino]-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-6H-isochromeno[3,4-b]pyridin-8-yl]-2-methylpyridazin-3-one

C48H45F3N8O5 — CID 167503005

About 5-[3-[[(3R)-7,7-difluoro-2-[[(1R,3R)-3-[[9-fluoro-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]-1-bicyclo[5.1.0]octanyl]amino]-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-6H-isochromeno[3,4-b]pyridin-8-yl]-2-methylpyridazin-3-one

5-[3-[[(3R)-7,7-difluoro-2-[[(1R,3R)-3-[[9-fluoro-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]-1-bicyclo[5.1.0]octanyl]amino]-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-6H-isochromeno[3,4-b]pyridin-8-yl]-2-methylpyridazin-3-one (PubChem CID 167503005) has the molecular formula C48H45F3N8O5 and a molecular weight of 870.93 g/mol. Its IUPAC name is 5-[3-[[(3R)-7,7-difluoro-2-[[(1R,3R)-3-[[9-fluoro-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]-1-bicyclo[5.1.0]octanyl]amino]-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-6H-isochromeno[3,4-b]pyridin-8-yl]-2-methylpyridazin-3-one.

Molecular Properties

• Compound Name: 5-[3-[[(3R)-7,7-difluoro-2-[[(1R,3R)-3-[[9-fluoro-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]-1-bicyclo[5.1.0]octanyl]amino]-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-6H-isochromeno[3,4-b]pyridin-8-yl]-2-methylpyridazin-3-one
• PubChem CID: 167503005
• Molecular Formula: C48H45F3N8O5
• Molecular Weight: 870.93 g/mol
• Exact Mass: 870.35
• IUPAC Name: 5-[3-[[(3R)-7,7-difluoro-2-[[(1R,3R)-3-[[9-fluoro-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]-1-bicyclo[5.1.0]octanyl]amino]-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-6H-isochromeno[3,4-b]pyridin-8-yl]-2-methylpyridazin-3-one
• SMILES: CN1C2C[C@@H](Oc3ccc4c(n3)OCc3cc(-c5cnn(C)c(=O)c5)ccc3-4)C(N[C@@]34CC3CCC[C@@H](Oc3ccc5c(n3)OCc3cc(-c6cn[nH]c6)c(F)cc3-5)C4)C1C(F)(F)C2
• InChI: InChI=1S/C48H45F3N8O5/c1-58-31-15-39(64-41-11-8-34-33-7-6-25(12-27(33)23-61-45(34)56-41)26-14-42(60)59(2)54-22-26)43(44(58)48(50,51)18-31)57-47-17-30(47)4-3-5-32(19-47)63-40-10-9-35-36-16-38(49)37(29-20-52-53-21-29)13-28(36)24-62-46(35)55-40/h6-14,16,20-22,30-32,39,43-44,57H,3-5,15,17-19,23-24H2,1-2H3,(H,52,53)/t30?,31?,32-,39-,43?,44?,47-/m1/s1
• InChIKey: LQBLEFDDGDHYHY-DACIOWDNSA-N
• XLogP: 7.48
• TPSA: 141.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	870.93
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[(3R)-7,7-difluoro-2-[[(1R,3R)-3-[[9-fluoro-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]-1-bicyclo[5.1.0]octanyl]amino]-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-6H-isochromeno[3,4-b]pyridin-8-yl]-2-methylpyridazin-3-one?

The IUPAC name of 5-[3-[[(3R)-7,7-difluoro-2-[[(1R,3R)-3-[[9-fluoro-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]-1-bicyclo[5.1.0]octanyl]amino]-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-6H-isochromeno[3,4-b]pyridin-8-yl]-2-methylpyridazin-3-one (CID 167503005) is 5-[3-[[(3R)-7,7-difluoro-2-[[(1R,3R)-3-[[9-fluoro-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]-1-bicyclo[5.1.0]octanyl]amino]-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-6H-isochromeno[3,4-b]pyridin-8-yl]-2-methylpyridazin-3-one.

What is the SMILES notation for 5-[3-[[(3R)-7,7-difluoro-2-[[(1R,3R)-3-[[9-fluoro-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]-1-bicyclo[5.1.0]octanyl]amino]-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-6H-isochromeno[3,4-b]pyridin-8-yl]-2-methylpyridazin-3-one?

The canonical SMILES for 5-[3-[[(3R)-7,7-difluoro-2-[[(1R,3R)-3-[[9-fluoro-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]-1-bicyclo[5.1.0]octanyl]amino]-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-6H-isochromeno[3,4-b]pyridin-8-yl]-2-methylpyridazin-3-one is CN1C2C[C@@H](Oc3ccc4c(n3)OCc3cc(-c5cnn(C)c(=O)c5)ccc3-4)C(N[C@@]34CC3CCC[C@@H](Oc3ccc5c(n3)OCc3cc(-c6cn[nH]c6)c(F)cc3-5)C4)C1C(F)(F)C2.

What is the InChIKey of 5-[3-[[(3R)-7,7-difluoro-2-[[(1R,3R)-3-[[9-fluoro-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]-1-bicyclo[5.1.0]octanyl]amino]-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-6H-isochromeno[3,4-b]pyridin-8-yl]-2-methylpyridazin-3-one?

The InChIKey is LQBLEFDDGDHYHY-DACIOWDNSA-N. The full InChI is InChI=1S/C48H45F3N8O5/c1-58-31-15-39(64-41-11-8-34-33-7-6-25(12-27(33)23-61-45(34)56-41)26-14-42(60)59(2)54-22-26)43(44(58)48(50,51)18-31)57-47-17-30(47)4-3-5-32(19-47)63-40-10-9-35-36-16-38(49)37(29-20-52-53-21-29)13-28(36)24-62-46(35)55-40/h6-14,16,20-22,30-32,39,43-44,57H,3-5,15,17-19,23-24H2,1-2H3,(H,52,53)/t30?,31?,32-,39-,43?,44?,47-/m1/s1.

What are the key properties of 5-[3-[[(3R)-7,7-difluoro-2-[[(1R,3R)-3-[[9-fluoro-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]-1-bicyclo[5.1.0]octanyl]amino]-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-6H-isochromeno[3,4-b]pyridin-8-yl]-2-methylpyridazin-3-one?

5-[3-[[(3R)-7,7-difluoro-2-[[(1R,3R)-3-[[9-fluoro-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]-1-bicyclo[5.1.0]octanyl]amino]-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-6H-isochromeno[3,4-b]pyridin-8-yl]-2-methylpyridazin-3-one has a molecular weight of 870.93 g/mol, XLogP of 7.48, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[[(3R)-7,7-difluoro-2-[[(1R,3R)-3-[[9-fluoro-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]-1-bicyclo[5.1.0]octanyl]amino]-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-6H-isochromeno[3,4-b]pyridin-8-yl]-2-methylpyridazin-3-one is sourced from PubChem (CID 167503005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).