N-[[(1S,3S,5R)-6,6-difluoro-3-[[9-fluoro-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]-8-azabicyclo[3.2.1]octan-1-yl]methyl]-9-fluoro-8-(6-methoxypyridazin-4-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-amine

C49H49F4N9O4 — CID 167503149

About N-[[(1S,3S,5R)-6,6-difluoro-3-[[9-fluoro-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]-8-azabicyclo[3.2.1]octan-1-yl]methyl]-9-fluoro-8-(6-methoxypyridazin-4-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-amine

N-[[(1S,3S,5R)-6,6-difluoro-3-[[9-fluoro-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]-8-azabicyclo[3.2.1]octan-1-yl]methyl]-9-fluoro-8-(6-methoxypyridazin-4-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-amine (PubChem CID 167503149) has the molecular formula C49H49F4N9O4 and a molecular weight of 903.98 g/mol. Its IUPAC name is N-[[(1S,3S,5R)-6,6-difluoro-3-[[9-fluoro-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]-8-azabicyclo[3.2.1]octan-1-yl]methyl]-9-fluoro-8-(6-methoxypyridazin-4-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-amine.

Molecular Properties

• Compound Name: N-[[(1S,3S,5R)-6,6-difluoro-3-[[9-fluoro-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]-8-azabicyclo[3.2.1]octan-1-yl]methyl]-9-fluoro-8-(6-methoxypyridazin-4-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-amine
• PubChem CID: 167503149
• Molecular Formula: C49H49F4N9O4
• Molecular Weight: 903.98 g/mol
• Exact Mass: 903.38
• IUPAC Name: N-[[(1S,3S,5R)-6,6-difluoro-3-[[9-fluoro-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]-8-azabicyclo[3.2.1]octan-1-yl]methyl]-9-fluoro-8-(6-methoxypyridazin-4-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-amine
• SMILES: COc1cc(-c2cc3c(cc2F)-c2ccc(N(C[C@@]45C[C@@H](Oc6ccc7c(n6)OCc6cc(-c8cn[nH]c8)c(F)cc6-7)C[C@@H](N4)C(F)(F)C5)C4CC(C)(C)NC(C)(C)C4)nc2OC3)cnn1
• InChI: InChI=1S/C49H49F4N9O4/c1-46(2)16-30(17-47(3,4)61-46)62(41-8-6-32-34-14-38(50)36(10-27(34)22-64-44(32)57-41)26-12-43(63-5)60-56-19-26)25-48-18-31(13-40(59-48)49(52,53)24-48)66-42-9-7-33-35-15-39(51)37(29-20-54-55-21-29)11-28(35)23-65-45(33)58-42/h6-12,14-15,19-21,30-31,40,59,61H,13,16-18,22-25H2,1-5H3,(H,54,55)/t31-,40+,48-/m0/s1
• InChIKey: CJIOXNRCBDGDKG-GKCUYGBXSA-N
• XLogP: 8.82
• TPSA: 144.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	903.98
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,3S,5R)-6,6-difluoro-3-[[9-fluoro-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]-8-azabicyclo[3.2.1]octan-1-yl]methyl]-9-fluoro-8-(6-methoxypyridazin-4-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-amine?

The IUPAC name of N-[[(1S,3S,5R)-6,6-difluoro-3-[[9-fluoro-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]-8-azabicyclo[3.2.1]octan-1-yl]methyl]-9-fluoro-8-(6-methoxypyridazin-4-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-amine (CID 167503149) is N-[[(1S,3S,5R)-6,6-difluoro-3-[[9-fluoro-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]-8-azabicyclo[3.2.1]octan-1-yl]methyl]-9-fluoro-8-(6-methoxypyridazin-4-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-amine.

What is the SMILES notation for N-[[(1S,3S,5R)-6,6-difluoro-3-[[9-fluoro-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]-8-azabicyclo[3.2.1]octan-1-yl]methyl]-9-fluoro-8-(6-methoxypyridazin-4-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-amine?

The canonical SMILES for N-[[(1S,3S,5R)-6,6-difluoro-3-[[9-fluoro-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]-8-azabicyclo[3.2.1]octan-1-yl]methyl]-9-fluoro-8-(6-methoxypyridazin-4-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-amine is COc1cc(-c2cc3c(cc2F)-c2ccc(N(C[C@@]45C[C@@H](Oc6ccc7c(n6)OCc6cc(-c8cn[nH]c8)c(F)cc6-7)C[C@@H](N4)C(F)(F)C5)C4CC(C)(C)NC(C)(C)C4)nc2OC3)cnn1.

What is the InChIKey of N-[[(1S,3S,5R)-6,6-difluoro-3-[[9-fluoro-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]-8-azabicyclo[3.2.1]octan-1-yl]methyl]-9-fluoro-8-(6-methoxypyridazin-4-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-amine?

The InChIKey is CJIOXNRCBDGDKG-GKCUYGBXSA-N. The full InChI is InChI=1S/C49H49F4N9O4/c1-46(2)16-30(17-47(3,4)61-46)62(41-8-6-32-34-14-38(50)36(10-27(34)22-64-44(32)57-41)26-12-43(63-5)60-56-19-26)25-48-18-31(13-40(59-48)49(52,53)24-48)66-42-9-7-33-35-15-39(51)37(29-20-54-55-21-29)11-28(35)23-65-45(33)58-42/h6-12,14-15,19-21,30-31,40,59,61H,13,16-18,22-25H2,1-5H3,(H,54,55)/t31-,40+,48-/m0/s1.

What are the key properties of N-[[(1S,3S,5R)-6,6-difluoro-3-[[9-fluoro-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]-8-azabicyclo[3.2.1]octan-1-yl]methyl]-9-fluoro-8-(6-methoxypyridazin-4-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-amine?

N-[[(1S,3S,5R)-6,6-difluoro-3-[[9-fluoro-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]-8-azabicyclo[3.2.1]octan-1-yl]methyl]-9-fluoro-8-(6-methoxypyridazin-4-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-amine has a molecular weight of 903.98 g/mol, XLogP of 8.82, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(1S,3S,5R)-6,6-difluoro-3-[[9-fluoro-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]-8-azabicyclo[3.2.1]octan-1-yl]methyl]-9-fluoro-8-(6-methoxypyridazin-4-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-amine is sourced from PubChem (CID 167503149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).