3-[[(1S,3S,5R)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]-9-fluoro-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridine

C22H19F3N4O2 — CID 167503398

IUPAC3-[[(1S,3S,5R)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]-9-fluoro-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridine
SMILESFc1cc2c(cc1-c1cn[nH]c1)COc1nc(O[C@H]3C[C@H]4CC(F)(F)[C@@H](C3)N4)ccc1-2
InChIInChI=1S/C22H19F3N4O2/c23-18-6-16-11(3-17(18)12-8-26-27-9-12)10-30-21-15(16)1-2-20(29-21)31-14-4-13-7-22(24,25)19(5-14)28-13/h1-3,6,8-9,13-14,19,28H,4-5,7,10H2,(H,26,27)/t13-,14-,19+/m0/s1
InChIKeyHZBDTGICBJMSBW-CKFHNAJUSA-N
MW428.41 g/mol
LogP4.08
Rot. Bonds3

About 3-[[(1S,3S,5R)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]-9-fluoro-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridine

3-[[(1S,3S,5R)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]-9-fluoro-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridine (PubChem CID 167503398) has the molecular formula C22H19F3N4O2 and a molecular weight of 428.41 g/mol. Its IUPAC name is 3-[[(1S,3S,5R)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]-9-fluoro-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridine.

Molecular Properties

Compound Name3-[[(1S,3S,5R)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]-9-fluoro-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridine
PubChem CID167503398
Molecular FormulaC22H19F3N4O2
Molecular Weight428.41 g/mol
Exact Mass428.15
IUPAC Name3-[[(1S,3S,5R)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]-9-fluoro-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridine
SMILESFc1cc2c(cc1-c1cn[nH]c1)COc1nc(O[C@H]3C[C@H]4CC(F)(F)[C@@H](C3)N4)ccc1-2
InChIInChI=1S/C22H19F3N4O2/c23-18-6-16-11(3-17(18)12-8-26-27-9-12)10-30-21-15(16)1-2-20(29-21)31-14-4-13-7-22(24,25)19(5-14)28-13/h1-3,6,8-9,13-14,19,28H,4-5,7,10H2,(H,26,27)/t13-,14-,19+/m0/s1
InChIKeyHZBDTGICBJMSBW-CKFHNAJUSA-N
XLogP4.08
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.41
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[(1S,3S,5R)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]-9-fluoro-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridine with MolForge

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Related Compounds

1-(4-fluorophenyl)-N-[(4-isoquinolin-6-yloxycyclohexyl)methyl]-1-(1H-pyrazol-4-yl)methanamine
CID 67128249
2-[[5-[(1S,3R)-6-(1-ethylpyrazol-4-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-2-pyridinyl]oxy]ethanamine
CID 150872258
3-fluoro-8-[1-(oxan-2-yl)pyrazol-4-yl]-6H-isochromeno[3,4-b]pyridine
CID 166173759
(3S)-6,6-difluoro-3-[6-[4-fluoro-6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyridazin-3-yl]oxy-8-methyl-8-azabicyclo[3.2.1]octane
CID 167502784
3-[6-[6-ethoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyridazin-3-yl]oxy-6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octane
CID 167502883
9-fluoro-N-methyl-8-(1H-pyrazol-4-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-amine
CID 167502907
3-[(6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl)oxy]-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridine
CID 167502968
5-[3-[(6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl)oxy]-6H-isochromeno[3,4-b]pyridin-8-yl]-2-methylpyridazin-3-one
CID 167502974
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
3-[(6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridine
CID 167503091
3-[2-[[7,7-difluoro-3-[[8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]-8-azatricyclo[3.2.1.03,8]octan-1-yl]methyl]-2,6,6-trimethylpiperidin-4-yl]oxy-9-fluoro-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridine
CID 167503105
3-(8-azabicyclo[3.2.1]octan-3-yloxy)-9-fluoro-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridine
CID 167503132

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,3S,5R)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]-9-fluoro-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridine?
The IUPAC name of 3-[[(1S,3S,5R)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]-9-fluoro-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridine (CID 167503398) is 3-[[(1S,3S,5R)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]-9-fluoro-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridine.
What is the SMILES notation for 3-[[(1S,3S,5R)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]-9-fluoro-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridine?
The canonical SMILES for 3-[[(1S,3S,5R)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]-9-fluoro-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridine is Fc1cc2c(cc1-c1cn[nH]c1)COc1nc(O[C@H]3C[C@H]4CC(F)(F)[C@@H](C3)N4)ccc1-2.
What is the InChIKey of 3-[[(1S,3S,5R)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]-9-fluoro-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridine?
The InChIKey is HZBDTGICBJMSBW-CKFHNAJUSA-N. The full InChI is InChI=1S/C22H19F3N4O2/c23-18-6-16-11(3-17(18)12-8-26-27-9-12)10-30-21-15(16)1-2-20(29-21)31-14-4-13-7-22(24,25)19(5-14)28-13/h1-3,6,8-9,13-14,19,28H,4-5,7,10H2,(H,26,27)/t13-,14-,19+/m0/s1.
What are the key properties of 3-[[(1S,3S,5R)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]-9-fluoro-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridine?
3-[[(1S,3S,5R)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]-9-fluoro-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridine has a molecular weight of 428.41 g/mol, XLogP of 4.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,3S,5R)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]-9-fluoro-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridine is sourced from PubChem (CID 167503398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).