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

C45H42F3N9O4 — CID 167503105

IUPAC3-[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
SMILESCC1(C)CC(Oc2ccc3c(n2)OCc2cc(-c4cn[nH]c4)c(F)cc2-3)CC(C)(CC23CC4(Oc5ccc6c(n5)OCc5cc(-n7nccn7)ccc5-6)CC(CC2(F)F)N43)N1
InChIInChI=1S/C45H42F3N9O4/c1-41(2)17-30(60-37-8-6-33-34-14-36(46)35(27-19-49-50-20-27)13-26(34)22-59-40(33)53-37)18-42(3,55-41)23-43-24-44(15-29(56(43)44)16-45(43,47)48)61-38-9-7-32-31-5-4-28(57-51-10-11-52-57)12-25(31)21-58-39(32)54-38/h4-14,19-20,29-30,55H,15-18,21-24H2,1-3H3,(H,49,50)
InChIKeyKTPJAISLVGOFMN-UHFFFAOYSA-N
MW829.88 g/mol
LogP7.79
Rot. Bonds8

About 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

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 (PubChem CID 167503105) has the molecular formula C45H42F3N9O4 and a molecular weight of 829.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID167503105
Molecular FormulaC45H42F3N9O4
Molecular Weight829.88 g/mol
Exact Mass829.33
IUPAC Name3-[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
SMILESCC1(C)CC(Oc2ccc3c(n2)OCc2cc(-c4cn[nH]c4)c(F)cc2-3)CC(C)(CC23CC4(Oc5ccc6c(n5)OCc5cc(-n7nccn7)ccc5-6)CC(CC2(F)F)N43)N1
InChIInChI=1S/C45H42F3N9O4/c1-41(2)17-30(60-37-8-6-33-34-14-36(46)35(27-19-49-50-20-27)13-26(34)22-59-40(33)53-37)18-42(3,55-41)23-43-24-44(15-29(56(43)44)16-45(43,47)48)61-38-9-7-32-31-5-4-28(57-51-10-11-52-57)12-25(31)21-58-39(32)54-38/h4-14,19-20,29-30,55H,15-18,21-24H2,1-3H3,(H,49,50)
InChIKeyKTPJAISLVGOFMN-UHFFFAOYSA-N
XLogP7.79
TPSA137.36 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500829.88
LogP ≤ 57.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
3-[(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 167503299
3-[[(1S,3R,5S)-1-[[(3R)-3-[[8-(3-fluoropyrazol-1-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]-8-azabicyclo[3.2.1]octan-2-yl]methyl]-5-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridine
CID 167503315
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
3-[[(1S,3R,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 172537147

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)CC(Oc2ccc3c(n2)OCc2cc(-c4cn[nH]c4)c(F)cc2-3)CC(C)(CC23CC4(Oc5ccc6c(n5)OCc5cc(-n7nccn7)ccc5-6)CC(CC2(F)F)N43)N1.
What is the InChIKey of 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?
The InChIKey is KTPJAISLVGOFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H42F3N9O4/c1-41(2)17-30(60-37-8-6-33-34-14-36(46)35(27-19-49-50-20-27)13-26(34)22-59-40(33)53-37)18-42(3,55-41)23-43-24-44(15-29(56(43)44)16-45(43,47)48)61-38-9-7-32-31-5-4-28(57-51-10-11-52-57)12-25(31)21-58-39(32)54-38/h4-14,19-20,29-30,55H,15-18,21-24H2,1-3H3,(H,49,50).
What are the key properties of 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?
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 has a molecular weight of 829.88 g/mol, XLogP of 7.79, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167503105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).