2,2-difluoro-3-[(6S,8R)-6-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-methoxyphenyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propan-1-ol

C27H33F3N4O3 — CID 138514700

IUPAC2,2-difluoro-3-[(6S,8R)-6-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-methoxyphenyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propan-1-ol
SMILESCOc1cc(OC2CN(CCCF)C2)ccc1[C@@H]1c2ccc3[nH]ncc3c2C[C@@H](C)N1CC(F)(F)CO
InChIInChI=1S/C27H33F3N4O3/c1-17-10-22-20(6-7-24-23(22)12-31-32-24)26(34(17)15-27(29,30)16-35)21-5-4-18(11-25(21)36-2)37-19-13-33(14-19)9-3-8-28/h4-7,11-12,17,19,26,35H,3,8-10,13-16H2,1-2H3,(H,31,32)/t17-,26+/m1/s1
InChIKeyFVPASTFQVKDSSX-QUGAMOGWSA-N
MW518.58 g/mol
LogP3.96
Rot. Bonds10

About 2,2-difluoro-3-[(6S,8R)-6-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-methoxyphenyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propan-1-ol

2,2-difluoro-3-[(6S,8R)-6-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-methoxyphenyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propan-1-ol (PubChem CID 138514700) has the molecular formula C27H33F3N4O3 and a molecular weight of 518.58 g/mol. Its IUPAC name is 2,2-difluoro-3-[(6S,8R)-6-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-methoxyphenyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propan-1-ol.

Molecular Properties

Compound Name2,2-difluoro-3-[(6S,8R)-6-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-methoxyphenyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propan-1-ol
PubChem CID138514700
Molecular FormulaC27H33F3N4O3
Molecular Weight518.58 g/mol
Exact Mass518.25
IUPAC Name2,2-difluoro-3-[(6S,8R)-6-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-methoxyphenyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propan-1-ol
SMILESCOc1cc(OC2CN(CCCF)C2)ccc1[C@@H]1c2ccc3[nH]ncc3c2C[C@@H](C)N1CC(F)(F)CO
InChIInChI=1S/C27H33F3N4O3/c1-17-10-22-20(6-7-24-23(22)12-31-32-24)26(34(17)15-27(29,30)16-35)21-5-4-18(11-25(21)36-2)37-19-13-33(14-19)9-3-8-28/h4-7,11-12,17,19,26,35H,3,8-10,13-16H2,1-2H3,(H,31,32)/t17-,26+/m1/s1
InChIKeyFVPASTFQVKDSSX-QUGAMOGWSA-N
XLogP3.96
TPSA73.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.58
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2,2-difluoro-3-[(6S,8R)-6-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-methoxyphenyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-[(6S,8R)-6-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-methoxyphenyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propan-1-ol?
The IUPAC name of 2,2-difluoro-3-[(6S,8R)-6-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-methoxyphenyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propan-1-ol (CID 138514700) is 2,2-difluoro-3-[(6S,8R)-6-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-methoxyphenyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propan-1-ol.
What is the SMILES notation for 2,2-difluoro-3-[(6S,8R)-6-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-methoxyphenyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propan-1-ol?
The canonical SMILES for 2,2-difluoro-3-[(6S,8R)-6-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-methoxyphenyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propan-1-ol is COc1cc(OC2CN(CCCF)C2)ccc1[C@@H]1c2ccc3[nH]ncc3c2C[C@@H](C)N1CC(F)(F)CO.
What is the InChIKey of 2,2-difluoro-3-[(6S,8R)-6-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-methoxyphenyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propan-1-ol?
The InChIKey is FVPASTFQVKDSSX-QUGAMOGWSA-N. The full InChI is InChI=1S/C27H33F3N4O3/c1-17-10-22-20(6-7-24-23(22)12-31-32-24)26(34(17)15-27(29,30)16-35)21-5-4-18(11-25(21)36-2)37-19-13-33(14-19)9-3-8-28/h4-7,11-12,17,19,26,35H,3,8-10,13-16H2,1-2H3,(H,31,32)/t17-,26+/m1/s1.
What are the key properties of 2,2-difluoro-3-[(6S,8R)-6-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-methoxyphenyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propan-1-ol?
2,2-difluoro-3-[(6S,8R)-6-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-methoxyphenyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propan-1-ol has a molecular weight of 518.58 g/mol, XLogP of 3.96, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-[(6S,8R)-6-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-methoxyphenyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propan-1-ol is sourced from PubChem (CID 138514700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).