6-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-(2-fluoro-2-methylpropyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline

C32H40F4N4O2 — CID 131989009

IUPAC6-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-(2-fluoro-2-methylpropyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline
SMILESCC1Cc2c(ccc3c2cnn3C2CCCCO2)C(c2c(F)cc(OCCN3CC(CF)C3)cc2F)N1CC(C)(C)F
InChIInChI=1S/C32H40F4N4O2/c1-20-12-24-23(7-8-28-25(24)16-37-40(28)29-6-4-5-10-42-29)31(39(20)19-32(2,3)36)30-26(34)13-22(14-27(30)35)41-11-9-38-17-21(15-33)18-38/h7-8,13-14,16,20-21,29,31H,4-6,9-12,15,17-19H2,1-3H3
InChIKeyRVQBXGNCHGZPPF-UHFFFAOYSA-N
MW588.69 g/mol
LogP6.38
Rot. Bonds9

About 6-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-(2-fluoro-2-methylpropyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline

6-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-(2-fluoro-2-methylpropyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline (PubChem CID 131989009) has the molecular formula C32H40F4N4O2 and a molecular weight of 588.69 g/mol. Its IUPAC name is 6-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-(2-fluoro-2-methylpropyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline.

Molecular Properties

Compound Name6-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-(2-fluoro-2-methylpropyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline
PubChem CID131989009
Molecular FormulaC32H40F4N4O2
Molecular Weight588.69 g/mol
Exact Mass588.31
IUPAC Name6-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-(2-fluoro-2-methylpropyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline
SMILESCC1Cc2c(ccc3c2cnn3C2CCCCO2)C(c2c(F)cc(OCCN3CC(CF)C3)cc2F)N1CC(C)(C)F
InChIInChI=1S/C32H40F4N4O2/c1-20-12-24-23(7-8-28-25(24)16-37-40(28)29-6-4-5-10-42-29)31(39(20)19-32(2,3)36)30-26(34)13-22(14-27(30)35)41-11-9-38-17-21(15-33)18-38/h7-8,13-14,16,20-21,29,31H,4-6,9-12,15,17-19H2,1-3H3
InChIKeyRVQBXGNCHGZPPF-UHFFFAOYSA-N
XLogP6.38
TPSA42.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.69
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-(2-fluoro-2-methylpropyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-(2-fluoro-2-methylpropyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline?
The IUPAC name of 6-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-(2-fluoro-2-methylpropyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline (CID 131989009) is 6-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-(2-fluoro-2-methylpropyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline.
What is the SMILES notation for 6-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-(2-fluoro-2-methylpropyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline?
The canonical SMILES for 6-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-(2-fluoro-2-methylpropyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline is CC1Cc2c(ccc3c2cnn3C2CCCCO2)C(c2c(F)cc(OCCN3CC(CF)C3)cc2F)N1CC(C)(C)F.
What is the InChIKey of 6-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-(2-fluoro-2-methylpropyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline?
The InChIKey is RVQBXGNCHGZPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F4N4O2/c1-20-12-24-23(7-8-28-25(24)16-37-40(28)29-6-4-5-10-42-29)31(39(20)19-32(2,3)36)30-26(34)13-22(14-27(30)35)41-11-9-38-17-21(15-33)18-38/h7-8,13-14,16,20-21,29,31H,4-6,9-12,15,17-19H2,1-3H3.
What are the key properties of 6-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-(2-fluoro-2-methylpropyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline?
6-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-(2-fluoro-2-methylpropyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline has a molecular weight of 588.69 g/mol, XLogP of 6.38, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-(2-fluoro-2-methylpropyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline is sourced from PubChem (CID 131989009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).