7-(2,2-difluoroethyl)-6-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-methoxyphenyl]-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline

C25H29F3N4O2 — CID 134478286

IUPAC7-(2,2-difluoroethyl)-6-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-methoxyphenyl]-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline
SMILESCOc1cc(OC2CN(CCCF)C2)ccc1C1c2ccc3[nH]ncc3c2CCN1CC(F)F
InChIInChI=1S/C25H29F3N4O2/c1-33-23-11-16(34-17-13-31(14-17)9-2-8-26)3-4-20(23)25-19-5-6-22-21(12-29-30-22)18(19)7-10-32(25)15-24(27)28/h3-6,11-12,17,24-25H,2,7-10,13-15H2,1H3,(H,29,30)
InChIKeyZSSKDYZCIWGLFK-UHFFFAOYSA-N
MW474.53 g/mol
LogP4.21
Rot. Bonds9

About 7-(2,2-difluoroethyl)-6-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-methoxyphenyl]-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline

7-(2,2-difluoroethyl)-6-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-methoxyphenyl]-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline (PubChem CID 134478286) has the molecular formula C25H29F3N4O2 and a molecular weight of 474.53 g/mol. Its IUPAC name is 7-(2,2-difluoroethyl)-6-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-methoxyphenyl]-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline.

Molecular Properties

Compound Name7-(2,2-difluoroethyl)-6-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-methoxyphenyl]-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline
PubChem CID134478286
Molecular FormulaC25H29F3N4O2
Molecular Weight474.53 g/mol
Exact Mass474.22
IUPAC Name7-(2,2-difluoroethyl)-6-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-methoxyphenyl]-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline
SMILESCOc1cc(OC2CN(CCCF)C2)ccc1C1c2ccc3[nH]ncc3c2CCN1CC(F)F
InChIInChI=1S/C25H29F3N4O2/c1-33-23-11-16(34-17-13-31(14-17)9-2-8-26)3-4-20(23)25-19-5-6-22-21(12-29-30-22)18(19)7-10-32(25)15-24(27)28/h3-6,11-12,17,24-25H,2,7-10,13-15H2,1H3,(H,29,30)
InChIKeyZSSKDYZCIWGLFK-UHFFFAOYSA-N
XLogP4.21
TPSA53.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.53
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-(2,2-difluoroethyl)-6-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-methoxyphenyl]-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(2,2-difluoroethyl)-6-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-methoxyphenyl]-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline?
The IUPAC name of 7-(2,2-difluoroethyl)-6-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-methoxyphenyl]-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline (CID 134478286) is 7-(2,2-difluoroethyl)-6-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-methoxyphenyl]-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline.
What is the SMILES notation for 7-(2,2-difluoroethyl)-6-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-methoxyphenyl]-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline?
The canonical SMILES for 7-(2,2-difluoroethyl)-6-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-methoxyphenyl]-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline is COc1cc(OC2CN(CCCF)C2)ccc1C1c2ccc3[nH]ncc3c2CCN1CC(F)F.
What is the InChIKey of 7-(2,2-difluoroethyl)-6-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-methoxyphenyl]-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline?
The InChIKey is ZSSKDYZCIWGLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O2/c1-33-23-11-16(34-17-13-31(14-17)9-2-8-26)3-4-20(23)25-19-5-6-22-21(12-29-30-22)18(19)7-10-32(25)15-24(27)28/h3-6,11-12,17,24-25H,2,7-10,13-15H2,1H3,(H,29,30).
What are the key properties of 7-(2,2-difluoroethyl)-6-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-methoxyphenyl]-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline?
7-(2,2-difluoroethyl)-6-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-methoxyphenyl]-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline has a molecular weight of 474.53 g/mol, XLogP of 4.21, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,2-difluoroethyl)-6-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-methoxyphenyl]-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline is sourced from PubChem (CID 134478286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).