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

C25H30F3N5O2 — CID 134453558

IUPAC2,2-difluoro-3-[(6S,8R)-6-[5-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-pyridinyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propan-1-ol
SMILESC[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(OC3CN(CCCF)C3)cn2)N1CC(F)(F)CO
InChIInChI=1S/C25H30F3N5O2/c1-16-9-20-19(4-6-22-21(20)11-30-31-22)24(33(16)14-25(27,28)15-34)23-5-3-17(10-29-23)35-18-12-32(13-18)8-2-7-26/h3-6,10-11,16,18,24,34H,2,7-9,12-15H2,1H3,(H,30,31)/t16-,24+/m1/s1
InChIKeyJXLYITXDNWJUQB-GYCJOSAFSA-N
MW489.54 g/mol
LogP3.34
Rot. Bonds9

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

2,2-difluoro-3-[(6S,8R)-6-[5-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-pyridinyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propan-1-ol (PubChem CID 134453558) has the molecular formula C25H30F3N5O2 and a molecular weight of 489.54 g/mol. Its IUPAC name is 2,2-difluoro-3-[(6S,8R)-6-[5-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-pyridinyl]-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-[5-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-pyridinyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propan-1-ol
PubChem CID134453558
Molecular FormulaC25H30F3N5O2
Molecular Weight489.54 g/mol
Exact Mass489.24
IUPAC Name2,2-difluoro-3-[(6S,8R)-6-[5-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-pyridinyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propan-1-ol
SMILESC[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(OC3CN(CCCF)C3)cn2)N1CC(F)(F)CO
InChIInChI=1S/C25H30F3N5O2/c1-16-9-20-19(4-6-22-21(20)11-30-31-22)24(33(16)14-25(27,28)15-34)23-5-3-17(10-29-23)35-18-12-32(13-18)8-2-7-26/h3-6,10-11,16,18,24,34H,2,7-9,12-15H2,1H3,(H,30,31)/t16-,24+/m1/s1
InChIKeyJXLYITXDNWJUQB-GYCJOSAFSA-N
XLogP3.34
TPSA77.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.54
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2,2-difluoro-3-[(6S,8R)-6-[5-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-pyridinyl]-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-[5-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-pyridinyl]-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-[5-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-pyridinyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propan-1-ol (CID 134453558) is 2,2-difluoro-3-[(6S,8R)-6-[5-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-pyridinyl]-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-[5-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-pyridinyl]-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-[5-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-pyridinyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propan-1-ol is C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(OC3CN(CCCF)C3)cn2)N1CC(F)(F)CO.
What is the InChIKey of 2,2-difluoro-3-[(6S,8R)-6-[5-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-pyridinyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propan-1-ol?
The InChIKey is JXLYITXDNWJUQB-GYCJOSAFSA-N. The full InChI is InChI=1S/C25H30F3N5O2/c1-16-9-20-19(4-6-22-21(20)11-30-31-22)24(33(16)14-25(27,28)15-34)23-5-3-17(10-29-23)35-18-12-32(13-18)8-2-7-26/h3-6,10-11,16,18,24,34H,2,7-9,12-15H2,1H3,(H,30,31)/t16-,24+/m1/s1.
What are the key properties of 2,2-difluoro-3-[(6S,8R)-6-[5-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-pyridinyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propan-1-ol?
2,2-difluoro-3-[(6S,8R)-6-[5-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-pyridinyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propan-1-ol has a molecular weight of 489.54 g/mol, XLogP of 3.34, 9 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-[5-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-pyridinyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propan-1-ol is sourced from PubChem (CID 134453558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).