2,2-difluoro-3-[(8R)-6-[3-fluoro-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

C25H29F4N5O2 — CID 139374331

IUPAC2,2-difluoro-3-[(8R)-6-[3-fluoro-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(c2ncc(OC3CN(CCCF)C3)cc2F)N1CC(F)(F)CO
InChIInChI=1S/C25H29F4N5O2/c1-15-7-19-18(3-4-22-20(19)10-31-32-22)24(34(15)13-25(28,29)14-35)23-21(27)8-16(9-30-23)36-17-11-33(12-17)6-2-5-26/h3-4,8-10,15,17,24,35H,2,5-7,11-14H2,1H3,(H,31,32)/t15-,24?/m1/s1
InChIKeyCYBJAJOVKOECGI-GZAIGYLVSA-N
MW507.53 g/mol
LogP3.48
Rot. Bonds9

About 2,2-difluoro-3-[(8R)-6-[3-fluoro-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-[(8R)-6-[3-fluoro-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 139374331) has the molecular formula C25H29F4N5O2 and a molecular weight of 507.53 g/mol. Its IUPAC name is 2,2-difluoro-3-[(8R)-6-[3-fluoro-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-[(8R)-6-[3-fluoro-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 CID139374331
Molecular FormulaC25H29F4N5O2
Molecular Weight507.53 g/mol
Exact Mass507.23
IUPAC Name2,2-difluoro-3-[(8R)-6-[3-fluoro-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(c2ncc(OC3CN(CCCF)C3)cc2F)N1CC(F)(F)CO
InChIInChI=1S/C25H29F4N5O2/c1-15-7-19-18(3-4-22-20(19)10-31-32-22)24(34(15)13-25(28,29)14-35)23-21(27)8-16(9-30-23)36-17-11-33(12-17)6-2-5-26/h3-4,8-10,15,17,24,35H,2,5-7,11-14H2,1H3,(H,31,32)/t15-,24?/m1/s1
InChIKeyCYBJAJOVKOECGI-GZAIGYLVSA-N
XLogP3.48
TPSA77.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.53
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2,2-difluoro-3-[(8R)-6-[3-fluoro-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-[(8R)-6-[3-fluoro-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-[(8R)-6-[3-fluoro-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 139374331) is 2,2-difluoro-3-[(8R)-6-[3-fluoro-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-[(8R)-6-[3-fluoro-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-[(8R)-6-[3-fluoro-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(c2ncc(OC3CN(CCCF)C3)cc2F)N1CC(F)(F)CO.
What is the InChIKey of 2,2-difluoro-3-[(8R)-6-[3-fluoro-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 CYBJAJOVKOECGI-GZAIGYLVSA-N. The full InChI is InChI=1S/C25H29F4N5O2/c1-15-7-19-18(3-4-22-20(19)10-31-32-22)24(34(15)13-25(28,29)14-35)23-21(27)8-16(9-30-23)36-17-11-33(12-17)6-2-5-26/h3-4,8-10,15,17,24,35H,2,5-7,11-14H2,1H3,(H,31,32)/t15-,24?/m1/s1.
What are the key properties of 2,2-difluoro-3-[(8R)-6-[3-fluoro-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-[(8R)-6-[3-fluoro-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 507.53 g/mol, XLogP of 3.48, 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-[(8R)-6-[3-fluoro-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 139374331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).