6-[(6S,8R)-7-(2,2-difluoro-3-methoxypropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyridin-3-amine

C26H33F3N6O — CID 134453459

IUPAC6-[(6S,8R)-7-(2,2-difluoro-3-methoxypropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyridin-3-amine
SMILESCOCC(F)(F)CN1[C@H](c2ccc(NC3CN(CCCF)C3)cn2)c2ccc3[nH]ncc3c2C[C@H]1C
InChIInChI=1S/C26H33F3N6O/c1-17-10-21-20(5-7-23-22(21)12-31-33-23)25(35(17)15-26(28,29)16-36-2)24-6-4-18(11-30-24)32-19-13-34(14-19)9-3-8-27/h4-7,11-12,17,19,25,32H,3,8-10,13-16H2,1-2H3,(H,31,33)/t17-,25+/m1/s1
InChIKeyBFXKWHZHXIVGOE-NSYGIPOTSA-N
MW502.59 g/mol
LogP4.03
Rot. Bonds10

About 6-[(6S,8R)-7-(2,2-difluoro-3-methoxypropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyridin-3-amine

6-[(6S,8R)-7-(2,2-difluoro-3-methoxypropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyridin-3-amine (PubChem CID 134453459) has the molecular formula C26H33F3N6O and a molecular weight of 502.59 g/mol. Its IUPAC name is 6-[(6S,8R)-7-(2,2-difluoro-3-methoxypropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyridin-3-amine.

Molecular Properties

Compound Name6-[(6S,8R)-7-(2,2-difluoro-3-methoxypropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyridin-3-amine
PubChem CID134453459
Molecular FormulaC26H33F3N6O
Molecular Weight502.59 g/mol
Exact Mass502.27
IUPAC Name6-[(6S,8R)-7-(2,2-difluoro-3-methoxypropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyridin-3-amine
SMILESCOCC(F)(F)CN1[C@H](c2ccc(NC3CN(CCCF)C3)cn2)c2ccc3[nH]ncc3c2C[C@H]1C
InChIInChI=1S/C26H33F3N6O/c1-17-10-21-20(5-7-23-22(21)12-31-33-23)25(35(17)15-26(28,29)16-36-2)24-6-4-18(11-30-24)32-19-13-34(14-19)9-3-8-27/h4-7,11-12,17,19,25,32H,3,8-10,13-16H2,1-2H3,(H,31,33)/t17-,25+/m1/s1
InChIKeyBFXKWHZHXIVGOE-NSYGIPOTSA-N
XLogP4.03
TPSA69.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.59
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[(6S,8R)-7-(2,2-difluoro-3-methoxypropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyridin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(6S,8R)-7-(2,2-difluoro-3-methoxypropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyridin-3-amine?
The IUPAC name of 6-[(6S,8R)-7-(2,2-difluoro-3-methoxypropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyridin-3-amine (CID 134453459) is 6-[(6S,8R)-7-(2,2-difluoro-3-methoxypropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyridin-3-amine.
What is the SMILES notation for 6-[(6S,8R)-7-(2,2-difluoro-3-methoxypropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyridin-3-amine?
The canonical SMILES for 6-[(6S,8R)-7-(2,2-difluoro-3-methoxypropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyridin-3-amine is COCC(F)(F)CN1[C@H](c2ccc(NC3CN(CCCF)C3)cn2)c2ccc3[nH]ncc3c2C[C@H]1C.
What is the InChIKey of 6-[(6S,8R)-7-(2,2-difluoro-3-methoxypropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyridin-3-amine?
The InChIKey is BFXKWHZHXIVGOE-NSYGIPOTSA-N. The full InChI is InChI=1S/C26H33F3N6O/c1-17-10-21-20(5-7-23-22(21)12-31-33-23)25(35(17)15-26(28,29)16-36-2)24-6-4-18(11-30-24)32-19-13-34(14-19)9-3-8-27/h4-7,11-12,17,19,25,32H,3,8-10,13-16H2,1-2H3,(H,31,33)/t17-,25+/m1/s1.
What are the key properties of 6-[(6S,8R)-7-(2,2-difluoro-3-methoxypropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyridin-3-amine?
6-[(6S,8R)-7-(2,2-difluoro-3-methoxypropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyridin-3-amine has a molecular weight of 502.59 g/mol, XLogP of 4.03, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6S,8R)-7-(2,2-difluoro-3-methoxypropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyridin-3-amine is sourced from PubChem (CID 134453459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).