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

C28H36F3N5O2 — CID 134453447

IUPACN-[4-[(6S,8R)-7-(2,2-difluoro-3-methoxypropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]-1-(3-fluoropropyl)azetidin-3-amine
SMILESCOCC(F)(F)CN1[C@H](c2ccc(NC3CN(CCCF)C3)cc2OC)c2ccc3[nH]ncc3c2C[C@H]1C
InChIInChI=1S/C28H36F3N5O2/c1-18-11-23-21(7-8-25-24(23)13-32-34-25)27(36(18)16-28(30,31)17-37-2)22-6-5-19(12-26(22)38-3)33-20-14-35(15-20)10-4-9-29/h5-8,12-13,18,20,27,33H,4,9-11,14-17H2,1-3H3,(H,32,34)/t18-,27+/m1/s1
InChIKeyFDUQYLYBWZAWAD-CLYVBNDRSA-N
MW531.62 g/mol
LogP4.64
Rot. Bonds11

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

N-[4-[(6S,8R)-7-(2,2-difluoro-3-methoxypropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]-1-(3-fluoropropyl)azetidin-3-amine (PubChem CID 134453447) has the molecular formula C28H36F3N5O2 and a molecular weight of 531.62 g/mol. Its IUPAC name is N-[4-[(6S,8R)-7-(2,2-difluoro-3-methoxypropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]-1-(3-fluoropropyl)azetidin-3-amine.

Molecular Properties

Compound NameN-[4-[(6S,8R)-7-(2,2-difluoro-3-methoxypropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]-1-(3-fluoropropyl)azetidin-3-amine
PubChem CID134453447
Molecular FormulaC28H36F3N5O2
Molecular Weight531.62 g/mol
Exact Mass531.28
IUPAC NameN-[4-[(6S,8R)-7-(2,2-difluoro-3-methoxypropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]-1-(3-fluoropropyl)azetidin-3-amine
SMILESCOCC(F)(F)CN1[C@H](c2ccc(NC3CN(CCCF)C3)cc2OC)c2ccc3[nH]ncc3c2C[C@H]1C
InChIInChI=1S/C28H36F3N5O2/c1-18-11-23-21(7-8-25-24(23)13-32-34-25)27(36(18)16-28(30,31)17-37-2)22-6-5-19(12-26(22)38-3)33-20-14-35(15-20)10-4-9-29/h5-8,12-13,18,20,27,33H,4,9-11,14-17H2,1-3H3,(H,32,34)/t18-,27+/m1/s1
InChIKeyFDUQYLYBWZAWAD-CLYVBNDRSA-N
XLogP4.64
TPSA65.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.62
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(6S,8R)-7-(2,2-difluoro-3-methoxypropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]-1-(3-fluoropropyl)azetidin-3-amine?
The IUPAC name of N-[4-[(6S,8R)-7-(2,2-difluoro-3-methoxypropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]-1-(3-fluoropropyl)azetidin-3-amine (CID 134453447) is N-[4-[(6S,8R)-7-(2,2-difluoro-3-methoxypropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]-1-(3-fluoropropyl)azetidin-3-amine.
What is the SMILES notation for N-[4-[(6S,8R)-7-(2,2-difluoro-3-methoxypropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]-1-(3-fluoropropyl)azetidin-3-amine?
The canonical SMILES for N-[4-[(6S,8R)-7-(2,2-difluoro-3-methoxypropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]-1-(3-fluoropropyl)azetidin-3-amine is COCC(F)(F)CN1[C@H](c2ccc(NC3CN(CCCF)C3)cc2OC)c2ccc3[nH]ncc3c2C[C@H]1C.
What is the InChIKey of N-[4-[(6S,8R)-7-(2,2-difluoro-3-methoxypropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]-1-(3-fluoropropyl)azetidin-3-amine?
The InChIKey is FDUQYLYBWZAWAD-CLYVBNDRSA-N. The full InChI is InChI=1S/C28H36F3N5O2/c1-18-11-23-21(7-8-25-24(23)13-32-34-25)27(36(18)16-28(30,31)17-37-2)22-6-5-19(12-26(22)38-3)33-20-14-35(15-20)10-4-9-29/h5-8,12-13,18,20,27,33H,4,9-11,14-17H2,1-3H3,(H,32,34)/t18-,27+/m1/s1.
What are the key properties of N-[4-[(6S,8R)-7-(2,2-difluoro-3-methoxypropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]-1-(3-fluoropropyl)azetidin-3-amine?
N-[4-[(6S,8R)-7-(2,2-difluoro-3-methoxypropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]-1-(3-fluoropropyl)azetidin-3-amine has a molecular weight of 531.62 g/mol, XLogP of 4.64, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(6S,8R)-7-(2,2-difluoro-3-methoxypropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]-1-(3-fluoropropyl)azetidin-3-amine is sourced from PubChem (CID 134453447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).