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

C28H37F2N5O — CID 134453565

IUPACN-[4-[(6S,8R)-7-(2-fluoro-2-methylpropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]-1-(3-fluoropropyl)azetidin-3-amine
SMILESCOc1cc(NC2CN(CCCF)C2)ccc1[C@@H]1c2ccc3[nH]ncc3c2C[C@@H](C)N1CC(C)(C)F
InChIInChI=1S/C28H37F2N5O/c1-18-12-23-21(8-9-25-24(23)14-31-33-25)27(35(18)17-28(2,3)30)22-7-6-19(13-26(22)36-4)32-20-15-34(16-20)11-5-10-29/h6-9,13-14,18,20,27,32H,5,10-12,15-17H2,1-4H3,(H,31,33)/t18-,27+/m1/s1
InChIKeyLXPLSZAVQYCVGQ-CLYVBNDRSA-N
MW497.63 g/mol
LogP5.11
Rot. Bonds9

About N-[4-[(6S,8R)-7-(2-fluoro-2-methylpropyl)-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-fluoro-2-methylpropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]-1-(3-fluoropropyl)azetidin-3-amine (PubChem CID 134453565) has the molecular formula C28H37F2N5O and a molecular weight of 497.63 g/mol. Its IUPAC name is N-[4-[(6S,8R)-7-(2-fluoro-2-methylpropyl)-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-fluoro-2-methylpropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]-1-(3-fluoropropyl)azetidin-3-amine
PubChem CID134453565
Molecular FormulaC28H37F2N5O
Molecular Weight497.63 g/mol
Exact Mass497.30
IUPAC NameN-[4-[(6S,8R)-7-(2-fluoro-2-methylpropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]-1-(3-fluoropropyl)azetidin-3-amine
SMILESCOc1cc(NC2CN(CCCF)C2)ccc1[C@@H]1c2ccc3[nH]ncc3c2C[C@@H](C)N1CC(C)(C)F
InChIInChI=1S/C28H37F2N5O/c1-18-12-23-21(8-9-25-24(23)14-31-33-25)27(35(18)17-28(2,3)30)22-7-6-19(13-26(22)36-4)32-20-15-34(16-20)11-5-10-29/h6-9,13-14,18,20,27,32H,5,10-12,15-17H2,1-4H3,(H,31,33)/t18-,27+/m1/s1
InChIKeyLXPLSZAVQYCVGQ-CLYVBNDRSA-N
XLogP5.11
TPSA56.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.63
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[4-[(6S,8R)-7-(2-fluoro-2-methylpropyl)-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-fluoro-2-methylpropyl)-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-fluoro-2-methylpropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]-1-(3-fluoropropyl)azetidin-3-amine (CID 134453565) is N-[4-[(6S,8R)-7-(2-fluoro-2-methylpropyl)-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-fluoro-2-methylpropyl)-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-fluoro-2-methylpropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]-1-(3-fluoropropyl)azetidin-3-amine is COc1cc(NC2CN(CCCF)C2)ccc1[C@@H]1c2ccc3[nH]ncc3c2C[C@@H](C)N1CC(C)(C)F.
What is the InChIKey of N-[4-[(6S,8R)-7-(2-fluoro-2-methylpropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]-1-(3-fluoropropyl)azetidin-3-amine?
The InChIKey is LXPLSZAVQYCVGQ-CLYVBNDRSA-N. The full InChI is InChI=1S/C28H37F2N5O/c1-18-12-23-21(8-9-25-24(23)14-31-33-25)27(35(18)17-28(2,3)30)22-7-6-19(13-26(22)36-4)32-20-15-34(16-20)11-5-10-29/h6-9,13-14,18,20,27,32H,5,10-12,15-17H2,1-4H3,(H,31,33)/t18-,27+/m1/s1.
What are the key properties of N-[4-[(6S,8R)-7-(2-fluoro-2-methylpropyl)-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-fluoro-2-methylpropyl)-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 497.63 g/mol, XLogP of 5.11, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(6S,8R)-7-(2-fluoro-2-methylpropyl)-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 134453565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).