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

C29H39F2N5O2 — CID 134453495

IUPACN-[4-[(6S,8R)-7-[(2R)-2-fluoro-3-methoxy-2-methylpropyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]-1-(3-fluoropropyl)azetidin-3-amine
SMILESCOC[C@](C)(F)CN1[C@H](c2ccc(NC3CN(CCCF)C3)cc2OC)c2ccc3[nH]ncc3c2C[C@H]1C
InChIInChI=1S/C29H39F2N5O2/c1-19-12-24-22(8-9-26-25(24)14-32-34-26)28(36(19)17-29(2,31)18-37-3)23-7-6-20(13-27(23)38-4)33-21-15-35(16-21)11-5-10-30/h6-9,13-14,19,21,28,33H,5,10-12,15-18H2,1-4H3,(H,32,34)/t19-,28+,29-/m1/s1
InChIKeyRJVPOCVCIFLEDC-NFXMZALSSA-N
MW527.66 g/mol
LogP4.74
Rot. Bonds11

About N-[4-[(6S,8R)-7-[(2R)-2-fluoro-3-methoxy-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-[(2R)-2-fluoro-3-methoxy-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 134453495) has the molecular formula C29H39F2N5O2 and a molecular weight of 527.66 g/mol. Its IUPAC name is N-[4-[(6S,8R)-7-[(2R)-2-fluoro-3-methoxy-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-[(2R)-2-fluoro-3-methoxy-2-methylpropyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]-1-(3-fluoropropyl)azetidin-3-amine
PubChem CID134453495
Molecular FormulaC29H39F2N5O2
Molecular Weight527.66 g/mol
Exact Mass527.31
IUPAC NameN-[4-[(6S,8R)-7-[(2R)-2-fluoro-3-methoxy-2-methylpropyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]-1-(3-fluoropropyl)azetidin-3-amine
SMILESCOC[C@](C)(F)CN1[C@H](c2ccc(NC3CN(CCCF)C3)cc2OC)c2ccc3[nH]ncc3c2C[C@H]1C
InChIInChI=1S/C29H39F2N5O2/c1-19-12-24-22(8-9-26-25(24)14-32-34-26)28(36(19)17-29(2,31)18-37-3)23-7-6-20(13-27(23)38-4)33-21-15-35(16-21)11-5-10-30/h6-9,13-14,19,21,28,33H,5,10-12,15-18H2,1-4H3,(H,32,34)/t19-,28+,29-/m1/s1
InChIKeyRJVPOCVCIFLEDC-NFXMZALSSA-N
XLogP4.74
TPSA65.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.66
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-[(6S,8R)-7-[(2R)-2-fluoro-3-methoxy-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-[(2R)-2-fluoro-3-methoxy-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-[(2R)-2-fluoro-3-methoxy-2-methylpropyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]-1-(3-fluoropropyl)azetidin-3-amine (CID 134453495) is N-[4-[(6S,8R)-7-[(2R)-2-fluoro-3-methoxy-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-[(2R)-2-fluoro-3-methoxy-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-[(2R)-2-fluoro-3-methoxy-2-methylpropyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]-1-(3-fluoropropyl)azetidin-3-amine is COC[C@](C)(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-[(2R)-2-fluoro-3-methoxy-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 RJVPOCVCIFLEDC-NFXMZALSSA-N. The full InChI is InChI=1S/C29H39F2N5O2/c1-19-12-24-22(8-9-26-25(24)14-32-34-26)28(36(19)17-29(2,31)18-37-3)23-7-6-20(13-27(23)38-4)33-21-15-35(16-21)11-5-10-30/h6-9,13-14,19,21,28,33H,5,10-12,15-18H2,1-4H3,(H,32,34)/t19-,28+,29-/m1/s1.
What are the key properties of N-[4-[(6S,8R)-7-[(2R)-2-fluoro-3-methoxy-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-[(2R)-2-fluoro-3-methoxy-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 527.66 g/mol, XLogP of 4.74, 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-[(2R)-2-fluoro-3-methoxy-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 134453495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).