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

C28H35F2N5O — CID 134453461

IUPACN-[4-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-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)N1CC1(F)CC1
InChIInChI=1S/C28H35F2N5O/c1-18-12-23-21(6-7-25-24(23)14-31-33-25)27(35(18)17-28(30)8-9-28)22-5-4-19(13-26(22)36-2)32-20-15-34(16-20)11-3-10-29/h4-7,13-14,18,20,27,32H,3,8-12,15-17H2,1-2H3,(H,31,33)/t18-,27+/m1/s1
InChIKeyYZMMWVWLDOCLCK-CLYVBNDRSA-N
MW495.62 g/mol
LogP4.87
Rot. Bonds9

About N-[4-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-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-[(1-fluorocyclopropyl)methyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]-1-(3-fluoropropyl)azetidin-3-amine (PubChem CID 134453461) has the molecular formula C28H35F2N5O and a molecular weight of 495.62 g/mol. Its IUPAC name is N-[4-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-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-[(1-fluorocyclopropyl)methyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]-1-(3-fluoropropyl)azetidin-3-amine
PubChem CID134453461
Molecular FormulaC28H35F2N5O
Molecular Weight495.62 g/mol
Exact Mass495.28
IUPAC NameN-[4-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-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)N1CC1(F)CC1
InChIInChI=1S/C28H35F2N5O/c1-18-12-23-21(6-7-25-24(23)14-31-33-25)27(35(18)17-28(30)8-9-28)22-5-4-19(13-26(22)36-2)32-20-15-34(16-20)11-3-10-29/h4-7,13-14,18,20,27,32H,3,8-12,15-17H2,1-2H3,(H,31,33)/t18-,27+/m1/s1
InChIKeyYZMMWVWLDOCLCK-CLYVBNDRSA-N
XLogP4.87
TPSA56.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[4-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-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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Related Compounds

US10125135, Example 1
CID 131989024
US10125135, Example 5
CID 132015705
US10125135, Example 8
CID 132015730
US10125135, Example 9
CID 132015741
US10125135, Example 33
CID 132015747
US10125135, Example 13
CID 132015756
US10125135, Example 28
CID 132015764
(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-6-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-2-methoxyphenyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline
CID 132015767
(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-6-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-methoxyphenyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline
CID 134453463
US10131663, Example 19
CID 134453506
US10131663, Example 21
CID 134453518
1-(3-fluoropropyl)-N-[3-methoxy-4-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]phenyl]azetidin-3-amine
CID 134453528

Frequently Asked Questions

What is the IUPAC name of N-[4-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-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-[(1-fluorocyclopropyl)methyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]-1-(3-fluoropropyl)azetidin-3-amine (CID 134453461) is N-[4-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-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-[(1-fluorocyclopropyl)methyl]-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-[(1-fluorocyclopropyl)methyl]-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)N1CC1(F)CC1.
What is the InChIKey of N-[4-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]-1-(3-fluoropropyl)azetidin-3-amine?
The InChIKey is YZMMWVWLDOCLCK-CLYVBNDRSA-N. The full InChI is InChI=1S/C28H35F2N5O/c1-18-12-23-21(6-7-25-24(23)14-31-33-25)27(35(18)17-28(30)8-9-28)22-5-4-19(13-26(22)36-2)32-20-15-34(16-20)11-3-10-29/h4-7,13-14,18,20,27,32H,3,8-12,15-17H2,1-2H3,(H,31,33)/t18-,27+/m1/s1.
What are the key properties of N-[4-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-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-[(1-fluorocyclopropyl)methyl]-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 495.62 g/mol, XLogP of 4.87, 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-[(1-fluorocyclopropyl)methyl]-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 134453461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).