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

C26H31F4N5O — CID 134453528

IUPAC1-(3-fluoropropyl)-N-[3-methoxy-4-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]azetidin-3-amine
SMILESCOc1cc(NC2CN(CCCF)C2)ccc1[C@@H]1c2ccc3[nH]ncc3c2C[C@@H](C)N1CC(F)(F)F
InChIInChI=1S/C26H31F4N5O/c1-16-10-21-19(6-7-23-22(21)12-31-33-23)25(35(16)15-26(28,29)30)20-5-4-17(11-24(20)36-2)32-18-13-34(14-18)9-3-8-27/h4-7,11-12,16,18,25,32H,3,8-10,13-15H2,1-2H3,(H,31,33)/t16-,25+/m1/s1
InChIKeyJUMJODAYGHYIAH-CPJLOUKISA-N
MW505.56 g/mol
LogP4.93
Rot. Bonds8

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

1-(3-fluoropropyl)-N-[3-methoxy-4-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]azetidin-3-amine (PubChem CID 134453528) has the molecular formula C26H31F4N5O and a molecular weight of 505.56 g/mol. Its IUPAC name is 1-(3-fluoropropyl)-N-[3-methoxy-4-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]azetidin-3-amine.

Molecular Properties

Compound Name1-(3-fluoropropyl)-N-[3-methoxy-4-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]azetidin-3-amine
PubChem CID134453528
Molecular FormulaC26H31F4N5O
Molecular Weight505.56 g/mol
Exact Mass505.25
IUPAC Name1-(3-fluoropropyl)-N-[3-methoxy-4-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]azetidin-3-amine
SMILESCOc1cc(NC2CN(CCCF)C2)ccc1[C@@H]1c2ccc3[nH]ncc3c2C[C@@H](C)N1CC(F)(F)F
InChIInChI=1S/C26H31F4N5O/c1-16-10-21-19(6-7-23-22(21)12-31-33-23)25(35(16)15-26(28,29)30)20-5-4-17(11-24(20)36-2)32-18-13-34(14-18)9-3-8-27/h4-7,11-12,16,18,25,32H,3,8-10,13-15H2,1-2H3,(H,31,33)/t16-,25+/m1/s1
InChIKeyJUMJODAYGHYIAH-CPJLOUKISA-N
XLogP4.93
TPSA56.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.56
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoropropyl)-N-[3-methoxy-4-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]azetidin-3-amine?
The IUPAC name of 1-(3-fluoropropyl)-N-[3-methoxy-4-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]azetidin-3-amine (CID 134453528) is 1-(3-fluoropropyl)-N-[3-methoxy-4-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]azetidin-3-amine.
What is the SMILES notation for 1-(3-fluoropropyl)-N-[3-methoxy-4-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]azetidin-3-amine?
The canonical SMILES for 1-(3-fluoropropyl)-N-[3-methoxy-4-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]azetidin-3-amine is COc1cc(NC2CN(CCCF)C2)ccc1[C@@H]1c2ccc3[nH]ncc3c2C[C@@H](C)N1CC(F)(F)F.
What is the InChIKey of 1-(3-fluoropropyl)-N-[3-methoxy-4-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]azetidin-3-amine?
The InChIKey is JUMJODAYGHYIAH-CPJLOUKISA-N. The full InChI is InChI=1S/C26H31F4N5O/c1-16-10-21-19(6-7-23-22(21)12-31-33-23)25(35(16)15-26(28,29)30)20-5-4-17(11-24(20)36-2)32-18-13-34(14-18)9-3-8-27/h4-7,11-12,16,18,25,32H,3,8-10,13-15H2,1-2H3,(H,31,33)/t16-,25+/m1/s1.
What are the key properties of 1-(3-fluoropropyl)-N-[3-methoxy-4-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]azetidin-3-amine?
1-(3-fluoropropyl)-N-[3-methoxy-4-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]azetidin-3-amine has a molecular weight of 505.56 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoropropyl)-N-[3-methoxy-4-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]azetidin-3-amine is sourced from PubChem (CID 134453528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).