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

C25H27F5IN5 — CID 134477456

IUPACN-[3,5-difluoro-4-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]-1-(3-iodopropyl)azetidin-3-amine
SMILESC[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2c(F)cc(NC3CN(CCCI)C3)cc2F)N1CC(F)(F)F
InChIInChI=1S/C25H27F5IN5/c1-14-7-18-17(3-4-22-19(18)10-32-34-22)24(36(14)13-25(28,29)30)23-20(26)8-15(9-21(23)27)33-16-11-35(12-16)6-2-5-31/h3-4,8-10,14,16,24,33H,2,5-7,11-13H2,1H3,(H,32,34)/t14-,24+/m1/s1
InChIKeyGMCGHZVPIZLZTK-SHACYNPGSA-N
MW619.42 g/mol
LogP5.66
Rot. Bonds7

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

N-[3,5-difluoro-4-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]-1-(3-iodopropyl)azetidin-3-amine (PubChem CID 134477456) has the molecular formula C25H27F5IN5 and a molecular weight of 619.42 g/mol. Its IUPAC name is N-[3,5-difluoro-4-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]-1-(3-iodopropyl)azetidin-3-amine.

Molecular Properties

Compound NameN-[3,5-difluoro-4-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]-1-(3-iodopropyl)azetidin-3-amine
PubChem CID134477456
Molecular FormulaC25H27F5IN5
Molecular Weight619.42 g/mol
Exact Mass619.12
IUPAC NameN-[3,5-difluoro-4-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]-1-(3-iodopropyl)azetidin-3-amine
SMILESC[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2c(F)cc(NC3CN(CCCI)C3)cc2F)N1CC(F)(F)F
InChIInChI=1S/C25H27F5IN5/c1-14-7-18-17(3-4-22-19(18)10-32-34-22)24(36(14)13-25(28,29)30)23-20(26)8-15(9-21(23)27)33-16-11-35(12-16)6-2-5-31/h3-4,8-10,14,16,24,33H,2,5-7,11-13H2,1H3,(H,32,34)/t14-,24+/m1/s1
InChIKeyGMCGHZVPIZLZTK-SHACYNPGSA-N
XLogP5.66
TPSA47.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.42
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-difluoro-4-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]-1-(3-iodopropyl)azetidin-3-amine?
The IUPAC name of N-[3,5-difluoro-4-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]-1-(3-iodopropyl)azetidin-3-amine (CID 134477456) is N-[3,5-difluoro-4-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]-1-(3-iodopropyl)azetidin-3-amine.
What is the SMILES notation for N-[3,5-difluoro-4-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]-1-(3-iodopropyl)azetidin-3-amine?
The canonical SMILES for N-[3,5-difluoro-4-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]-1-(3-iodopropyl)azetidin-3-amine is C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2c(F)cc(NC3CN(CCCI)C3)cc2F)N1CC(F)(F)F.
What is the InChIKey of N-[3,5-difluoro-4-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]-1-(3-iodopropyl)azetidin-3-amine?
The InChIKey is GMCGHZVPIZLZTK-SHACYNPGSA-N. The full InChI is InChI=1S/C25H27F5IN5/c1-14-7-18-17(3-4-22-19(18)10-32-34-22)24(36(14)13-25(28,29)30)23-20(26)8-15(9-21(23)27)33-16-11-35(12-16)6-2-5-31/h3-4,8-10,14,16,24,33H,2,5-7,11-13H2,1H3,(H,32,34)/t14-,24+/m1/s1.
What are the key properties of N-[3,5-difluoro-4-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]-1-(3-iodopropyl)azetidin-3-amine?
N-[3,5-difluoro-4-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]-1-(3-iodopropyl)azetidin-3-amine has a molecular weight of 619.42 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-difluoro-4-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]-1-(3-iodopropyl)azetidin-3-amine is sourced from PubChem (CID 134477456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).