3-[1-[2-(2,2-difluoroethyl)-2-azaspiro[3.3]heptan-6-yl]pyrazol-4-yl]oxy-5-(2,4-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine

C26H31F2N7O — CID 176891373

IUPAC3-[1-[2-(2,2-difluoroethyl)-2-azaspiro[3.3]heptan-6-yl]pyrazol-4-yl]oxy-5-(2,4-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine
SMILESCC1CN(C)Cc2cc(-c3cnc(N)c(Oc4cnn(C5CC6(C5)CN(CC(F)F)C6)c4)n3)ccc21
InChIInChI=1S/C26H31F2N7O/c1-16-10-33(2)11-18-5-17(3-4-21(16)18)22-9-30-24(29)25(32-22)36-20-8-31-35(12-20)19-6-26(7-19)14-34(15-26)13-23(27)28/h3-5,8-9,12,16,19,23H,6-7,10-11,13-15H2,1-2H3,(H2,29,30)
InChIKeyHGYDZHOQOMVOQR-UHFFFAOYSA-N
MW495.58 g/mol
LogP4.17
Rot. Bonds6

About 3-[1-[2-(2,2-difluoroethyl)-2-azaspiro[3.3]heptan-6-yl]pyrazol-4-yl]oxy-5-(2,4-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine

3-[1-[2-(2,2-difluoroethyl)-2-azaspiro[3.3]heptan-6-yl]pyrazol-4-yl]oxy-5-(2,4-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine (PubChem CID 176891373) has the molecular formula C26H31F2N7O and a molecular weight of 495.58 g/mol. Its IUPAC name is 3-[1-[2-(2,2-difluoroethyl)-2-azaspiro[3.3]heptan-6-yl]pyrazol-4-yl]oxy-5-(2,4-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine.

Molecular Properties

Compound Name3-[1-[2-(2,2-difluoroethyl)-2-azaspiro[3.3]heptan-6-yl]pyrazol-4-yl]oxy-5-(2,4-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine
PubChem CID176891373
Molecular FormulaC26H31F2N7O
Molecular Weight495.58 g/mol
Exact Mass495.26
IUPAC Name3-[1-[2-(2,2-difluoroethyl)-2-azaspiro[3.3]heptan-6-yl]pyrazol-4-yl]oxy-5-(2,4-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine
SMILESCC1CN(C)Cc2cc(-c3cnc(N)c(Oc4cnn(C5CC6(C5)CN(CC(F)F)C6)c4)n3)ccc21
InChIInChI=1S/C26H31F2N7O/c1-16-10-33(2)11-18-5-17(3-4-21(16)18)22-9-30-24(29)25(32-22)36-20-8-31-35(12-20)19-6-26(7-19)14-34(15-26)13-23(27)28/h3-5,8-9,12,16,19,23H,6-7,10-11,13-15H2,1-2H3,(H2,29,30)
InChIKeyHGYDZHOQOMVOQR-UHFFFAOYSA-N
XLogP4.17
TPSA85.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[1-[2-(2,2-difluoroethyl)-2-azaspiro[3.3]heptan-6-yl]pyrazol-4-yl]oxy-5-(2,4-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(2,2-difluoroethyl)-2-azaspiro[3.3]heptan-6-yl]pyrazol-4-yl]oxy-5-(2,4-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine?
The IUPAC name of 3-[1-[2-(2,2-difluoroethyl)-2-azaspiro[3.3]heptan-6-yl]pyrazol-4-yl]oxy-5-(2,4-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine (CID 176891373) is 3-[1-[2-(2,2-difluoroethyl)-2-azaspiro[3.3]heptan-6-yl]pyrazol-4-yl]oxy-5-(2,4-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine.
What is the SMILES notation for 3-[1-[2-(2,2-difluoroethyl)-2-azaspiro[3.3]heptan-6-yl]pyrazol-4-yl]oxy-5-(2,4-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine?
The canonical SMILES for 3-[1-[2-(2,2-difluoroethyl)-2-azaspiro[3.3]heptan-6-yl]pyrazol-4-yl]oxy-5-(2,4-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine is CC1CN(C)Cc2cc(-c3cnc(N)c(Oc4cnn(C5CC6(C5)CN(CC(F)F)C6)c4)n3)ccc21.
What is the InChIKey of 3-[1-[2-(2,2-difluoroethyl)-2-azaspiro[3.3]heptan-6-yl]pyrazol-4-yl]oxy-5-(2,4-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine?
The InChIKey is HGYDZHOQOMVOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2N7O/c1-16-10-33(2)11-18-5-17(3-4-21(16)18)22-9-30-24(29)25(32-22)36-20-8-31-35(12-20)19-6-26(7-19)14-34(15-26)13-23(27)28/h3-5,8-9,12,16,19,23H,6-7,10-11,13-15H2,1-2H3,(H2,29,30).
What are the key properties of 3-[1-[2-(2,2-difluoroethyl)-2-azaspiro[3.3]heptan-6-yl]pyrazol-4-yl]oxy-5-(2,4-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine?
3-[1-[2-(2,2-difluoroethyl)-2-azaspiro[3.3]heptan-6-yl]pyrazol-4-yl]oxy-5-(2,4-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine has a molecular weight of 495.58 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(2,2-difluoroethyl)-2-azaspiro[3.3]heptan-6-yl]pyrazol-4-yl]oxy-5-(2,4-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine is sourced from PubChem (CID 176891373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).