5-(3,5-dimethylimidazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-N-(2,2,2-trifluoroethyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine

C28H27F4N7O — CID 122694926

IUPAC5-(3,5-dimethylimidazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-N-(2,2,2-trifluoroethyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine
SMILESCc1ncn(C)c1-c1cnc2c3c(NCC(F)(F)F)cncc3n(C(c3ncccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C28H27F4N7O/c1-16-26(38(2)15-37-16)18-10-21-25(35-11-18)23-20(36-14-28(30,31)32)12-33-13-22(23)39(21)27(17-5-8-40-9-6-17)24-19(29)4-3-7-34-24/h3-4,7,10-13,15,17,27,36H,5-6,8-9,14H2,1-2H3
InChIKeyJGFVQYWHBXFYIE-UHFFFAOYSA-N
MW553.56 g/mol
LogP5.82
Rot. Bonds6

About 5-(3,5-dimethylimidazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-N-(2,2,2-trifluoroethyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine

5-(3,5-dimethylimidazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-N-(2,2,2-trifluoroethyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine (PubChem CID 122694926) has the molecular formula C28H27F4N7O and a molecular weight of 553.56 g/mol. Its IUPAC name is 5-(3,5-dimethylimidazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-N-(2,2,2-trifluoroethyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine.

Molecular Properties

Compound Name5-(3,5-dimethylimidazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-N-(2,2,2-trifluoroethyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine
PubChem CID122694926
Molecular FormulaC28H27F4N7O
Molecular Weight553.56 g/mol
Exact Mass553.22
IUPAC Name5-(3,5-dimethylimidazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-N-(2,2,2-trifluoroethyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine
SMILESCc1ncn(C)c1-c1cnc2c3c(NCC(F)(F)F)cncc3n(C(c3ncccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C28H27F4N7O/c1-16-26(38(2)15-37-16)18-10-21-25(35-11-18)23-20(36-14-28(30,31)32)12-33-13-22(23)39(21)27(17-5-8-40-9-6-17)24-19(29)4-3-7-34-24/h3-4,7,10-13,15,17,27,36H,5-6,8-9,14H2,1-2H3
InChIKeyJGFVQYWHBXFYIE-UHFFFAOYSA-N
XLogP5.82
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.56
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-(3,5-dimethylimidazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-N-(2,2,2-trifluoroethyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethylimidazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-N-(2,2,2-trifluoroethyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine?
The IUPAC name of 5-(3,5-dimethylimidazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-N-(2,2,2-trifluoroethyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine (CID 122694926) is 5-(3,5-dimethylimidazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-N-(2,2,2-trifluoroethyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine.
What is the SMILES notation for 5-(3,5-dimethylimidazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-N-(2,2,2-trifluoroethyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine?
The canonical SMILES for 5-(3,5-dimethylimidazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-N-(2,2,2-trifluoroethyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine is Cc1ncn(C)c1-c1cnc2c3c(NCC(F)(F)F)cncc3n(C(c3ncccc3F)C3CCOCC3)c2c1.
What is the InChIKey of 5-(3,5-dimethylimidazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-N-(2,2,2-trifluoroethyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine?
The InChIKey is JGFVQYWHBXFYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F4N7O/c1-16-26(38(2)15-37-16)18-10-21-25(35-11-18)23-20(36-14-28(30,31)32)12-33-13-22(23)39(21)27(17-5-8-40-9-6-17)24-19(29)4-3-7-34-24/h3-4,7,10-13,15,17,27,36H,5-6,8-9,14H2,1-2H3.
What are the key properties of 5-(3,5-dimethylimidazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-N-(2,2,2-trifluoroethyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine?
5-(3,5-dimethylimidazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-N-(2,2,2-trifluoroethyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine has a molecular weight of 553.56 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethylimidazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-N-(2,2,2-trifluoroethyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine is sourced from PubChem (CID 122694926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).