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

C56H54F8N14O2 — CID 158474139

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.Cc1ncn(C)c1-c1cnc2c3c(NCC(F)(F)F)cncc3n(C(c3ncccc3F)C3CCOCC3)c2c1
InChIInChI=1S/2C28H27F4N7O/c2*1-16-26(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/h2*3-4,7,10-13,15,17,27,36H,5-6,8-9,14H2,1-2H3
InChIKeyHGSLKLLNFVDKRB-UHFFFAOYSA-N
MW1107.13 g/mol
LogP11.64
Rot. Bonds12

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 158474139) has the molecular formula C56H54F8N14O2 and a molecular weight of 1107.13 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 CID158474139
Molecular FormulaC56H54F8N14O2
Molecular Weight1107.13 g/mol
Exact Mass1106.44
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.Cc1ncn(C)c1-c1cnc2c3c(NCC(F)(F)F)cncc3n(C(c3ncccc3F)C3CCOCC3)c2c1
InChIInChI=1S/2C28H27F4N7O/c2*1-16-26(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/h2*3-4,7,10-13,15,17,27,36H,5-6,8-9,14H2,1-2H3
InChIKeyHGSLKLLNFVDKRB-UHFFFAOYSA-N
XLogP11.64
TPSA165.36 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001107.13
LogP ≤ 511.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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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Related Compounds

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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
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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 158474139) 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.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 HGSLKLLNFVDKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H27F4N7O/c2*1-16-26(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/h2*3-4,7,10-13,15,17,27,36H,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 1107.13 g/mol, XLogP of 11.64, 12 rotatable bonds, 2 hydrogen bond donors, and 16 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 158474139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).