5-(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-11-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C58H58F2N20O2 — CID 160631158

IUPAC5-(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-11-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILES[2H]C([2H])([2H])c1nnn(C)c1-c1ccc2c3ncc(-c4c(C)nnn4C)cc3n(C(c3ncccc3F)C3CCOCC3)c2n1.[2H]C([2H])([2H])c1nnn(C)c1-c1ccc2c3ncc(-c4c(C)nnn4C)cc3n(C(c3ncccc3F)C3CCOCC3)c2n1
InChIInChI=1S/2C29H29FN10O/c2*1-16-26(38(3)36-34-16)19-14-23-24(32-15-19)20-7-8-22(27-17(2)35-37-39(27)4)33-29(20)40(23)28(18-9-12-41-13-10-18)25-21(30)6-5-11-31-25/h2*5-8,11,14-15,18,28H,9-10,12-13H2,1-4H3/i2*2D3
InChIKeyRHYCNVRMPGJRRC-JGRSCJGBSA-N
MW1111.27 g/mol
LogP8.68
Rot. Bonds12

About 5-(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-11-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

5-(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-11-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 160631158) has the molecular formula C58H58F2N20O2 and a molecular weight of 1111.27 g/mol. Its IUPAC name is 5-(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-11-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name5-(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-11-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID160631158
Molecular FormulaC58H58F2N20O2
Molecular Weight1111.27 g/mol
Exact Mass1110.54
IUPAC Name5-(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-11-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILES[2H]C([2H])([2H])c1nnn(C)c1-c1ccc2c3ncc(-c4c(C)nnn4C)cc3n(C(c3ncccc3F)C3CCOCC3)c2n1.[2H]C([2H])([2H])c1nnn(C)c1-c1ccc2c3ncc(-c4c(C)nnn4C)cc3n(C(c3ncccc3F)C3CCOCC3)c2n1
InChIInChI=1S/2C29H29FN10O/c2*1-16-26(38(3)36-34-16)19-14-23-24(32-15-19)20-7-8-22(27-17(2)35-37-39(27)4)33-29(20)40(23)28(18-9-12-41-13-10-18)25-21(30)6-5-11-31-25/h2*5-8,11,14-15,18,28H,9-10,12-13H2,1-4H3/i2*2D3
InChIKeyRHYCNVRMPGJRRC-JGRSCJGBSA-N
XLogP8.68
TPSA228.50 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds12
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001111.27
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Analyze 5-(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-11-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-11-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 5-(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-11-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 160631158) is 5-(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-11-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 5-(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-11-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 5-(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-11-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is [2H]C([2H])([2H])c1nnn(C)c1-c1ccc2c3ncc(-c4c(C)nnn4C)cc3n(C(c3ncccc3F)C3CCOCC3)c2n1.[2H]C([2H])([2H])c1nnn(C)c1-c1ccc2c3ncc(-c4c(C)nnn4C)cc3n(C(c3ncccc3F)C3CCOCC3)c2n1.
What is the InChIKey of 5-(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-11-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is RHYCNVRMPGJRRC-JGRSCJGBSA-N. The full InChI is InChI=1S/2C29H29FN10O/c2*1-16-26(38(3)36-34-16)19-14-23-24(32-15-19)20-7-8-22(27-17(2)35-37-39(27)4)33-29(20)40(23)28(18-9-12-41-13-10-18)25-21(30)6-5-11-31-25/h2*5-8,11,14-15,18,28H,9-10,12-13H2,1-4H3/i2*2D3.
What are the key properties of 5-(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-11-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
5-(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-11-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 1111.27 g/mol, XLogP of 8.68, 12 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-11-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 160631158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).