2-[(1R,4S)-5-[2-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N,N-dimethylacetamide

C25H27F3N8O2 — CID 53328239

IUPAC2-[(1R,4S)-5-[2-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1C[C@@H]2C[C@@H]1CN2CCOc1ccc(-c2cc3c(nnn3C)c(C#N)n2)cc1C(F)(F)F
InChIInChI=1S/C25H27F3N8O2/c1-33(2)23(37)14-36-13-16-9-17(36)12-35(16)6-7-38-22-5-4-15(8-18(22)25(26,27)28)19-10-21-24(20(11-29)30-19)31-32-34(21)3/h4-5,8,10,16-17H,6-7,9,12-14H2,1-3H3/t16-,17+/m0/s1
InChIKeyABRQAMQYHLIWHW-DLBZAZTESA-N
MW528.54 g/mol
LogP2.15
Rot. Bonds7

About 2-[(1R,4S)-5-[2-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N,N-dimethylacetamide

2-[(1R,4S)-5-[2-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N,N-dimethylacetamide (PubChem CID 53328239) has the molecular formula C25H27F3N8O2 and a molecular weight of 528.54 g/mol. Its IUPAC name is 2-[(1R,4S)-5-[2-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(1R,4S)-5-[2-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N,N-dimethylacetamide
PubChem CID53328239
Molecular FormulaC25H27F3N8O2
Molecular Weight528.54 g/mol
Exact Mass528.22
IUPAC Name2-[(1R,4S)-5-[2-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1C[C@@H]2C[C@@H]1CN2CCOc1ccc(-c2cc3c(nnn3C)c(C#N)n2)cc1C(F)(F)F
InChIInChI=1S/C25H27F3N8O2/c1-33(2)23(37)14-36-13-16-9-17(36)12-35(16)6-7-38-22-5-4-15(8-18(22)25(26,27)28)19-10-21-24(20(11-29)30-19)31-32-34(21)3/h4-5,8,10,16-17H,6-7,9,12-14H2,1-3H3/t16-,17+/m0/s1
InChIKeyABRQAMQYHLIWHW-DLBZAZTESA-N
XLogP2.15
TPSA103.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.54
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4S)-5-[2-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[(1R,4S)-5-[2-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N,N-dimethylacetamide (CID 53328239) is 2-[(1R,4S)-5-[2-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(1R,4S)-5-[2-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(1R,4S)-5-[2-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N,N-dimethylacetamide is CN(C)C(=O)CN1C[C@@H]2C[C@@H]1CN2CCOc1ccc(-c2cc3c(nnn3C)c(C#N)n2)cc1C(F)(F)F.
What is the InChIKey of 2-[(1R,4S)-5-[2-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N,N-dimethylacetamide?
The InChIKey is ABRQAMQYHLIWHW-DLBZAZTESA-N. The full InChI is InChI=1S/C25H27F3N8O2/c1-33(2)23(37)14-36-13-16-9-17(36)12-35(16)6-7-38-22-5-4-15(8-18(22)25(26,27)28)19-10-21-24(20(11-29)30-19)31-32-34(21)3/h4-5,8,10,16-17H,6-7,9,12-14H2,1-3H3/t16-,17+/m0/s1.
What are the key properties of 2-[(1R,4S)-5-[2-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N,N-dimethylacetamide?
2-[(1R,4S)-5-[2-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N,N-dimethylacetamide has a molecular weight of 528.54 g/mol, XLogP of 2.15, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,4S)-5-[2-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 53328239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).