(1S,2S,8R,9R)-6-oxo-11-(pyrimidin-2-ylmethyl)-N-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide

C19H24F3N5O2 — CID 171992202

IUPAC(1S,2S,8R,9R)-6-oxo-11-(pyrimidin-2-ylmethyl)-N-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
SMILESO=C(NCC(F)(F)F)[C@H]1[C@@H]2C[C@@H](CN(Cc3ncccn3)C2)[C@@H]2CCCC(=O)N21
InChIInChI=1S/C19H24F3N5O2/c20-19(21,22)11-25-18(29)17-13-7-12(14-3-1-4-16(28)27(14)17)8-26(9-13)10-15-23-5-2-6-24-15/h2,5-6,12-14,17H,1,3-4,7-11H2,(H,25,29)/t12-,13+,14-,17+/m0/s1
InChIKeyPVVJMJQGWXRGLI-QDEZUTFSSA-N
MW411.43 g/mol
LogP1.36
Rot. Bonds4

About (1S,2S,8R,9R)-6-oxo-11-(pyrimidin-2-ylmethyl)-N-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide

(1S,2S,8R,9R)-6-oxo-11-(pyrimidin-2-ylmethyl)-N-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide (PubChem CID 171992202) has the molecular formula C19H24F3N5O2 and a molecular weight of 411.43 g/mol. Its IUPAC name is (1S,2S,8R,9R)-6-oxo-11-(pyrimidin-2-ylmethyl)-N-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide.

Molecular Properties

Compound Name(1S,2S,8R,9R)-6-oxo-11-(pyrimidin-2-ylmethyl)-N-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
PubChem CID171992202
Molecular FormulaC19H24F3N5O2
Molecular Weight411.43 g/mol
Exact Mass411.19
IUPAC Name(1S,2S,8R,9R)-6-oxo-11-(pyrimidin-2-ylmethyl)-N-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
SMILESO=C(NCC(F)(F)F)[C@H]1[C@@H]2C[C@@H](CN(Cc3ncccn3)C2)[C@@H]2CCCC(=O)N21
InChIInChI=1S/C19H24F3N5O2/c20-19(21,22)11-25-18(29)17-13-7-12(14-3-1-4-16(28)27(14)17)8-26(9-13)10-15-23-5-2-6-24-15/h2,5-6,12-14,17H,1,3-4,7-11H2,(H,25,29)/t12-,13+,14-,17+/m0/s1
InChIKeyPVVJMJQGWXRGLI-QDEZUTFSSA-N
XLogP1.36
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,2S,8R,9R)-6-oxo-11-(pyrimidin-2-ylmethyl)-N-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,8R,9R)-6-oxo-11-(pyrimidin-2-ylmethyl)-N-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide?
The IUPAC name of (1S,2S,8R,9R)-6-oxo-11-(pyrimidin-2-ylmethyl)-N-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide (CID 171992202) is (1S,2S,8R,9R)-6-oxo-11-(pyrimidin-2-ylmethyl)-N-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide.
What is the SMILES notation for (1S,2S,8R,9R)-6-oxo-11-(pyrimidin-2-ylmethyl)-N-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide?
The canonical SMILES for (1S,2S,8R,9R)-6-oxo-11-(pyrimidin-2-ylmethyl)-N-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide is O=C(NCC(F)(F)F)[C@H]1[C@@H]2C[C@@H](CN(Cc3ncccn3)C2)[C@@H]2CCCC(=O)N21.
What is the InChIKey of (1S,2S,8R,9R)-6-oxo-11-(pyrimidin-2-ylmethyl)-N-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide?
The InChIKey is PVVJMJQGWXRGLI-QDEZUTFSSA-N. The full InChI is InChI=1S/C19H24F3N5O2/c20-19(21,22)11-25-18(29)17-13-7-12(14-3-1-4-16(28)27(14)17)8-26(9-13)10-15-23-5-2-6-24-15/h2,5-6,12-14,17H,1,3-4,7-11H2,(H,25,29)/t12-,13+,14-,17+/m0/s1.
What are the key properties of (1S,2S,8R,9R)-6-oxo-11-(pyrimidin-2-ylmethyl)-N-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide?
(1S,2S,8R,9R)-6-oxo-11-(pyrimidin-2-ylmethyl)-N-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide has a molecular weight of 411.43 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,8R,9R)-6-oxo-11-(pyrimidin-2-ylmethyl)-N-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide is sourced from PubChem (CID 171992202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).