5-amino-11-methyl-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide

C18H18F3N7O2 — CID 90409024

IUPAC5-amino-11-methyl-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide
SMILESCN1CCc2nc3c(C(=O)Nc4cnccc4OCC(F)(F)F)c(N)nn3cc2C1
InChIInChI=1S/C18H18F3N7O2/c1-27-5-3-11-10(7-27)8-28-16(24-11)14(15(22)26-28)17(29)25-12-6-23-4-2-13(12)30-9-18(19,20)21/h2,4,6,8H,3,5,7,9H2,1H3,(H2,22,26)(H,25,29)
InChIKeyXDXLIFDGYCWNML-UHFFFAOYSA-N
MW421.38 g/mol
LogP1.89
Rot. Bonds4

About 5-amino-11-methyl-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide

5-amino-11-methyl-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide (PubChem CID 90409024) has the molecular formula C18H18F3N7O2 and a molecular weight of 421.38 g/mol. Its IUPAC name is 5-amino-11-methyl-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide.

Molecular Properties

Compound Name5-amino-11-methyl-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide
PubChem CID90409024
Molecular FormulaC18H18F3N7O2
Molecular Weight421.38 g/mol
Exact Mass421.15
IUPAC Name5-amino-11-methyl-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide
SMILESCN1CCc2nc3c(C(=O)Nc4cnccc4OCC(F)(F)F)c(N)nn3cc2C1
InChIInChI=1S/C18H18F3N7O2/c1-27-5-3-11-10(7-27)8-28-16(24-11)14(15(22)26-28)17(29)25-12-6-23-4-2-13(12)30-9-18(19,20)21/h2,4,6,8H,3,5,7,9H2,1H3,(H2,22,26)(H,25,29)
InChIKeyXDXLIFDGYCWNML-UHFFFAOYSA-N
XLogP1.89
TPSA110.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-amino-11-methyl-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide?
The IUPAC name of 5-amino-11-methyl-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide (CID 90409024) is 5-amino-11-methyl-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide.
What is the SMILES notation for 5-amino-11-methyl-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide?
The canonical SMILES for 5-amino-11-methyl-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide is CN1CCc2nc3c(C(=O)Nc4cnccc4OCC(F)(F)F)c(N)nn3cc2C1.
What is the InChIKey of 5-amino-11-methyl-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide?
The InChIKey is XDXLIFDGYCWNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N7O2/c1-27-5-3-11-10(7-27)8-28-16(24-11)14(15(22)26-28)17(29)25-12-6-23-4-2-13(12)30-9-18(19,20)21/h2,4,6,8H,3,5,7,9H2,1H3,(H2,22,26)(H,25,29).
What are the key properties of 5-amino-11-methyl-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide?
5-amino-11-methyl-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide has a molecular weight of 421.38 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-11-methyl-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide is sourced from PubChem (CID 90409024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).