8-N-(5-fluoro-2-pyridinyl)-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

C18H16F4N6O2 — CID 121352471

IUPAC8-N-(5-fluoro-2-pyridinyl)-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESO=C(NCC(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1ccc(F)cn1)C1CCN2C1
InChIInChI=1S/C18H16F4N6O2/c19-10-1-4-14(23-7-10)26-17(30)28-11-5-6-27(8-11)13-3-2-12(25-15(13)28)16(29)24-9-18(20,21)22/h1-4,7,11H,5-6,8-9H2,(H,24,29)(H,23,26,30)
InChIKeyJSHOLTZNNSXNTI-UHFFFAOYSA-N
MW424.36 g/mol
LogP2.54
Rot. Bonds3

About 8-N-(5-fluoro-2-pyridinyl)-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

8-N-(5-fluoro-2-pyridinyl)-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (PubChem CID 121352471) has the molecular formula C18H16F4N6O2 and a molecular weight of 424.36 g/mol. Its IUPAC name is 8-N-(5-fluoro-2-pyridinyl)-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide.

Molecular Properties

Compound Name8-N-(5-fluoro-2-pyridinyl)-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
PubChem CID121352471
Molecular FormulaC18H16F4N6O2
Molecular Weight424.36 g/mol
Exact Mass424.13
IUPAC Name8-N-(5-fluoro-2-pyridinyl)-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESO=C(NCC(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1ccc(F)cn1)C1CCN2C1
InChIInChI=1S/C18H16F4N6O2/c19-10-1-4-14(23-7-10)26-17(30)28-11-5-6-27(8-11)13-3-2-12(25-15(13)28)16(29)24-9-18(20,21)22/h1-4,7,11H,5-6,8-9H2,(H,24,29)(H,23,26,30)
InChIKeyJSHOLTZNNSXNTI-UHFFFAOYSA-N
XLogP2.54
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.36
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 8-N-(5-fluoro-2-pyridinyl)-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-N-(5-fluoro-2-pyridinyl)-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The IUPAC name of 8-N-(5-fluoro-2-pyridinyl)-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (CID 121352471) is 8-N-(5-fluoro-2-pyridinyl)-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide.
What is the SMILES notation for 8-N-(5-fluoro-2-pyridinyl)-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The canonical SMILES for 8-N-(5-fluoro-2-pyridinyl)-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is O=C(NCC(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1ccc(F)cn1)C1CCN2C1.
What is the InChIKey of 8-N-(5-fluoro-2-pyridinyl)-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The InChIKey is JSHOLTZNNSXNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F4N6O2/c19-10-1-4-14(23-7-10)26-17(30)28-11-5-6-27(8-11)13-3-2-12(25-15(13)28)16(29)24-9-18(20,21)22/h1-4,7,11H,5-6,8-9H2,(H,24,29)(H,23,26,30).
What are the key properties of 8-N-(5-fluoro-2-pyridinyl)-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
8-N-(5-fluoro-2-pyridinyl)-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide has a molecular weight of 424.36 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-(5-fluoro-2-pyridinyl)-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is sourced from PubChem (CID 121352471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).