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

C20H20F4N6O2 — CID 121352159

IUPAC8-N-(5-fluoro-2-pyridinyl)-5-N-(1,1,1-trifluorobutan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESCCC(NC(=O)c1ccc2c(n1)N(C(=O)Nc1ccc(F)cn1)C1CCN2C1)C(F)(F)F
InChIInChI=1S/C20H20F4N6O2/c1-2-15(20(22,23)24)27-18(31)13-4-5-14-17(26-13)30(12-7-8-29(14)10-12)19(32)28-16-6-3-11(21)9-25-16/h3-6,9,12,15H,2,7-8,10H2,1H3,(H,27,31)(H,25,28,32)
InChIKeyHLJYPCWKGPJLBN-UHFFFAOYSA-N
MW452.41 g/mol
LogP3.32
Rot. Bonds4

About 8-N-(5-fluoro-2-pyridinyl)-5-N-(1,1,1-trifluorobutan-2-yl)-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-(1,1,1-trifluorobutan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (PubChem CID 121352159) has the molecular formula C20H20F4N6O2 and a molecular weight of 452.41 g/mol. Its IUPAC name is 8-N-(5-fluoro-2-pyridinyl)-5-N-(1,1,1-trifluorobutan-2-yl)-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-(1,1,1-trifluorobutan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
PubChem CID121352159
Molecular FormulaC20H20F4N6O2
Molecular Weight452.41 g/mol
Exact Mass452.16
IUPAC Name8-N-(5-fluoro-2-pyridinyl)-5-N-(1,1,1-trifluorobutan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESCCC(NC(=O)c1ccc2c(n1)N(C(=O)Nc1ccc(F)cn1)C1CCN2C1)C(F)(F)F
InChIInChI=1S/C20H20F4N6O2/c1-2-15(20(22,23)24)27-18(31)13-4-5-14-17(26-13)30(12-7-8-29(14)10-12)19(32)28-16-6-3-11(21)9-25-16/h3-6,9,12,15H,2,7-8,10H2,1H3,(H,27,31)(H,25,28,32)
InChIKeyHLJYPCWKGPJLBN-UHFFFAOYSA-N
XLogP3.32
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.41
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 8-N-(5-fluoro-2-pyridinyl)-5-N-(1,1,1-trifluorobutan-2-yl)-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-(1,1,1-trifluorobutan-2-yl)-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-(1,1,1-trifluorobutan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (CID 121352159) is 8-N-(5-fluoro-2-pyridinyl)-5-N-(1,1,1-trifluorobutan-2-yl)-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-(1,1,1-trifluorobutan-2-yl)-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-(1,1,1-trifluorobutan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is CCC(NC(=O)c1ccc2c(n1)N(C(=O)Nc1ccc(F)cn1)C1CCN2C1)C(F)(F)F.
What is the InChIKey of 8-N-(5-fluoro-2-pyridinyl)-5-N-(1,1,1-trifluorobutan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The InChIKey is HLJYPCWKGPJLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4N6O2/c1-2-15(20(22,23)24)27-18(31)13-4-5-14-17(26-13)30(12-7-8-29(14)10-12)19(32)28-16-6-3-11(21)9-25-16/h3-6,9,12,15H,2,7-8,10H2,1H3,(H,27,31)(H,25,28,32).
What are the key properties of 8-N-(5-fluoro-2-pyridinyl)-5-N-(1,1,1-trifluorobutan-2-yl)-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-(1,1,1-trifluorobutan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide has a molecular weight of 452.41 g/mol, XLogP of 3.32, 4 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-(1,1,1-trifluorobutan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is sourced from PubChem (CID 121352159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).