8-N-[4-(triazol-1-yl)-2-pyridinyl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

C21H20F3N9O2 — CID 121352472

IUPAC8-N-[4-(triazol-1-yl)-2-pyridinyl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESCC(NC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(-n3ccnn3)ccn1)C1CCN2C1)C(F)(F)F
InChIInChI=1S/C21H20F3N9O2/c1-12(21(22,23)24)27-19(34)15-2-3-16-18(28-15)33(14-5-8-31(16)11-14)20(35)29-17-10-13(4-6-25-17)32-9-7-26-30-32/h2-4,6-7,9-10,12,14H,5,8,11H2,1H3,(H,27,34)(H,25,29,35)
InChIKeyLZYXPQJUGGEEMS-UHFFFAOYSA-N
MW487.45 g/mol
LogP2.37
Rot. Bonds4

About 8-N-[4-(triazol-1-yl)-2-pyridinyl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

8-N-[4-(triazol-1-yl)-2-pyridinyl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (PubChem CID 121352472) has the molecular formula C21H20F3N9O2 and a molecular weight of 487.45 g/mol. Its IUPAC name is 8-N-[4-(triazol-1-yl)-2-pyridinyl]-5-N-(1,1,1-trifluoropropan-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-[4-(triazol-1-yl)-2-pyridinyl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
PubChem CID121352472
Molecular FormulaC21H20F3N9O2
Molecular Weight487.45 g/mol
Exact Mass487.17
IUPAC Name8-N-[4-(triazol-1-yl)-2-pyridinyl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESCC(NC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(-n3ccnn3)ccn1)C1CCN2C1)C(F)(F)F
InChIInChI=1S/C21H20F3N9O2/c1-12(21(22,23)24)27-19(34)15-2-3-16-18(28-15)33(14-5-8-31(16)11-14)20(35)29-17-10-13(4-6-25-17)32-9-7-26-30-32/h2-4,6-7,9-10,12,14H,5,8,11H2,1H3,(H,27,34)(H,25,29,35)
InChIKeyLZYXPQJUGGEEMS-UHFFFAOYSA-N
XLogP2.37
TPSA121.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.45
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 8-N-[4-(triazol-1-yl)-2-pyridinyl]-5-N-(1,1,1-trifluoropropan-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-[4-(triazol-1-yl)-2-pyridinyl]-5-N-(1,1,1-trifluoropropan-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-[4-(triazol-1-yl)-2-pyridinyl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (CID 121352472) is 8-N-[4-(triazol-1-yl)-2-pyridinyl]-5-N-(1,1,1-trifluoropropan-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-[4-(triazol-1-yl)-2-pyridinyl]-5-N-(1,1,1-trifluoropropan-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-[4-(triazol-1-yl)-2-pyridinyl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is CC(NC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(-n3ccnn3)ccn1)C1CCN2C1)C(F)(F)F.
What is the InChIKey of 8-N-[4-(triazol-1-yl)-2-pyridinyl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The InChIKey is LZYXPQJUGGEEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N9O2/c1-12(21(22,23)24)27-19(34)15-2-3-16-18(28-15)33(14-5-8-31(16)11-14)20(35)29-17-10-13(4-6-25-17)32-9-7-26-30-32/h2-4,6-7,9-10,12,14H,5,8,11H2,1H3,(H,27,34)(H,25,29,35).
What are the key properties of 8-N-[4-(triazol-1-yl)-2-pyridinyl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
8-N-[4-(triazol-1-yl)-2-pyridinyl]-5-N-(1,1,1-trifluoropropan-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 487.45 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-[4-(triazol-1-yl)-2-pyridinyl]-5-N-(1,1,1-trifluoropropan-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 121352472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).