8-N-pyridin-2-yl-5-N-(1,1,1-trifluoro-3-methylbutan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

C21H23F3N6O2 — CID 121352372

IUPAC8-N-pyridin-2-yl-5-N-(1,1,1-trifluoro-3-methylbutan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESCC(C)C(NC(=O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)C1CCN2C1)C(F)(F)F
InChIInChI=1S/C21H23F3N6O2/c1-12(2)17(21(22,23)24)28-19(31)14-6-7-15-18(26-14)30(13-8-10-29(15)11-13)20(32)27-16-5-3-4-9-25-16/h3-7,9,12-13,17H,8,10-11H2,1-2H3,(H,28,31)(H,25,27,32)
InChIKeyQDCVKWORHFHHFF-UHFFFAOYSA-N
MW448.45 g/mol
LogP3.42
Rot. Bonds4

About 8-N-pyridin-2-yl-5-N-(1,1,1-trifluoro-3-methylbutan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

8-N-pyridin-2-yl-5-N-(1,1,1-trifluoro-3-methylbutan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (PubChem CID 121352372) has the molecular formula C21H23F3N6O2 and a molecular weight of 448.45 g/mol. Its IUPAC name is 8-N-pyridin-2-yl-5-N-(1,1,1-trifluoro-3-methylbutan-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-pyridin-2-yl-5-N-(1,1,1-trifluoro-3-methylbutan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
PubChem CID121352372
Molecular FormulaC21H23F3N6O2
Molecular Weight448.45 g/mol
Exact Mass448.18
IUPAC Name8-N-pyridin-2-yl-5-N-(1,1,1-trifluoro-3-methylbutan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESCC(C)C(NC(=O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)C1CCN2C1)C(F)(F)F
InChIInChI=1S/C21H23F3N6O2/c1-12(2)17(21(22,23)24)28-19(31)14-6-7-15-18(26-14)30(13-8-10-29(15)11-13)20(32)27-16-5-3-4-9-25-16/h3-7,9,12-13,17H,8,10-11H2,1-2H3,(H,28,31)(H,25,27,32)
InChIKeyQDCVKWORHFHHFF-UHFFFAOYSA-N
XLogP3.42
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 8-N-pyridin-2-yl-5-N-(1,1,1-trifluoro-3-methylbutan-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-pyridin-2-yl-5-N-(1,1,1-trifluoro-3-methylbutan-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-pyridin-2-yl-5-N-(1,1,1-trifluoro-3-methylbutan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (CID 121352372) is 8-N-pyridin-2-yl-5-N-(1,1,1-trifluoro-3-methylbutan-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-pyridin-2-yl-5-N-(1,1,1-trifluoro-3-methylbutan-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-pyridin-2-yl-5-N-(1,1,1-trifluoro-3-methylbutan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is CC(C)C(NC(=O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)C1CCN2C1)C(F)(F)F.
What is the InChIKey of 8-N-pyridin-2-yl-5-N-(1,1,1-trifluoro-3-methylbutan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The InChIKey is QDCVKWORHFHHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6O2/c1-12(2)17(21(22,23)24)28-19(31)14-6-7-15-18(26-14)30(13-8-10-29(15)11-13)20(32)27-16-5-3-4-9-25-16/h3-7,9,12-13,17H,8,10-11H2,1-2H3,(H,28,31)(H,25,27,32).
What are the key properties of 8-N-pyridin-2-yl-5-N-(1,1,1-trifluoro-3-methylbutan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
8-N-pyridin-2-yl-5-N-(1,1,1-trifluoro-3-methylbutan-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 448.45 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-pyridin-2-yl-5-N-(1,1,1-trifluoro-3-methylbutan-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 121352372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).