3-methyl-8-N-pyridin-2-yl-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

C20H21F3N6O2 — CID 121352285

IUPAC3-methyl-8-N-pyridin-2-yl-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
SMILESCc1cc(C(=O)NC(C)C(F)(F)F)nc2c1N1CCC(C1)N2C(=O)Nc1ccccn1
InChIInChI=1S/C20H21F3N6O2/c1-11-9-14(18(30)25-12(2)20(21,22)23)26-17-16(11)28-8-6-13(10-28)29(17)19(31)27-15-5-3-4-7-24-15/h3-5,7,9,12-13H,6,8,10H2,1-2H3,(H,25,30)(H,24,27,31)
InChIKeyQTWWLSFRUMNRPG-UHFFFAOYSA-N
MW434.42 g/mol
LogP3.10
Rot. Bonds3

About 3-methyl-8-N-pyridin-2-yl-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

3-methyl-8-N-pyridin-2-yl-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 121352285) has the molecular formula C20H21F3N6O2 and a molecular weight of 434.42 g/mol. Its IUPAC name is 3-methyl-8-N-pyridin-2-yl-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 Name3-methyl-8-N-pyridin-2-yl-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 CID121352285
Molecular FormulaC20H21F3N6O2
Molecular Weight434.42 g/mol
Exact Mass434.17
IUPAC Name3-methyl-8-N-pyridin-2-yl-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
SMILESCc1cc(C(=O)NC(C)C(F)(F)F)nc2c1N1CCC(C1)N2C(=O)Nc1ccccn1
InChIInChI=1S/C20H21F3N6O2/c1-11-9-14(18(30)25-12(2)20(21,22)23)26-17-16(11)28-8-6-13(10-28)29(17)19(31)27-15-5-3-4-7-24-15/h3-5,7,9,12-13H,6,8,10H2,1-2H3,(H,25,30)(H,24,27,31)
InChIKeyQTWWLSFRUMNRPG-UHFFFAOYSA-N
XLogP3.10
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-methyl-8-N-pyridin-2-yl-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 3-methyl-8-N-pyridin-2-yl-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 3-methyl-8-N-pyridin-2-yl-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 121352285) is 3-methyl-8-N-pyridin-2-yl-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 3-methyl-8-N-pyridin-2-yl-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 3-methyl-8-N-pyridin-2-yl-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 Cc1cc(C(=O)NC(C)C(F)(F)F)nc2c1N1CCC(C1)N2C(=O)Nc1ccccn1.
What is the InChIKey of 3-methyl-8-N-pyridin-2-yl-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 QTWWLSFRUMNRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O2/c1-11-9-14(18(30)25-12(2)20(21,22)23)26-17-16(11)28-8-6-13(10-28)29(17)19(31)27-15-5-3-4-7-24-15/h3-5,7,9,12-13H,6,8,10H2,1-2H3,(H,25,30)(H,24,27,31).
What are the key properties of 3-methyl-8-N-pyridin-2-yl-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?
3-methyl-8-N-pyridin-2-yl-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 434.42 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-N-pyridin-2-yl-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 121352285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).