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

C20H20F4N6O2 — CID 140824620

About 8-N-(5-fluoro-3-methyl-2-pyridinyl)-5-N-[(2R)-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-(5-fluoro-3-methyl-2-pyridinyl)-5-N-[(2R)-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 140824620) has the molecular formula C20H20F4N6O2 and a molecular weight of 452.41 g/mol. Its IUPAC name is 8-N-(5-fluoro-3-methyl-2-pyridinyl)-5-N-[(2R)-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 Name: 8-N-(5-fluoro-3-methyl-2-pyridinyl)-5-N-[(2R)-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: 140824620
• Molecular Formula: C20H20F4N6O2
• Molecular Weight: 452.41 g/mol
• Exact Mass: 452.16
• IUPAC Name: 8-N-(5-fluoro-3-methyl-2-pyridinyl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
• SMILES: Cc1cc(F)cnc1NC(=O)N1c2nc(C(=O)N[C@H](C)C(F)(F)F)ccc2N2CCC1C2
• InChI: InChI=1S/C20H20F4N6O2/c1-10-7-12(21)8-25-16(10)28-19(32)30-13-5-6-29(9-13)15-4-3-14(27-17(15)30)18(31)26-11(2)20(22,23)24/h3-4,7-8,11,13H,5-6,9H2,1-2H3,(H,26,31)(H,25,28,32)/t11-,13?/m1/s1
• InChIKey: UDNNFMSRQBGRMS-JTDNENJMSA-N
• XLogP: 3.24
• TPSA: 90.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.41
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-N-(5-fluoro-3-methyl-2-pyridinyl)-5-N-[(2R)-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-(5-fluoro-3-methyl-2-pyridinyl)-5-N-[(2R)-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 140824620) is 8-N-(5-fluoro-3-methyl-2-pyridinyl)-5-N-[(2R)-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-(5-fluoro-3-methyl-2-pyridinyl)-5-N-[(2R)-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-(5-fluoro-3-methyl-2-pyridinyl)-5-N-[(2R)-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(F)cnc1NC(=O)N1c2nc(C(=O)N[C@H](C)C(F)(F)F)ccc2N2CCC1C2.

What is the InChIKey of 8-N-(5-fluoro-3-methyl-2-pyridinyl)-5-N-[(2R)-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 UDNNFMSRQBGRMS-JTDNENJMSA-N. The full InChI is InChI=1S/C20H20F4N6O2/c1-10-7-12(21)8-25-16(10)28-19(32)30-13-5-6-29(9-13)15-4-3-14(27-17(15)30)18(31)26-11(2)20(22,23)24/h3-4,7-8,11,13H,5-6,9H2,1-2H3,(H,26,31)(H,25,28,32)/t11-,13?/m1/s1.

What are the key properties of 8-N-(5-fluoro-3-methyl-2-pyridinyl)-5-N-[(2R)-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-(5-fluoro-3-methyl-2-pyridinyl)-5-N-[(2R)-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 452.41 g/mol, XLogP of 3.24, 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-3-methyl-2-pyridinyl)-5-N-[(2R)-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 140824620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).