8-N-[6-[(2R)-2,3-dihydroxypropoxy]-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

C22H25F3N6O5 — CID 140824689

About 8-N-[6-[(2R)-2,3-dihydroxypropoxy]-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-[6-[(2R)-2,3-dihydroxypropoxy]-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 140824689) has the molecular formula C22H25F3N6O5 and a molecular weight of 510.47 g/mol. Its IUPAC name is 8-N-[6-[(2R)-2,3-dihydroxypropoxy]-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-[6-[(2R)-2,3-dihydroxypropoxy]-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: 140824689
• Molecular Formula: C22H25F3N6O5
• Molecular Weight: 510.47 g/mol
• Exact Mass: 510.18
• IUPAC Name: 8-N-[6-[(2R)-2,3-dihydroxypropoxy]-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: C[C@@H](NC(=O)c1ccc2c(n1)N(C(=O)Nc1cccc(OC[C@H](O)CO)n1)C1CCN2C1)C(F)(F)F
• InChI: InChI=1S/C22H25F3N6O5/c1-12(22(23,24)25)26-20(34)15-5-6-16-19(27-15)31(13-7-8-30(16)9-13)21(35)29-17-3-2-4-18(28-17)36-11-14(33)10-32/h2-6,12-14,32-33H,7-11H2,1H3,(H,26,34)(H,28,29,35)/t12-,13?,14-/m1/s1
• InChIKey: MSRYDXJQGIWKGZ-WYAMFQBQSA-N
• XLogP: 1.52
• TPSA: 140.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.47
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-N-[6-[(2R)-2,3-dihydroxypropoxy]-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-[6-[(2R)-2,3-dihydroxypropoxy]-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 140824689) is 8-N-[6-[(2R)-2,3-dihydroxypropoxy]-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-[6-[(2R)-2,3-dihydroxypropoxy]-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-[6-[(2R)-2,3-dihydroxypropoxy]-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 C[C@@H](NC(=O)c1ccc2c(n1)N(C(=O)Nc1cccc(OC[C@H](O)CO)n1)C1CCN2C1)C(F)(F)F.

What is the InChIKey of 8-N-[6-[(2R)-2,3-dihydroxypropoxy]-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 MSRYDXJQGIWKGZ-WYAMFQBQSA-N. The full InChI is InChI=1S/C22H25F3N6O5/c1-12(22(23,24)25)26-20(34)15-5-6-16-19(27-15)31(13-7-8-30(16)9-13)21(35)29-17-3-2-4-18(28-17)36-11-14(33)10-32/h2-6,12-14,32-33H,7-11H2,1H3,(H,26,34)(H,28,29,35)/t12-,13?,14-/m1/s1.

What are the key properties of 8-N-[6-[(2R)-2,3-dihydroxypropoxy]-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-[6-[(2R)-2,3-dihydroxypropoxy]-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 510.47 g/mol, XLogP of 1.52, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-N-[6-[(2R)-2,3-dihydroxypropoxy]-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 140824689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).