8-N-[6-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide

C22H26F3N7O5 — CID 140938707

About 8-N-[6-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide

8-N-[6-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide (PubChem CID 140938707) has the molecular formula C22H26F3N7O5 and a molecular weight of 525.49 g/mol. Its IUPAC name is 8-N-[6-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide.

Molecular Properties

• Compound Name: 8-N-[6-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide
• PubChem CID: 140938707
• Molecular Formula: C22H26F3N7O5
• Molecular Weight: 525.49 g/mol
• Exact Mass: 525.19
• IUPAC Name: 8-N-[6-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide
• SMILES: C[C@@H](NC(=O)c1ncc2c(n1)N(C(=O)Nc1cccc(OC[C@@H](O)CO)n1)C1CCCN2C1)C(F)(F)F
• InChI: InChI=1S/C22H26F3N7O5/c1-12(22(23,24)25)27-20(35)18-26-8-15-19(30-18)32(13-4-3-7-31(15)9-13)21(36)29-16-5-2-6-17(28-16)37-11-14(34)10-33/h2,5-6,8,12-14,33-34H,3-4,7,9-11H2,1H3,(H,27,35)(H,28,29,36)/t12-,13?,14+/m1/s1
• InChIKey: WAOLOSIIUJSBSM-YIOYIWSBSA-N
• XLogP: 1.31
• TPSA: 153.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.49
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-N-[6-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide?

The IUPAC name of 8-N-[6-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide (CID 140938707) is 8-N-[6-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide.

What is the SMILES notation for 8-N-[6-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide?

The canonical SMILES for 8-N-[6-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide is C[C@@H](NC(=O)c1ncc2c(n1)N(C(=O)Nc1cccc(OC[C@@H](O)CO)n1)C1CCCN2C1)C(F)(F)F.

What is the InChIKey of 8-N-[6-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide?

The InChIKey is WAOLOSIIUJSBSM-YIOYIWSBSA-N. The full InChI is InChI=1S/C22H26F3N7O5/c1-12(22(23,24)25)27-20(35)18-26-8-15-19(30-18)32(13-4-3-7-31(15)9-13)21(36)29-16-5-2-6-17(28-16)37-11-14(34)10-33/h2,5-6,8,12-14,33-34H,3-4,7,9-11H2,1H3,(H,27,35)(H,28,29,36)/t12-,13?,14+/m1/s1.

What are the key properties of 8-N-[6-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide?

8-N-[6-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide has a molecular weight of 525.49 g/mol, XLogP of 1.31, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-N-[6-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide is sourced from PubChem (CID 140938707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).