N-[6-[(2R)-2,3-dihydroxypropoxy]pyridazin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide

C24H24F3N7O4 — CID 140938724

About N-[6-[(2R)-2,3-dihydroxypropoxy]pyridazin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide

N-[6-[(2R)-2,3-dihydroxypropoxy]pyridazin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide (PubChem CID 140938724) has the molecular formula C24H24F3N7O4 and a molecular weight of 531.50 g/mol. Its IUPAC name is N-[6-[(2R)-2,3-dihydroxypropoxy]pyridazin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide.

Molecular Properties

• Compound Name: N-[6-[(2R)-2,3-dihydroxypropoxy]pyridazin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
• PubChem CID: 140938724
• Molecular Formula: C24H24F3N7O4
• Molecular Weight: 531.50 g/mol
• Exact Mass: 531.18
• IUPAC Name: N-[6-[(2R)-2,3-dihydroxypropoxy]pyridazin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
• SMILES: O=C(Nc1cnnc(OC[C@H](O)CO)c1)N1c2nc(-c3cccc(C(F)(F)F)c3)ncc2N2CCCC1C2
• InChI: InChI=1S/C24H24F3N7O4/c25-24(26,27)15-4-1-3-14(7-15)21-28-10-19-22(31-21)34(17-5-2-6-33(19)11-17)23(37)30-16-8-20(32-29-9-16)38-13-18(36)12-35/h1,3-4,7-10,17-18,35-36H,2,5-6,11-13H2,(H,30,32,37)/t17?,18-/m1/s1
• InChIKey: WMEYPCSALQUCAF-QRWMCTBCSA-N
• XLogP: 2.71
• TPSA: 136.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.50
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[6-[(2R)-2,3-dihydroxypropoxy]pyridazin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?

The IUPAC name of N-[6-[(2R)-2,3-dihydroxypropoxy]pyridazin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide (CID 140938724) is N-[6-[(2R)-2,3-dihydroxypropoxy]pyridazin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide.

What is the SMILES notation for N-[6-[(2R)-2,3-dihydroxypropoxy]pyridazin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?

The canonical SMILES for N-[6-[(2R)-2,3-dihydroxypropoxy]pyridazin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide is O=C(Nc1cnnc(OC[C@H](O)CO)c1)N1c2nc(-c3cccc(C(F)(F)F)c3)ncc2N2CCCC1C2.

What is the InChIKey of N-[6-[(2R)-2,3-dihydroxypropoxy]pyridazin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?

The InChIKey is WMEYPCSALQUCAF-QRWMCTBCSA-N. The full InChI is InChI=1S/C24H24F3N7O4/c25-24(26,27)15-4-1-3-14(7-15)21-28-10-19-22(31-21)34(17-5-2-6-33(19)11-17)23(37)30-16-8-20(32-29-9-16)38-13-18(36)12-35/h1,3-4,7-10,17-18,35-36H,2,5-6,11-13H2,(H,30,32,37)/t17?,18-/m1/s1.

What are the key properties of N-[6-[(2R)-2,3-dihydroxypropoxy]pyridazin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?

N-[6-[(2R)-2,3-dihydroxypropoxy]pyridazin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide has a molecular weight of 531.50 g/mol, XLogP of 2.71, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[(2R)-2,3-dihydroxypropoxy]pyridazin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide is sourced from PubChem (CID 140938724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).