(9S)-N-[5-(2,3-dihydroxypropoxy)pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide

C24H24F3N7O4 — CID 135370645

About (9S)-N-[5-(2,3-dihydroxypropoxy)pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide

(9S)-N-[5-(2,3-dihydroxypropoxy)pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide (PubChem CID 135370645) has the molecular formula C24H24F3N7O4 and a molecular weight of 531.50 g/mol. Its IUPAC name is (9S)-N-[5-(2,3-dihydroxypropoxy)pyrimidin-2-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: (9S)-N-[5-(2,3-dihydroxypropoxy)pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
• PubChem CID: 135370645
• Molecular Formula: C24H24F3N7O4
• Molecular Weight: 531.50 g/mol
• Exact Mass: 531.18
• IUPAC Name: (9S)-N-[5-(2,3-dihydroxypropoxy)pyrimidin-2-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(Nc1ncc(OCC(O)CO)cn1)N1c2nc(-c3cccc(C(F)(F)F)c3)ncc2N2CCC[C@H]1C2
• InChI: InChI=1S/C24H24F3N7O4/c25-24(26,27)15-4-1-3-14(7-15)20-28-10-19-21(31-20)34(16-5-2-6-33(19)11-16)23(37)32-22-29-8-18(9-30-22)38-13-17(36)12-35/h1,3-4,7-10,16-17,35-36H,2,5-6,11-13H2,(H,29,30,32,37)/t16-,17?/m0/s1
• InChIKey: MJHDIDTZRQAFFT-BHWOMJMDSA-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 (9S)-N-[5-(2,3-dihydroxypropoxy)pyrimidin-2-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 (9S)-N-[5-(2,3-dihydroxypropoxy)pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide (CID 135370645) is (9S)-N-[5-(2,3-dihydroxypropoxy)pyrimidin-2-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 (9S)-N-[5-(2,3-dihydroxypropoxy)pyrimidin-2-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 (9S)-N-[5-(2,3-dihydroxypropoxy)pyrimidin-2-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(Nc1ncc(OCC(O)CO)cn1)N1c2nc(-c3cccc(C(F)(F)F)c3)ncc2N2CCC[C@H]1C2.

What is the InChIKey of (9S)-N-[5-(2,3-dihydroxypropoxy)pyrimidin-2-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 MJHDIDTZRQAFFT-BHWOMJMDSA-N. The full InChI is InChI=1S/C24H24F3N7O4/c25-24(26,27)15-4-1-3-14(7-15)20-28-10-19-21(31-20)34(16-5-2-6-33(19)11-16)23(37)32-22-29-8-18(9-30-22)38-13-17(36)12-35/h1,3-4,7-10,16-17,35-36H,2,5-6,11-13H2,(H,29,30,32,37)/t16-,17?/m0/s1.

What are the key properties of (9S)-N-[5-(2,3-dihydroxypropoxy)pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?

(9S)-N-[5-(2,3-dihydroxypropoxy)pyrimidin-2-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 (9S)-N-[5-(2,3-dihydroxypropoxy)pyrimidin-2-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 135370645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).