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

C50H51F6N13O8 — CID 159794708

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

(9S)-N-[6-[(2S)-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;(9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]-3-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide (PubChem CID 159794708) has the molecular formula C50H51F6N13O8 and a molecular weight of 1076.03 g/mol. Its IUPAC name is (9S)-N-[6-[(2S)-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;(9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]-3-pyridinyl]-3-methyl-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-[6-[(2S)-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;(9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]-3-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
• PubChem CID: 159794708
• Molecular Formula: C50H51F6N13O8
• Molecular Weight: 1076.03 g/mol
• Exact Mass: 1075.39
• IUPAC Name: (9S)-N-[6-[(2S)-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;(9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]-3-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
• SMILES: Cc1nc(-c2cccc(C(F)(F)F)c2)nc2c1N1CCC[C@@H](C1)N2C(=O)Nc1cncc(OC[C@@H](O)CO)c1.O=C(Nc1cnnc(OC[C@@H](O)CO)c1)N1c2nc(-c3cccc(C(F)(F)F)c3)ncc2N2CCC[C@H]1C2
• InChI: InChI=1S/C26H27F3N6O4.C24H24F3N7O4/c1-15-22-24(33-23(31-15)16-4-2-5-17(8-16)26(27,28)29)35(19-6-3-7-34(22)12-19)25(38)32-18-9-21(11-30-10-18)39-14-20(37)13-36;25-24(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/h2,4-5,8-11,19-20,36-37H,3,6-7,12-14H2,1H3,(H,32,38);1,3-4,7-10,17-18,35-36H,2,5-6,11-13H2,(H,30,32,37)/t19-,20-;17-,18-/m00/s1
• InChIKey: NJADLOXJICZBQG-GYTGUQQTSA-N
• XLogP: 6.32
• TPSA: 260.77 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1076.03
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (9S)-N-[6-[(2S)-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;(9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]-3-pyridinyl]-3-methyl-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-[6-[(2S)-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;(9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]-3-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide (CID 159794708) is (9S)-N-[6-[(2S)-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;(9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]-3-pyridinyl]-3-methyl-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-[6-[(2S)-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;(9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]-3-pyridinyl]-3-methyl-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-[6-[(2S)-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;(9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]-3-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide is Cc1nc(-c2cccc(C(F)(F)F)c2)nc2c1N1CCC[C@@H](C1)N2C(=O)Nc1cncc(OC[C@@H](O)CO)c1.O=C(Nc1cnnc(OC[C@@H](O)CO)c1)N1c2nc(-c3cccc(C(F)(F)F)c3)ncc2N2CCC[C@H]1C2.

What is the InChIKey of (9S)-N-[6-[(2S)-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;(9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]-3-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?

The InChIKey is NJADLOXJICZBQG-GYTGUQQTSA-N. The full InChI is InChI=1S/C26H27F3N6O4.C24H24F3N7O4/c1-15-22-24(33-23(31-15)16-4-2-5-17(8-16)26(27,28)29)35(19-6-3-7-34(22)12-19)25(38)32-18-9-21(11-30-10-18)39-14-20(37)13-36;25-24(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/h2,4-5,8-11,19-20,36-37H,3,6-7,12-14H2,1H3,(H,32,38);1,3-4,7-10,17-18,35-36H,2,5-6,11-13H2,(H,30,32,37)/t19-,20-;17-,18-/m00/s1.

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

(9S)-N-[6-[(2S)-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;(9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]-3-pyridinyl]-3-methyl-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 1076.03 g/mol, XLogP of 6.32, 12 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-N-[6-[(2S)-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;(9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]-3-pyridinyl]-3-methyl-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 159794708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).