(9S)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluorobutan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[(4S)-5,5,5-trifluoro-4-hydroxypentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C69H79F9N16O17 — CID 159376861

About (9S)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluorobutan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[(4S)-5,5,5-trifluoro-4-hydroxypentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluorobutan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[(4S)-5,5,5-trifluoro-4-hydroxypentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 159376861) has the molecular formula C69H79F9N16O17 and a molecular weight of 1575.47 g/mol. Its IUPAC name is (9S)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluorobutan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[(4S)-5,5,5-trifluoro-4-hydroxypentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

• Compound Name: (9S)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluorobutan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[(4S)-5,5,5-trifluoro-4-hydroxypentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• PubChem CID: 159376861
• Molecular Formula: C69H79F9N16O17
• Molecular Weight: 1575.47 g/mol
• Exact Mass: 1574.57
• IUPAC Name: (9S)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluorobutan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[(4S)-5,5,5-trifluoro-4-hydroxypentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• SMILES: CC[C@@H](NC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(OC[C@H](O)CO)ccn1)[C@H]1CCN2C1)C(F)(F)F.O=C(CC[C@H](O)C(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1cc(OC[C@H](O)CO)ccn1)[C@H]1CCN2C1.O=C(C[C@H](CO)C(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1cc(OC[C@H](O)CO)ccn1)[C@H]1CCN2C1
• InChI: InChI=1S/C23H27F3N6O5.2C23H26F3N5O6/c1-2-18(23(24,25)26)29-21(35)16-3-4-17-20(28-16)32(13-6-8-31(17)10-13)22(36)30-19-9-15(5-7-27-19)37-12-14(34)11-33;24-23(25,26)13(10-32)7-19(35)17-1-2-18-21(28-17)31(14-4-6-30(18)9-14)22(36)29-20-8-16(3-5-27-20)37-12-15(34)11-33;24-23(25,26)19(35)4-3-18(34)16-1-2-17-21(28-16)31(13-6-8-30(17)10-13)22(36)29-20-9-15(5-7-27-20)37-12-14(33)11-32/h3-5,7,9,13-14,18,33-34H,2,6,8,10-12H2,1H3,(H,29,35)(H,27,30,36);1-3,5,8,13-15,32-34H,4,6-7,9-12H2,(H,27,29,36);1-2,5,7,9,13-14,19,32-33,35H,3-4,6,8,10-12H2,(H,27,29,36)/t13-,14+,18+;13-,14+,15-;13-,14+,19-/m010/s1
• InChIKey: LKKUZSLJJRADHZ-DPZFLVAHSA-N
• XLogP: 5.22
• TPSA: 436.85 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 26
• Rotatable Bonds: 26
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1575.47
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of (9S)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluorobutan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[(4S)-5,5,5-trifluoro-4-hydroxypentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The IUPAC name of (9S)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluorobutan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[(4S)-5,5,5-trifluoro-4-hydroxypentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 159376861) is (9S)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluorobutan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[(4S)-5,5,5-trifluoro-4-hydroxypentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

What is the SMILES notation for (9S)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluorobutan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[(4S)-5,5,5-trifluoro-4-hydroxypentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The canonical SMILES for (9S)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluorobutan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[(4S)-5,5,5-trifluoro-4-hydroxypentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is CC[C@@H](NC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(OC[C@H](O)CO)ccn1)[C@H]1CCN2C1)C(F)(F)F.O=C(CC[C@H](O)C(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1cc(OC[C@H](O)CO)ccn1)[C@H]1CCN2C1.O=C(C[C@H](CO)C(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1cc(OC[C@H](O)CO)ccn1)[C@H]1CCN2C1.

What is the InChIKey of (9S)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluorobutan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[(4S)-5,5,5-trifluoro-4-hydroxypentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The InChIKey is LKKUZSLJJRADHZ-DPZFLVAHSA-N. The full InChI is InChI=1S/C23H27F3N6O5.2C23H26F3N5O6/c1-2-18(23(24,25)26)29-21(35)16-3-4-17-20(28-16)32(13-6-8-31(17)10-13)22(36)30-19-9-15(5-7-27-19)37-12-14(34)11-33;24-23(25,26)13(10-32)7-19(35)17-1-2-18-21(28-17)31(14-4-6-30(18)9-14)22(36)29-20-8-16(3-5-27-20)37-12-15(34)11-33;24-23(25,26)19(35)4-3-18(34)16-1-2-17-21(28-16)31(13-6-8-30(17)10-13)22(36)29-20-9-15(5-7-27-20)37-12-14(33)11-32/h3-5,7,9,13-14,18,33-34H,2,6,8,10-12H2,1H3,(H,29,35)(H,27,30,36);1-3,5,8,13-15,32-34H,4,6-7,9-12H2,(H,27,29,36);1-2,5,7,9,13-14,19,32-33,35H,3-4,6,8,10-12H2,(H,27,29,36)/t13-,14+,18+;13-,14+,15-;13-,14+,19-/m010/s1.

What are the key properties of (9S)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluorobutan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[(4S)-5,5,5-trifluoro-4-hydroxypentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

(9S)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluorobutan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[(4S)-5,5,5-trifluoro-4-hydroxypentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 1575.47 g/mol, XLogP of 5.22, 26 rotatable bonds, 12 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluorobutan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[(4S)-5,5,5-trifluoro-4-hydroxypentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 159376861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).