(9S)-N-[6-[(2R)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-N-[5-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-[4-[(2S)-2,3-dihydroxypropoxy]pyrimidin-2-yl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C66H75F9N18O15 — CID 161396665

About (9S)-N-[6-[(2R)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-N-[5-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-[4-[(2S)-2,3-dihydroxypropoxy]pyrimidin-2-yl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-N-[6-[(2R)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-N-[5-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-[4-[(2S)-2,3-dihydroxypropoxy]pyrimidin-2-yl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 161396665) has the molecular formula C66H75F9N18O15 and a molecular weight of 1531.42 g/mol. Its IUPAC name is (9S)-N-[6-[(2R)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-N-[5-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-[4-[(2S)-2,3-dihydroxypropoxy]pyrimidin-2-yl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

• Compound Name: (9S)-N-[6-[(2R)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-N-[5-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-[4-[(2S)-2,3-dihydroxypropoxy]pyrimidin-2-yl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• PubChem CID: 161396665
• Molecular Formula: C66H75F9N18O15
• Molecular Weight: 1531.42 g/mol
• Exact Mass: 1530.55
• IUPAC Name: (9S)-N-[6-[(2R)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-N-[5-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-[4-[(2S)-2,3-dihydroxypropoxy]pyrimidin-2-yl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• SMILES: C[C@@H](CC(=O)c1ccc2c(n1)N(C(=O)Nc1cncc(OC[C@H](O)CO)n1)[C@H]1CCN2C1)C(F)(F)F.C[C@@H](CC(=O)c1ccc2c(n1)N(C(=O)Nc1nccc(OC[C@@H](O)CO)n1)[C@H]1CCN2C1)C(F)(F)F.C[C@@H](NC(=O)c1ccc2c(n1)N(C(=O)Nc1ccc(OC[C@@H](O)CO)cn1)[C@H]1CCN2C1)C(F)(F)F
• InChI: InChI=1S/3C22H25F3N6O5/c1-12(22(23,24)25)27-20(34)16-3-4-17-19(28-16)31(13-6-7-30(17)9-13)21(35)29-18-5-2-15(8-26-18)36-11-14(33)10-32;1-12(22(23,24)25)8-17(34)15-2-3-16-19(27-15)31(13-5-7-30(16)9-13)21(35)29-20-26-6-4-18(28-20)36-11-14(33)10-32;1-12(22(23,24)25)6-17(34)15-2-3-16-20(27-15)31(13-4-5-30(16)9-13)21(35)29-18-7-26-8-19(28-18)36-11-14(33)10-32/h2-5,8,12-14,32-33H,6-7,9-11H2,1H3,(H,27,34)(H,26,29,35);2-4,6,12-14,32-33H,5,7-11H2,1H3,(H,26,28,29,35);2-3,7-8,12-14,32-33H,4-6,9-11H2,1H3,(H,28,29,35)/t12-,13+,14+;12-,13-,14-;12-,13-,14+/m100/s1
• InChIKey: VTRPIJHDGFHFDF-GWLULXQOSA-N
• XLogP: 5.53
• TPSA: 422.17 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 26
• Rotatable Bonds: 23
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1531.42
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

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

The IUPAC name of (9S)-N-[6-[(2R)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-N-[5-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-[4-[(2S)-2,3-dihydroxypropoxy]pyrimidin-2-yl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 161396665) is (9S)-N-[6-[(2R)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-N-[5-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-[4-[(2S)-2,3-dihydroxypropoxy]pyrimidin-2-yl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

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

The canonical SMILES for (9S)-N-[6-[(2R)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-N-[5-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-[4-[(2S)-2,3-dihydroxypropoxy]pyrimidin-2-yl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is C[C@@H](CC(=O)c1ccc2c(n1)N(C(=O)Nc1cncc(OC[C@H](O)CO)n1)[C@H]1CCN2C1)C(F)(F)F.C[C@@H](CC(=O)c1ccc2c(n1)N(C(=O)Nc1nccc(OC[C@@H](O)CO)n1)[C@H]1CCN2C1)C(F)(F)F.C[C@@H](NC(=O)c1ccc2c(n1)N(C(=O)Nc1ccc(OC[C@@H](O)CO)cn1)[C@H]1CCN2C1)C(F)(F)F.

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

The InChIKey is VTRPIJHDGFHFDF-GWLULXQOSA-N. The full InChI is InChI=1S/3C22H25F3N6O5/c1-12(22(23,24)25)27-20(34)16-3-4-17-19(28-16)31(13-6-7-30(17)9-13)21(35)29-18-5-2-15(8-26-18)36-11-14(33)10-32;1-12(22(23,24)25)8-17(34)15-2-3-16-19(27-15)31(13-5-7-30(16)9-13)21(35)29-20-26-6-4-18(28-20)36-11-14(33)10-32;1-12(22(23,24)25)6-17(34)15-2-3-16-20(27-15)31(13-4-5-30(16)9-13)21(35)29-18-7-26-8-19(28-18)36-11-14(33)10-32/h2-5,8,12-14,32-33H,6-7,9-11H2,1H3,(H,27,34)(H,26,29,35);2-4,6,12-14,32-33H,5,7-11H2,1H3,(H,26,28,29,35);2-3,7-8,12-14,32-33H,4-6,9-11H2,1H3,(H,28,29,35)/t12-,13+,14+;12-,13-,14-;12-,13-,14+/m100/s1.

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

(9S)-N-[6-[(2R)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-N-[5-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-[4-[(2S)-2,3-dihydroxypropoxy]pyrimidin-2-yl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 1531.42 g/mol, XLogP of 5.53, 23 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-N-[6-[(2R)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-N-[5-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-[4-[(2S)-2,3-dihydroxypropoxy]pyrimidin-2-yl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 161396665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).