(9S)-5-[(4R)-4-amino-5,5,5-trifluoropentanoyl]-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[5-[(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)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(1H-imidazol-2-yl)propanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C69H79F6N19O15 — CID 158882603

About (9S)-5-[(4R)-4-amino-5,5,5-trifluoropentanoyl]-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[5-[(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)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(1H-imidazol-2-yl)propanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-5-[(4R)-4-amino-5,5,5-trifluoropentanoyl]-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[5-[(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)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(1H-imidazol-2-yl)propanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 158882603) has the molecular formula C69H79F6N19O15 and a molecular weight of 1528.50 g/mol. Its IUPAC name is (9S)-5-[(4R)-4-amino-5,5,5-trifluoropentanoyl]-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[5-[(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)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(1H-imidazol-2-yl)propanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

• Compound Name: (9S)-5-[(4R)-4-amino-5,5,5-trifluoropentanoyl]-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[5-[(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)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(1H-imidazol-2-yl)propanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• PubChem CID: 158882603
• Molecular Formula: C69H79F6N19O15
• Molecular Weight: 1528.50 g/mol
• Exact Mass: 1527.59
• IUPAC Name: (9S)-5-[(4R)-4-amino-5,5,5-trifluoropentanoyl]-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[5-[(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)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(1H-imidazol-2-yl)propanoyl]-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)Nc1cnc(OC[C@H](O)CO)cn1)[C@H]1CCN2C1)C(F)(F)F.N[C@H](CCC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(OC[C@H](O)CO)ccn1)[C@H]1CCN2C1)C(F)(F)F.O=C(CCc1ncc[nH]1)c1ccc2c(n1)N(C(=O)Nc1cc(OC[C@H](O)CO)ccn1)[C@H]1CCN2C1
• InChI: InChI=1S/C24H27N7O5.C23H27F3N6O5.C22H25F3N6O5/c32-13-16(33)14-36-17-5-7-25-22(11-17)29-24(35)31-15-6-10-30(12-15)19-2-1-18(28-23(19)31)20(34)3-4-21-26-8-9-27-21;24-23(25,26)19(27)4-3-18(35)16-1-2-17-21(29-16)32(13-6-8-31(17)10-13)22(36)30-20-9-15(5-7-28-20)37-12-14(34)11-33;1-12(22(23,24)25)6-17(34)15-2-3-16-20(28-15)31(13-4-5-30(16)9-13)21(35)29-18-7-27-19(8-26-18)36-11-14(33)10-32/h1-2,5,7-9,11,15-16,32-33H,3-4,6,10,12-14H2,(H,26,27)(H,25,29,35);1-2,5,7,9,13-14,19,33-34H,3-4,6,8,10-12,27H2,(H,28,30,36);2-3,7-8,12-14,32-33H,4-6,9-11H2,1H3,(H,26,29,35)/t15-,16+;13-,14+,19+;12-,13-,14+/m000/s1
• InChIKey: JDFGHZOSRUAXBP-HURYXQRNSA-N
• XLogP: 5.08
• TPSA: 451.95 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 27
• Rotatable Bonds: 26
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1528.50
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of (9S)-5-[(4R)-4-amino-5,5,5-trifluoropentanoyl]-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[5-[(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)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(1H-imidazol-2-yl)propanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The IUPAC name of (9S)-5-[(4R)-4-amino-5,5,5-trifluoropentanoyl]-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[5-[(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)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(1H-imidazol-2-yl)propanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 158882603) is (9S)-5-[(4R)-4-amino-5,5,5-trifluoropentanoyl]-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[5-[(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)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(1H-imidazol-2-yl)propanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

What is the SMILES notation for (9S)-5-[(4R)-4-amino-5,5,5-trifluoropentanoyl]-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[5-[(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)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(1H-imidazol-2-yl)propanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The canonical SMILES for (9S)-5-[(4R)-4-amino-5,5,5-trifluoropentanoyl]-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[5-[(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)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(1H-imidazol-2-yl)propanoyl]-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)Nc1cnc(OC[C@H](O)CO)cn1)[C@H]1CCN2C1)C(F)(F)F.N[C@H](CCC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(OC[C@H](O)CO)ccn1)[C@H]1CCN2C1)C(F)(F)F.O=C(CCc1ncc[nH]1)c1ccc2c(n1)N(C(=O)Nc1cc(OC[C@H](O)CO)ccn1)[C@H]1CCN2C1.

What is the InChIKey of (9S)-5-[(4R)-4-amino-5,5,5-trifluoropentanoyl]-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[5-[(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)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(1H-imidazol-2-yl)propanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The InChIKey is JDFGHZOSRUAXBP-HURYXQRNSA-N. The full InChI is InChI=1S/C24H27N7O5.C23H27F3N6O5.C22H25F3N6O5/c32-13-16(33)14-36-17-5-7-25-22(11-17)29-24(35)31-15-6-10-30(12-15)19-2-1-18(28-23(19)31)20(34)3-4-21-26-8-9-27-21;24-23(25,26)19(27)4-3-18(35)16-1-2-17-21(29-16)32(13-6-8-31(17)10-13)22(36)30-20-9-15(5-7-28-20)37-12-14(34)11-33;1-12(22(23,24)25)6-17(34)15-2-3-16-20(28-15)31(13-4-5-30(16)9-13)21(35)29-18-7-27-19(8-26-18)36-11-14(33)10-32/h1-2,5,7-9,11,15-16,32-33H,3-4,6,10,12-14H2,(H,26,27)(H,25,29,35);1-2,5,7,9,13-14,19,33-34H,3-4,6,8,10-12,27H2,(H,28,30,36);2-3,7-8,12-14,32-33H,4-6,9-11H2,1H3,(H,26,29,35)/t15-,16+;13-,14+,19+;12-,13-,14+/m000/s1.

What are the key properties of (9S)-5-[(4R)-4-amino-5,5,5-trifluoropentanoyl]-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[5-[(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)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(1H-imidazol-2-yl)propanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

(9S)-5-[(4R)-4-amino-5,5,5-trifluoropentanoyl]-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[5-[(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)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(1H-imidazol-2-yl)propanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 1528.50 g/mol, XLogP of 5.08, 26 rotatable bonds, 11 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-5-[(4R)-4-amino-5,5,5-trifluoropentanoyl]-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[5-[(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)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(1H-imidazol-2-yl)propanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 158882603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).