(9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-3-methyl-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)-3-methyl-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-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)-3-methyl-N-pyridin-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

C68H74F9N17O9 — CID 159291822

About (9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-3-methyl-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)-3-methyl-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-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)-3-methyl-N-pyridin-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-[5-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-3-methyl-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)-3-methyl-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-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)-3-methyl-N-pyridin-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 159291822) has the molecular formula C68H74F9N17O9 and a molecular weight of 1444.43 g/mol. Its IUPAC name is (9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-3-methyl-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)-3-methyl-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-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)-3-methyl-N-pyridin-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-[5-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-3-methyl-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)-3-methyl-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-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)-3-methyl-N-pyridin-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: 159291822
• Molecular Formula: C68H74F9N17O9
• Molecular Weight: 1444.43 g/mol
• Exact Mass: 1443.57
• IUPAC Name: (9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-3-methyl-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)-3-methyl-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-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)-3-methyl-N-pyridin-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: Cc1cc(C(=O)C[C@H](C)C(F)(F)F)nc2c1N1CC[C@@H](C1)N2C(=O)Nc1ccc(OC[C@@H](O)CO)cn1.Cc1cc(C(=O)C[C@H](C)C(F)(F)F)nc2c1N1CC[C@@H](C1)N2C(=O)Nc1ccccn1.Cc1ccc2c(NC(=O)N3c4nc(C(=O)C[C@H](C)C(F)(F)F)cc(C)c4N4CC[C@H]3C4)n[nH]c2n1
• InChI: InChI=1S/C24H28F3N5O5.C23H24F3N7O2.C21H22F3N5O2/c1-13-7-18(19(35)8-14(2)24(25,26)27)29-22-21(13)31-6-5-15(10-31)32(22)23(36)30-20-4-3-17(9-28-20)37-12-16(34)11-33;1-11-8-16(17(34)9-12(2)23(24,25)26)28-21-18(11)32-7-6-14(10-32)33(21)22(35)29-20-15-5-4-13(3)27-19(15)30-31-20;1-12-9-15(16(30)10-13(2)21(22,23)24)26-19-18(12)28-8-6-14(11-28)29(19)20(31)27-17-5-3-4-7-25-17/h3-4,7,9,14-16,33-34H,5-6,8,10-12H2,1-2H3,(H,28,30,36);4-5,8,12,14H,6-7,9-10H2,1-3H3,(H2,27,29,30,31,35);3-5,7,9,13-14H,6,8,10-11H2,1-2H3,(H,25,27,31)/t14-,15-,16-;12-,14-;13-,14-/m000/s1
• InChIKey: LAFLEHQVCLLCOF-UHERAGBISA-N
• XLogP: 11.48
• TPSA: 313.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1444.43
LogP ≤ 5	11.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of (9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-3-methyl-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)-3-methyl-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-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)-3-methyl-N-pyridin-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-[5-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-3-methyl-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)-3-methyl-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-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)-3-methyl-N-pyridin-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 159291822) is (9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-3-methyl-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)-3-methyl-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-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)-3-methyl-N-pyridin-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-[5-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-3-methyl-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)-3-methyl-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-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)-3-methyl-N-pyridin-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-[5-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-3-methyl-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)-3-methyl-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-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)-3-methyl-N-pyridin-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 Cc1cc(C(=O)C[C@H](C)C(F)(F)F)nc2c1N1CC[C@@H](C1)N2C(=O)Nc1ccc(OC[C@@H](O)CO)cn1.Cc1cc(C(=O)C[C@H](C)C(F)(F)F)nc2c1N1CC[C@@H](C1)N2C(=O)Nc1ccccn1.Cc1ccc2c(NC(=O)N3c4nc(C(=O)C[C@H](C)C(F)(F)F)cc(C)c4N4CC[C@H]3C4)n[nH]c2n1.

What is the InChIKey of (9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-3-methyl-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)-3-methyl-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-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)-3-methyl-N-pyridin-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 LAFLEHQVCLLCOF-UHERAGBISA-N. The full InChI is InChI=1S/C24H28F3N5O5.C23H24F3N7O2.C21H22F3N5O2/c1-13-7-18(19(35)8-14(2)24(25,26)27)29-22-21(13)31-6-5-15(10-31)32(22)23(36)30-20-4-3-17(9-28-20)37-12-16(34)11-33;1-11-8-16(17(34)9-12(2)23(24,25)26)28-21-18(11)32-7-6-14(10-32)33(21)22(35)29-20-15-5-4-13(3)27-19(15)30-31-20;1-12-9-15(16(30)10-13(2)21(22,23)24)26-19-18(12)28-8-6-14(11-28)29(19)20(31)27-17-5-3-4-7-25-17/h3-4,7,9,14-16,33-34H,5-6,8,10-12H2,1-2H3,(H,28,30,36);4-5,8,12,14H,6-7,9-10H2,1-3H3,(H2,27,29,30,31,35);3-5,7,9,13-14H,6,8,10-11H2,1-2H3,(H,25,27,31)/t14-,15-,16-;12-,14-;13-,14-/m000/s1.

What are the key properties of (9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-3-methyl-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)-3-methyl-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-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)-3-methyl-N-pyridin-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-[5-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-3-methyl-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)-3-methyl-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-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)-3-methyl-N-pyridin-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 1444.43 g/mol, XLogP of 11.48, 16 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-3-methyl-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)-3-methyl-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-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)-3-methyl-N-pyridin-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 159291822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).