(9S)-5-(2-cyclopropylacetyl)-N-(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide

C70H73F6N19O6 — CID 159142883

About (9S)-5-(2-cyclopropylacetyl)-N-(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide

(9S)-5-(2-cyclopropylacetyl)-N-(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide (PubChem CID 159142883) has the molecular formula C70H73F6N19O6 and a molecular weight of 1390.47 g/mol. Its IUPAC name is (9S)-5-(2-cyclopropylacetyl)-N-(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

• Compound Name: (9S)-5-(2-cyclopropylacetyl)-N-(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
• PubChem CID: 159142883
• Molecular Formula: C70H73F6N19O6
• Molecular Weight: 1390.47 g/mol
• Exact Mass: 1389.59
• IUPAC Name: (9S)-5-(2-cyclopropylacetyl)-N-(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
• SMILES: Cc1ccc2c(NC(=O)N3c4nc(C(=O)CC5CC5)ccc4N4CCC[C@H]3C4)c[nH]c2n1.Cc1ccc2c(NC(=O)N3c4nc(C(=O)CCC(F)(F)F)ccc4N4CCC[C@H]3C4)c[nH]c2n1.Cc1ccc2c(NC(=O)N3c4nc(C(=O)C[C@H](C)C(F)(F)F)ccc4N4CCC[C@H]3C4)n[nH]c2n1
• InChI: InChI=1S/C24H26N6O2.C23H24F3N7O2.C23H23F3N6O2/c1-14-4-7-17-19(12-25-22(17)26-14)28-24(32)30-16-3-2-10-29(13-16)20-9-8-18(27-23(20)30)21(31)11-15-5-6-15;1-12(23(24,25)26)10-18(34)16-7-8-17-21(28-16)33(14-4-3-9-32(17)11-14)22(35)29-20-15-6-5-13(2)27-19(15)30-31-20;1-13-4-5-15-17(11-27-20(15)28-13)30-22(34)32-14-3-2-10-31(12-14)18-7-6-16(29-21(18)32)19(33)8-9-23(24,25)26/h4,7-9,12,15-16H,2-3,5-6,10-11,13H2,1H3,(H,25,26)(H,28,32);5-8,12,14H,3-4,9-11H2,1-2H3,(H2,27,29,30,31,35);4-7,11,14H,2-3,8-10,12H2,1H3,(H,27,28)(H,30,34)/t16-;12-,14-;14-/m000/s1
• InChIKey: KIHULDCDKZOXSF-PRMNJJFISA-N
• XLogP: 13.54
• TPSA: 295.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1390.47
LogP ≤ 5	13.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (9S)-5-(2-cyclopropylacetyl)-N-(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?

The IUPAC name of (9S)-5-(2-cyclopropylacetyl)-N-(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide (CID 159142883) is (9S)-5-(2-cyclopropylacetyl)-N-(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide.

What is the SMILES notation for (9S)-5-(2-cyclopropylacetyl)-N-(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?

The canonical SMILES for (9S)-5-(2-cyclopropylacetyl)-N-(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide is Cc1ccc2c(NC(=O)N3c4nc(C(=O)CC5CC5)ccc4N4CCC[C@H]3C4)c[nH]c2n1.Cc1ccc2c(NC(=O)N3c4nc(C(=O)CCC(F)(F)F)ccc4N4CCC[C@H]3C4)c[nH]c2n1.Cc1ccc2c(NC(=O)N3c4nc(C(=O)C[C@H](C)C(F)(F)F)ccc4N4CCC[C@H]3C4)n[nH]c2n1.

What is the InChIKey of (9S)-5-(2-cyclopropylacetyl)-N-(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?

The InChIKey is KIHULDCDKZOXSF-PRMNJJFISA-N. The full InChI is InChI=1S/C24H26N6O2.C23H24F3N7O2.C23H23F3N6O2/c1-14-4-7-17-19(12-25-22(17)26-14)28-24(32)30-16-3-2-10-29(13-16)20-9-8-18(27-23(20)30)21(31)11-15-5-6-15;1-12(23(24,25)26)10-18(34)16-7-8-17-21(28-16)33(14-4-3-9-32(17)11-14)22(35)29-20-15-6-5-13(2)27-19(15)30-31-20;1-13-4-5-15-17(11-27-20(15)28-13)30-22(34)32-14-3-2-10-31(12-14)18-7-6-16(29-21(18)32)19(33)8-9-23(24,25)26/h4,7-9,12,15-16H,2-3,5-6,10-11,13H2,1H3,(H,25,26)(H,28,32);5-8,12,14H,3-4,9-11H2,1-2H3,(H2,27,29,30,31,35);4-7,11,14H,2-3,8-10,12H2,1H3,(H,27,28)(H,30,34)/t16-;12-,14-;14-/m000/s1.

What are the key properties of (9S)-5-(2-cyclopropylacetyl)-N-(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?

(9S)-5-(2-cyclopropylacetyl)-N-(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide has a molecular weight of 1390.47 g/mol, XLogP of 13.54, 12 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-5-(2-cyclopropylacetyl)-N-(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 159142883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).