(9S)-8-N-[4-(2-hydroxyethylcarbamoyl)-2-pyridinyl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-pent-4-enoyl-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1H-pyrrolo[2,3-c]pyridin-5-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

C63H64F6N18O8 — CID 158196270

About (9S)-8-N-[4-(2-hydroxyethylcarbamoyl)-2-pyridinyl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-pent-4-enoyl-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1H-pyrrolo[2,3-c]pyridin-5-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-[4-(2-hydroxyethylcarbamoyl)-2-pyridinyl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-pent-4-enoyl-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1H-pyrrolo[2,3-c]pyridin-5-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 158196270) has the molecular formula C63H64F6N18O8 and a molecular weight of 1315.31 g/mol. Its IUPAC name is (9S)-8-N-[4-(2-hydroxyethylcarbamoyl)-2-pyridinyl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-pent-4-enoyl-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1H-pyrrolo[2,3-c]pyridin-5-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)-8-N-[4-(2-hydroxyethylcarbamoyl)-2-pyridinyl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-pent-4-enoyl-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1H-pyrrolo[2,3-c]pyridin-5-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: 158196270
• Molecular Formula: C63H64F6N18O8
• Molecular Weight: 1315.31 g/mol
• Exact Mass: 1314.51
• IUPAC Name: (9S)-8-N-[4-(2-hydroxyethylcarbamoyl)-2-pyridinyl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-pent-4-enoyl-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1H-pyrrolo[2,3-c]pyridin-5-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=CCCC(=O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1.C[C@@H](CC(=O)c1ccc2c(n1)N(C(=O)Nc1cc3cc[nH]c3cn1)[C@H]1CCN2C1)C(F)(F)F.O=C(NCCO)c1ccnc(NC(=O)N2c3nc(C(=O)NCC(F)(F)F)ccc3N3CC[C@H]2C3)c1
• InChI: InChI=1S/C22H21F3N6O2.C21H22F3N7O4.C20H21N5O2/c1-12(22(23,24)25)8-18(32)15-2-3-17-20(28-15)31(14-5-7-30(17)11-14)21(33)29-19-9-13-4-6-26-16(13)10-27-19;22-21(23,24)11-27-19(34)14-1-2-15-17(28-14)31(13-4-7-30(15)10-13)20(35)29-16-9-12(3-5-25-16)18(33)26-6-8-32;1-2-3-6-17(26)15-8-9-16-19(22-15)25(14-10-12-24(16)13-14)20(27)23-18-7-4-5-11-21-18/h2-4,6,9-10,12,14,26H,5,7-8,11H2,1H3,(H,27,29,33);1-3,5,9,13,32H,4,6-8,10-11H2,(H,26,33)(H,27,34)(H,25,29,35);2,4-5,7-9,11,14H,1,3,6,10,12-13H2,(H,21,23,27)/t12-,14-;13-;14-/m000/s1
• InChIKey: GAJJYGXPGOUXGO-ZALFVQHHSA-N
• XLogP: 8.74
• TPSA: 312.44 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1315.31
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (9S)-8-N-[4-(2-hydroxyethylcarbamoyl)-2-pyridinyl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-pent-4-enoyl-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1H-pyrrolo[2,3-c]pyridin-5-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)-8-N-[4-(2-hydroxyethylcarbamoyl)-2-pyridinyl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-pent-4-enoyl-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1H-pyrrolo[2,3-c]pyridin-5-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 158196270) is (9S)-8-N-[4-(2-hydroxyethylcarbamoyl)-2-pyridinyl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-pent-4-enoyl-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1H-pyrrolo[2,3-c]pyridin-5-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)-8-N-[4-(2-hydroxyethylcarbamoyl)-2-pyridinyl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-pent-4-enoyl-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1H-pyrrolo[2,3-c]pyridin-5-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)-8-N-[4-(2-hydroxyethylcarbamoyl)-2-pyridinyl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-pent-4-enoyl-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1H-pyrrolo[2,3-c]pyridin-5-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=CCCC(=O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1.C[C@@H](CC(=O)c1ccc2c(n1)N(C(=O)Nc1cc3cc[nH]c3cn1)[C@H]1CCN2C1)C(F)(F)F.O=C(NCCO)c1ccnc(NC(=O)N2c3nc(C(=O)NCC(F)(F)F)ccc3N3CC[C@H]2C3)c1.

What is the InChIKey of (9S)-8-N-[4-(2-hydroxyethylcarbamoyl)-2-pyridinyl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-pent-4-enoyl-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1H-pyrrolo[2,3-c]pyridin-5-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 GAJJYGXPGOUXGO-ZALFVQHHSA-N. The full InChI is InChI=1S/C22H21F3N6O2.C21H22F3N7O4.C20H21N5O2/c1-12(22(23,24)25)8-18(32)15-2-3-17-20(28-15)31(14-5-7-30(17)11-14)21(33)29-19-9-13-4-6-26-16(13)10-27-19;22-21(23,24)11-27-19(34)14-1-2-15-17(28-14)31(13-4-7-30(15)10-13)20(35)29-16-9-12(3-5-25-16)18(33)26-6-8-32;1-2-3-6-17(26)15-8-9-16-19(22-15)25(14-10-12-24(16)13-14)20(27)23-18-7-4-5-11-21-18/h2-4,6,9-10,12,14,26H,5,7-8,11H2,1H3,(H,27,29,33);1-3,5,9,13,32H,4,6-8,10-11H2,(H,26,33)(H,27,34)(H,25,29,35);2,4-5,7-9,11,14H,1,3,6,10,12-13H2,(H,21,23,27)/t12-,14-;13-;14-/m000/s1.

What are the key properties of (9S)-8-N-[4-(2-hydroxyethylcarbamoyl)-2-pyridinyl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-pent-4-enoyl-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1H-pyrrolo[2,3-c]pyridin-5-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-[4-(2-hydroxyethylcarbamoyl)-2-pyridinyl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-pent-4-enoyl-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1H-pyrrolo[2,3-c]pyridin-5-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 1315.31 g/mol, XLogP of 8.74, 15 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-8-N-[4-(2-hydroxyethylcarbamoyl)-2-pyridinyl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-pent-4-enoyl-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1H-pyrrolo[2,3-c]pyridin-5-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 158196270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).