(9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-pent-4-enoyl-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

C64H70F3N17O11 — CID 158123574

About (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-pent-4-enoyl-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-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-pent-4-enoyl-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 (PubChem CID 158123574) has the molecular formula C64H70F3N17O11 and a molecular weight of 1310.37 g/mol. Its IUPAC name is (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-pent-4-enoyl-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.

Molecular Properties

• Compound Name: (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-pent-4-enoyl-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
• PubChem CID: 158123574
• Molecular Formula: C64H70F3N17O11
• Molecular Weight: 1310.37 g/mol
• Exact Mass: 1309.54
• IUPAC Name: (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-pent-4-enoyl-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
• SMILES: C=CCCC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(OC[C@H](O)CO)ccn1)[C@H]1CCN2C1.C=CCCC(=O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1.O=C(NCCO)c1ccnc(NC(=O)N2c3nc(C(=O)NCC(F)(F)F)ccc3N3CC[C@H]2C3)c1
• InChI: InChI=1S/C23H27N5O5.C21H22F3N7O4.C20H21N5O2/c1-2-3-4-20(31)18-5-6-19-22(25-18)28(15-8-10-27(19)12-15)23(32)26-21-11-17(7-9-24-21)33-14-16(30)13-29;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/h2,5-7,9,11,15-16,29-30H,1,3-4,8,10,12-14H2,(H,24,26,32);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)/t15-,16+;13-;14-/m000/s1
• InChIKey: FRWTXWWESHIQCP-IGPYURMNSA-N
• XLogP: 6.37
• TPSA: 346.34 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1310.37
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-pent-4-enoyl-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?

The IUPAC name of (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-pent-4-enoyl-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 (CID 158123574) is (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-pent-4-enoyl-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.

What is the SMILES notation for (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-pent-4-enoyl-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?

The canonical SMILES for (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-pent-4-enoyl-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 is C=CCCC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(OC[C@H](O)CO)ccn1)[C@H]1CCN2C1.C=CCCC(=O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1.O=C(NCCO)c1ccnc(NC(=O)N2c3nc(C(=O)NCC(F)(F)F)ccc3N3CC[C@H]2C3)c1.

What is the InChIKey of (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-pent-4-enoyl-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?

The InChIKey is FRWTXWWESHIQCP-IGPYURMNSA-N. The full InChI is InChI=1S/C23H27N5O5.C21H22F3N7O4.C20H21N5O2/c1-2-3-4-20(31)18-5-6-19-22(25-18)28(15-8-10-27(19)12-15)23(32)26-21-11-17(7-9-24-21)33-14-16(30)13-29;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/h2,5-7,9,11,15-16,29-30H,1,3-4,8,10,12-14H2,(H,24,26,32);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)/t15-,16+;13-;14-/m000/s1.

What are the key properties of (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-pent-4-enoyl-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-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-pent-4-enoyl-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 has a molecular weight of 1310.37 g/mol, XLogP of 6.37, 20 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-pent-4-enoyl-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 is sourced from PubChem (CID 158123574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).