(9S)-5-(3-cyclopropylpropanoyl)-N-pyridazin-3-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3-cyclopropylpropanoyl)-N-pyrimidin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-N-(1-methyl-2-oxo-3-pyridinyl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-pent-4-ynoyl-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C80H84F3N23O9 — CID 159424490

About (9S)-5-(3-cyclopropylpropanoyl)-N-pyridazin-3-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3-cyclopropylpropanoyl)-N-pyrimidin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-N-(1-methyl-2-oxo-3-pyridinyl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-pent-4-ynoyl-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-5-(3-cyclopropylpropanoyl)-N-pyridazin-3-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3-cyclopropylpropanoyl)-N-pyrimidin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-N-(1-methyl-2-oxo-3-pyridinyl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-pent-4-ynoyl-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 159424490) has the molecular formula C80H84F3N23O9 and a molecular weight of 1568.70 g/mol. Its IUPAC name is (9S)-5-(3-cyclopropylpropanoyl)-N-pyridazin-3-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3-cyclopropylpropanoyl)-N-pyrimidin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-N-(1-methyl-2-oxo-3-pyridinyl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-pent-4-ynoyl-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)-5-(3-cyclopropylpropanoyl)-N-pyridazin-3-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3-cyclopropylpropanoyl)-N-pyrimidin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-N-(1-methyl-2-oxo-3-pyridinyl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-pent-4-ynoyl-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• PubChem CID: 159424490
• Molecular Formula: C80H84F3N23O9
• Molecular Weight: 1568.70 g/mol
• Exact Mass: 1567.68
• IUPAC Name: (9S)-5-(3-cyclopropylpropanoyl)-N-pyridazin-3-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3-cyclopropylpropanoyl)-N-pyrimidin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-N-(1-methyl-2-oxo-3-pyridinyl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-pent-4-ynoyl-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)Nc1ccccn1)[C@H]1CCN2C1.C[C@@H](NC(=O)c1ccc2c(n1)N(C(=O)Nc1cccn(C)c1=O)[C@H]1CCN2C1)C(F)(F)F.O=C(CCC1CC1)c1ccc2c(n1)N(C(=O)Nc1cccnn1)[C@H]1CCN2C1.O=C(CCC1CC1)c1ccc2c(n1)N(C(=O)Nc1ncccn1)[C@H]1CCN2C1
• InChI: InChI=1S/C20H21F3N6O3.2C20H22N6O2.C20H19N5O2/c1-11(20(21,22)23)24-17(30)13-5-6-15-16(25-13)29(12-7-9-28(15)10-12)19(32)26-14-4-3-8-27(2)18(14)31;27-17(7-4-13-2-3-13)15-5-6-16-18(23-15)26(14-8-11-25(16)12-14)20(28)24-19-21-9-1-10-22-19;27-17(8-5-13-3-4-13)15-6-7-16-19(22-15)26(14-9-11-25(16)12-14)20(28)23-18-2-1-10-21-24-18;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/h3-6,8,11-12H,7,9-10H2,1-2H3,(H,24,30)(H,26,32);1,5-6,9-10,13-14H,2-4,7-8,11-12H2,(H,21,22,24,28);1-2,6-7,10,13-14H,3-5,8-9,11-12H2,(H,23,24,28);1,4-5,7-9,11,14H,3,6,10,12-13H2,(H,21,23,27)/t11-,12+;3*14-/m1000/s1
• InChIKey: LQEHVWNPXIJWRT-IEGURMHUSA-N
• XLogP: 10.55
• TPSA: 360.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 17
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1568.70
LogP ≤ 5	10.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (9S)-5-(3-cyclopropylpropanoyl)-N-pyridazin-3-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3-cyclopropylpropanoyl)-N-pyrimidin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-N-(1-methyl-2-oxo-3-pyridinyl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-pent-4-ynoyl-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)-5-(3-cyclopropylpropanoyl)-N-pyridazin-3-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3-cyclopropylpropanoyl)-N-pyrimidin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-N-(1-methyl-2-oxo-3-pyridinyl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-pent-4-ynoyl-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 159424490) is (9S)-5-(3-cyclopropylpropanoyl)-N-pyridazin-3-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3-cyclopropylpropanoyl)-N-pyrimidin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-N-(1-methyl-2-oxo-3-pyridinyl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-pent-4-ynoyl-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)-5-(3-cyclopropylpropanoyl)-N-pyridazin-3-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3-cyclopropylpropanoyl)-N-pyrimidin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-N-(1-methyl-2-oxo-3-pyridinyl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-pent-4-ynoyl-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)-5-(3-cyclopropylpropanoyl)-N-pyridazin-3-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3-cyclopropylpropanoyl)-N-pyrimidin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-N-(1-methyl-2-oxo-3-pyridinyl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-pent-4-ynoyl-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)Nc1ccccn1)[C@H]1CCN2C1.C[C@@H](NC(=O)c1ccc2c(n1)N(C(=O)Nc1cccn(C)c1=O)[C@H]1CCN2C1)C(F)(F)F.O=C(CCC1CC1)c1ccc2c(n1)N(C(=O)Nc1cccnn1)[C@H]1CCN2C1.O=C(CCC1CC1)c1ccc2c(n1)N(C(=O)Nc1ncccn1)[C@H]1CCN2C1.

What is the InChIKey of (9S)-5-(3-cyclopropylpropanoyl)-N-pyridazin-3-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3-cyclopropylpropanoyl)-N-pyrimidin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-N-(1-methyl-2-oxo-3-pyridinyl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-pent-4-ynoyl-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The InChIKey is LQEHVWNPXIJWRT-IEGURMHUSA-N. The full InChI is InChI=1S/C20H21F3N6O3.2C20H22N6O2.C20H19N5O2/c1-11(20(21,22)23)24-17(30)13-5-6-15-16(25-13)29(12-7-9-28(15)10-12)19(32)26-14-4-3-8-27(2)18(14)31;27-17(7-4-13-2-3-13)15-5-6-16-18(23-15)26(14-8-11-25(16)12-14)20(28)24-19-21-9-1-10-22-19;27-17(8-5-13-3-4-13)15-6-7-16-19(22-15)26(14-9-11-25(16)12-14)20(28)23-18-2-1-10-21-24-18;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/h3-6,8,11-12H,7,9-10H2,1-2H3,(H,24,30)(H,26,32);1,5-6,9-10,13-14H,2-4,7-8,11-12H2,(H,21,22,24,28);1-2,6-7,10,13-14H,3-5,8-9,11-12H2,(H,23,24,28);1,4-5,7-9,11,14H,3,6,10,12-13H2,(H,21,23,27)/t11-,12+;3*14-/m1000/s1.

What are the key properties of (9S)-5-(3-cyclopropylpropanoyl)-N-pyridazin-3-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3-cyclopropylpropanoyl)-N-pyrimidin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-N-(1-methyl-2-oxo-3-pyridinyl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-pent-4-ynoyl-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

(9S)-5-(3-cyclopropylpropanoyl)-N-pyridazin-3-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3-cyclopropylpropanoyl)-N-pyrimidin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-N-(1-methyl-2-oxo-3-pyridinyl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-pent-4-ynoyl-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 1568.70 g/mol, XLogP of 10.55, 17 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-5-(3-cyclopropylpropanoyl)-N-pyridazin-3-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3-cyclopropylpropanoyl)-N-pyrimidin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-N-(1-methyl-2-oxo-3-pyridinyl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-pent-4-ynoyl-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 159424490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).