(6R)-15-ethyl-9-fluoro-2,11,15,16,20,21,24-heptazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;5-[2-[2-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;5-[(2R)-2-[2-[2-[ethyl-[(2,2,2-trifluoroacetyl)amino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methane;2,2,2-trifluoroacetaldehyde

C70H82F9N21O9 — CID 160569078

About (6R)-15-ethyl-9-fluoro-2,11,15,16,20,21,24-heptazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;5-[2-[2-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;5-[(2R)-2-[2-[2-[ethyl-[(2,2,2-trifluoroacetyl)amino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methane;2,2,2-trifluoroacetaldehyde

(6R)-15-ethyl-9-fluoro-2,11,15,16,20,21,24-heptazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;5-[2-[2-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;5-[(2R)-2-[2-[2-[ethyl-[(2,2,2-trifluoroacetyl)amino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methane;2,2,2-trifluoroacetaldehyde (PubChem CID 160569078) has the molecular formula C70H82F9N21O9 and a molecular weight of 1532.55 g/mol. Its IUPAC name is (6R)-15-ethyl-9-fluoro-2,11,15,16,20,21,24-heptazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;5-[2-[2-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;5-[(2R)-2-[2-[2-[ethyl-[(2,2,2-trifluoroacetyl)amino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methane;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: (6R)-15-ethyl-9-fluoro-2,11,15,16,20,21,24-heptazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;5-[2-[2-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;5-[(2R)-2-[2-[2-[ethyl-[(2,2,2-trifluoroacetyl)amino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methane;2,2,2-trifluoroacetaldehyde
• PubChem CID: 160569078
• Molecular Formula: C70H82F9N21O9
• Molecular Weight: 1532.55 g/mol
• Exact Mass: 1531.65
• IUPAC Name: (6R)-15-ethyl-9-fluoro-2,11,15,16,20,21,24-heptazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;5-[2-[2-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;5-[(2R)-2-[2-[2-[ethyl-[(2,2,2-trifluoroacetyl)amino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methane;2,2,2-trifluoroacetaldehyde
• SMILES: C.CCN(CCc1ncc(F)cc1C1CCCN1c1ccn2ncc(C(=O)O)c2n1)NC(=O)OC(C)(C)C.CCN(CCc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)O)c2n1)NC(=O)C(F)(F)F.CCN1CCc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)C(=O)N1.O=CC(F)(F)F
• InChI: InChI=1S/C25H32FN7O4.C22H23F4N7O3.C20H22FN7O.C2HF3O.CH4/c1-5-31(30-24(36)37-25(2,3)4)11-8-19-17(13-16(26)14-27-19)20-7-6-10-32(20)21-9-12-33-22(29-21)18(15-28-33)23(34)35;1-2-31(30-21(36)22(24,25)26)8-5-16-14(10-13(23)11-27-16)17-4-3-7-32(17)18-6-9-33-19(29-18)15(12-28-33)20(34)35;1-2-26-8-5-16-14(10-13(21)11-22-16)17-4-3-7-27(17)18-6-9-28-19(24-18)15(12-23-28)20(29)25-26;3-2(4,5)1-6;/h9,12-15,20H,5-8,10-11H2,1-4H3,(H,30,36)(H,34,35);6,9-12,17H,2-5,7-8H2,1H3,(H,30,36)(H,34,35);6,9-12,17H,2-5,7-8H2,1H3,(H,25,29);1H;1H4/t;2*17-;;/m.11../s1
• InChIKey: RAHVOKXDKLJHFV-YXBUEQLISA-N
• XLogP: 9.88
• TPSA: 336.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 17
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1532.55
LogP ≤ 5	9.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-15-ethyl-9-fluoro-2,11,15,16,20,21,24-heptazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;5-[2-[2-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;5-[(2R)-2-[2-[2-[ethyl-[(2,2,2-trifluoroacetyl)amino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methane;2,2,2-trifluoroacetaldehyde?

The IUPAC name of (6R)-15-ethyl-9-fluoro-2,11,15,16,20,21,24-heptazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;5-[2-[2-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;5-[(2R)-2-[2-[2-[ethyl-[(2,2,2-trifluoroacetyl)amino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methane;2,2,2-trifluoroacetaldehyde (CID 160569078) is (6R)-15-ethyl-9-fluoro-2,11,15,16,20,21,24-heptazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;5-[2-[2-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;5-[(2R)-2-[2-[2-[ethyl-[(2,2,2-trifluoroacetyl)amino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methane;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for (6R)-15-ethyl-9-fluoro-2,11,15,16,20,21,24-heptazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;5-[2-[2-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;5-[(2R)-2-[2-[2-[ethyl-[(2,2,2-trifluoroacetyl)amino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methane;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for (6R)-15-ethyl-9-fluoro-2,11,15,16,20,21,24-heptazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;5-[2-[2-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;5-[(2R)-2-[2-[2-[ethyl-[(2,2,2-trifluoroacetyl)amino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methane;2,2,2-trifluoroacetaldehyde is C.CCN(CCc1ncc(F)cc1C1CCCN1c1ccn2ncc(C(=O)O)c2n1)NC(=O)OC(C)(C)C.CCN(CCc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)O)c2n1)NC(=O)C(F)(F)F.CCN1CCc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)C(=O)N1.O=CC(F)(F)F.

What is the InChIKey of (6R)-15-ethyl-9-fluoro-2,11,15,16,20,21,24-heptazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;5-[2-[2-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;5-[(2R)-2-[2-[2-[ethyl-[(2,2,2-trifluoroacetyl)amino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methane;2,2,2-trifluoroacetaldehyde?

The InChIKey is RAHVOKXDKLJHFV-YXBUEQLISA-N. The full InChI is InChI=1S/C25H32FN7O4.C22H23F4N7O3.C20H22FN7O.C2HF3O.CH4/c1-5-31(30-24(36)37-25(2,3)4)11-8-19-17(13-16(26)14-27-19)20-7-6-10-32(20)21-9-12-33-22(29-21)18(15-28-33)23(34)35;1-2-31(30-21(36)22(24,25)26)8-5-16-14(10-13(23)11-27-16)17-4-3-7-32(17)18-6-9-33-19(29-18)15(12-28-33)20(34)35;1-2-26-8-5-16-14(10-13(21)11-22-16)17-4-3-7-27(17)18-6-9-28-19(24-18)15(12-23-28)20(29)25-26;3-2(4,5)1-6;/h9,12-15,20H,5-8,10-11H2,1-4H3,(H,30,36)(H,34,35);6,9-12,17H,2-5,7-8H2,1H3,(H,30,36)(H,34,35);6,9-12,17H,2-5,7-8H2,1H3,(H,25,29);1H;1H4/t;2*17-;;/m.11../s1.

What are the key properties of (6R)-15-ethyl-9-fluoro-2,11,15,16,20,21,24-heptazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;5-[2-[2-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;5-[(2R)-2-[2-[2-[ethyl-[(2,2,2-trifluoroacetyl)amino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methane;2,2,2-trifluoroacetaldehyde?

(6R)-15-ethyl-9-fluoro-2,11,15,16,20,21,24-heptazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;5-[2-[2-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;5-[(2R)-2-[2-[2-[ethyl-[(2,2,2-trifluoroacetyl)amino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methane;2,2,2-trifluoroacetaldehyde has a molecular weight of 1532.55 g/mol, XLogP of 9.88, 17 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-15-ethyl-9-fluoro-2,11,15,16,20,21,24-heptazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;5-[2-[2-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;5-[(2R)-2-[2-[2-[ethyl-[(2,2,2-trifluoroacetyl)amino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methane;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 160569078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).