(6R)-9-fluoro-15-methyl-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-[5-fluoro-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;5-[(2R)-2-[5-fluoro-2-[2-[methyl-[(2,2,2-trifluoroacetyl)amino]amino]ethyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methane;2,2,2-trifluoroacetaldehyde

C67H76F9N21O9 — CID 160677525

About (6R)-9-fluoro-15-methyl-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-[5-fluoro-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;5-[(2R)-2-[5-fluoro-2-[2-[methyl-[(2,2,2-trifluoroacetyl)amino]amino]ethyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methane;2,2,2-trifluoroacetaldehyde

(6R)-9-fluoro-15-methyl-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-[5-fluoro-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;5-[(2R)-2-[5-fluoro-2-[2-[methyl-[(2,2,2-trifluoroacetyl)amino]amino]ethyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methane;2,2,2-trifluoroacetaldehyde (PubChem CID 160677525) has the molecular formula C67H76F9N21O9 and a molecular weight of 1490.46 g/mol. Its IUPAC name is (6R)-9-fluoro-15-methyl-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-[5-fluoro-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;5-[(2R)-2-[5-fluoro-2-[2-[methyl-[(2,2,2-trifluoroacetyl)amino]amino]ethyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methane;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: (6R)-9-fluoro-15-methyl-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-[5-fluoro-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;5-[(2R)-2-[5-fluoro-2-[2-[methyl-[(2,2,2-trifluoroacetyl)amino]amino]ethyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methane;2,2,2-trifluoroacetaldehyde
• PubChem CID: 160677525
• Molecular Formula: C67H76F9N21O9
• Molecular Weight: 1490.46 g/mol
• Exact Mass: 1489.60
• IUPAC Name: (6R)-9-fluoro-15-methyl-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-[5-fluoro-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;5-[(2R)-2-[5-fluoro-2-[2-[methyl-[(2,2,2-trifluoroacetyl)amino]amino]ethyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methane;2,2,2-trifluoroacetaldehyde
• SMILES: C.CN(CCc1ncc(F)cc1C1CCCN1c1ccn2ncc(C(=O)O)c2n1)NC(=O)OC(C)(C)C.CN(CCc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)O)c2n1)NC(=O)C(F)(F)F.CN1CCc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)C(=O)N1.O=CC(F)(F)F
• InChI: InChI=1S/C24H30FN7O4.C21H21F4N7O3.C19H20FN7O.C2HF3O.CH4/c1-24(2,3)36-23(35)29-30(4)10-7-18-16(12-15(25)13-26-18)19-6-5-9-31(19)20-8-11-32-21(28-20)17(14-27-32)22(33)34;1-30(29-20(35)21(23,24)25)7-4-15-13(9-12(22)10-26-15)16-3-2-6-31(16)17-5-8-32-18(28-17)14(11-27-32)19(33)34;1-25-7-4-15-13(9-12(20)10-21-15)16-3-2-6-26(16)17-5-8-27-18(23-17)14(11-22-27)19(28)24-25;3-2(4,5)1-6;/h8,11-14,19H,5-7,9-10H2,1-4H3,(H,29,35)(H,33,34);5,8-11,16H,2-4,6-7H2,1H3,(H,29,35)(H,33,34);5,8-11,16H,2-4,6-7H2,1H3,(H,24,28);1H;1H4/t;2*16-;;/m.11../s1
• InChIKey: RNSGUULNQNOXTQ-FAXBQKISSA-N
• XLogP: 8.71
• TPSA: 336.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 14
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1490.46
LogP ≤ 5	8.71
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)-9-fluoro-15-methyl-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-[5-fluoro-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;5-[(2R)-2-[5-fluoro-2-[2-[methyl-[(2,2,2-trifluoroacetyl)amino]amino]ethyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methane;2,2,2-trifluoroacetaldehyde?

The IUPAC name of (6R)-9-fluoro-15-methyl-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-[5-fluoro-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;5-[(2R)-2-[5-fluoro-2-[2-[methyl-[(2,2,2-trifluoroacetyl)amino]amino]ethyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methane;2,2,2-trifluoroacetaldehyde (CID 160677525) is (6R)-9-fluoro-15-methyl-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-[5-fluoro-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;5-[(2R)-2-[5-fluoro-2-[2-[methyl-[(2,2,2-trifluoroacetyl)amino]amino]ethyl]-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)-9-fluoro-15-methyl-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-[5-fluoro-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;5-[(2R)-2-[5-fluoro-2-[2-[methyl-[(2,2,2-trifluoroacetyl)amino]amino]ethyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methane;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for (6R)-9-fluoro-15-methyl-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-[5-fluoro-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;5-[(2R)-2-[5-fluoro-2-[2-[methyl-[(2,2,2-trifluoroacetyl)amino]amino]ethyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methane;2,2,2-trifluoroacetaldehyde is C.CN(CCc1ncc(F)cc1C1CCCN1c1ccn2ncc(C(=O)O)c2n1)NC(=O)OC(C)(C)C.CN(CCc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)O)c2n1)NC(=O)C(F)(F)F.CN1CCc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)C(=O)N1.O=CC(F)(F)F.

What is the InChIKey of (6R)-9-fluoro-15-methyl-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-[5-fluoro-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;5-[(2R)-2-[5-fluoro-2-[2-[methyl-[(2,2,2-trifluoroacetyl)amino]amino]ethyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methane;2,2,2-trifluoroacetaldehyde?

The InChIKey is RNSGUULNQNOXTQ-FAXBQKISSA-N. The full InChI is InChI=1S/C24H30FN7O4.C21H21F4N7O3.C19H20FN7O.C2HF3O.CH4/c1-24(2,3)36-23(35)29-30(4)10-7-18-16(12-15(25)13-26-18)19-6-5-9-31(19)20-8-11-32-21(28-20)17(14-27-32)22(33)34;1-30(29-20(35)21(23,24)25)7-4-15-13(9-12(22)10-26-15)16-3-2-6-31(16)17-5-8-32-18(28-17)14(11-27-32)19(33)34;1-25-7-4-15-13(9-12(20)10-21-15)16-3-2-6-26(16)17-5-8-27-18(23-17)14(11-22-27)19(28)24-25;3-2(4,5)1-6;/h8,11-14,19H,5-7,9-10H2,1-4H3,(H,29,35)(H,33,34);5,8-11,16H,2-4,6-7H2,1H3,(H,29,35)(H,33,34);5,8-11,16H,2-4,6-7H2,1H3,(H,24,28);1H;1H4/t;2*16-;;/m.11../s1.

What are the key properties of (6R)-9-fluoro-15-methyl-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-[5-fluoro-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;5-[(2R)-2-[5-fluoro-2-[2-[methyl-[(2,2,2-trifluoroacetyl)amino]amino]ethyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methane;2,2,2-trifluoroacetaldehyde?

(6R)-9-fluoro-15-methyl-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-[5-fluoro-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;5-[(2R)-2-[5-fluoro-2-[2-[methyl-[(2,2,2-trifluoroacetyl)amino]amino]ethyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methane;2,2,2-trifluoroacetaldehyde has a molecular weight of 1490.46 g/mol, XLogP of 8.71, 14 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-9-fluoro-15-methyl-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-[5-fluoro-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;5-[(2R)-2-[5-fluoro-2-[2-[methyl-[(2,2,2-trifluoroacetyl)amino]amino]ethyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methane;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 160677525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).