(6R)-15-cyclopropyl-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-[cyclopropyl-[(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-[cyclopropyl-[(2,2,2-trifluoroacetyl)amino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylic acid;methane;2,2,2-trifluoroacetaldehyde

C74H83F9N20O9 — CID 157113669

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

(6R)-15-cyclopropyl-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-[cyclopropyl-[(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-[cyclopropyl-[(2,2,2-trifluoroacetyl)amino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylic acid;methane;2,2,2-trifluoroacetaldehyde (PubChem CID 157113669) has the molecular formula C74H83F9N20O9 and a molecular weight of 1567.59 g/mol. Its IUPAC name is (6R)-15-cyclopropyl-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-[cyclopropyl-[(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-[cyclopropyl-[(2,2,2-trifluoroacetyl)amino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylic acid;methane;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: (6R)-15-cyclopropyl-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-[cyclopropyl-[(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-[cyclopropyl-[(2,2,2-trifluoroacetyl)amino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylic acid;methane;2,2,2-trifluoroacetaldehyde
• PubChem CID: 157113669
• Molecular Formula: C74H83F9N20O9
• Molecular Weight: 1567.59 g/mol
• Exact Mass: 1566.65
• IUPAC Name: (6R)-15-cyclopropyl-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-[cyclopropyl-[(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-[cyclopropyl-[(2,2,2-trifluoroacetyl)amino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylic acid;methane;2,2,2-trifluoroacetaldehyde
• SMILES: C.CC(C)(C)OC(=O)NN(CCc1ncc(F)cc1C1CCCN1c1ccn2ncc(C(=O)O)c2n1)C1CC1.O=C(O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)cnc3CCN(NC(=O)C(F)(F)F)C3CC3)cc12.O=C1NN(C2CC2)CCc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc1c3n2.O=CC(F)(F)F
• InChI: InChI=1S/C26H32FN7O4.C24H24F4N6O3.C21H22FN7O.C2HF3O.CH4/c1-26(2,3)38-25(37)31-33(17-6-7-17)11-8-20-18(13-16(27)14-28-20)21-5-4-10-32(21)22-9-12-34-23(30-22)19(15-29-34)24(35)36;25-14-10-17(19(29-12-14)6-9-33(15-3-4-15)31-23(37)24(26,27)28)20-2-1-7-32(20)16-5-8-34-21(11-16)18(13-30-34)22(35)36;22-13-10-15-17(23-11-13)5-8-28(14-3-4-14)26-21(30)16-12-24-29-9-6-19(25-20(16)29)27-7-1-2-18(15)27;3-2(4,5)1-6;/h9,12-15,17,21H,4-8,10-11H2,1-3H3,(H,31,37)(H,35,36);5,8,10-13,15,20H,1-4,6-7,9H2,(H,31,37)(H,35,36);6,9-12,14,18H,1-5,7-8H2,(H,26,30);1H;1H4/t;20-;18-;;/m.11../s1
• InChIKey: AHDHSSFSBCDTEX-FYCYWWCUSA-N
• XLogP: 10.91
• TPSA: 323.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 17
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1567.59
LogP ≤ 5	10.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

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-cyclopropyl-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-[cyclopropyl-[(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-[cyclopropyl-[(2,2,2-trifluoroacetyl)amino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylic acid;methane;2,2,2-trifluoroacetaldehyde?

The IUPAC name of (6R)-15-cyclopropyl-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-[cyclopropyl-[(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-[cyclopropyl-[(2,2,2-trifluoroacetyl)amino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylic acid;methane;2,2,2-trifluoroacetaldehyde (CID 157113669) is (6R)-15-cyclopropyl-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-[cyclopropyl-[(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-[cyclopropyl-[(2,2,2-trifluoroacetyl)amino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylic acid;methane;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for (6R)-15-cyclopropyl-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-[cyclopropyl-[(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-[cyclopropyl-[(2,2,2-trifluoroacetyl)amino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylic acid;methane;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for (6R)-15-cyclopropyl-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-[cyclopropyl-[(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-[cyclopropyl-[(2,2,2-trifluoroacetyl)amino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylic acid;methane;2,2,2-trifluoroacetaldehyde is C.CC(C)(C)OC(=O)NN(CCc1ncc(F)cc1C1CCCN1c1ccn2ncc(C(=O)O)c2n1)C1CC1.O=C(O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)cnc3CCN(NC(=O)C(F)(F)F)C3CC3)cc12.O=C1NN(C2CC2)CCc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc1c3n2.O=CC(F)(F)F.

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

The InChIKey is AHDHSSFSBCDTEX-FYCYWWCUSA-N. The full InChI is InChI=1S/C26H32FN7O4.C24H24F4N6O3.C21H22FN7O.C2HF3O.CH4/c1-26(2,3)38-25(37)31-33(17-6-7-17)11-8-20-18(13-16(27)14-28-20)21-5-4-10-32(21)22-9-12-34-23(30-22)19(15-29-34)24(35)36;25-14-10-17(19(29-12-14)6-9-33(15-3-4-15)31-23(37)24(26,27)28)20-2-1-7-32(20)16-5-8-34-21(11-16)18(13-30-34)22(35)36;22-13-10-15-17(23-11-13)5-8-28(14-3-4-14)26-21(30)16-12-24-29-9-6-19(25-20(16)29)27-7-1-2-18(15)27;3-2(4,5)1-6;/h9,12-15,17,21H,4-8,10-11H2,1-3H3,(H,31,37)(H,35,36);5,8,10-13,15,20H,1-4,6-7,9H2,(H,31,37)(H,35,36);6,9-12,14,18H,1-5,7-8H2,(H,26,30);1H;1H4/t;20-;18-;;/m.11../s1.

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

(6R)-15-cyclopropyl-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-[cyclopropyl-[(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-[cyclopropyl-[(2,2,2-trifluoroacetyl)amino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylic acid;methane;2,2,2-trifluoroacetaldehyde has a molecular weight of 1567.59 g/mol, XLogP of 10.91, 17 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-15-cyclopropyl-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-[cyclopropyl-[(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-[cyclopropyl-[(2,2,2-trifluoroacetyl)amino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylic acid;methane;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 157113669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).