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

C59H68F3N21O5 — CID 161309002

About 5-[2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]pyrazolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-[2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]pyrazolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(15R)-9-fluoro-15-methyl-2,6,11,16,20,21,24-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-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]pyrazolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-[2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]pyrazolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(15R)-9-fluoro-15-methyl-2,6,11,16,20,21,24-heptazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one (PubChem CID 161309002) has the molecular formula C59H68F3N21O5 and a molecular weight of 1208.33 g/mol. Its IUPAC name is 5-[2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]pyrazolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-[2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]pyrazolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(15R)-9-fluoro-15-methyl-2,6,11,16,20,21,24-heptazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one.

Molecular Properties

• Compound Name: 5-[2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]pyrazolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-[2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]pyrazolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(15R)-9-fluoro-15-methyl-2,6,11,16,20,21,24-heptazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one
• PubChem CID: 161309002
• Molecular Formula: C59H68F3N21O5
• Molecular Weight: 1208.33 g/mol
• Exact Mass: 1207.57
• IUPAC Name: 5-[2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]pyrazolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-[2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]pyrazolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(15R)-9-fluoro-15-methyl-2,6,11,16,20,21,24-heptazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one
• SMILES: CCOC(=O)c1cnn2ccc(N3CCCN3c3cc(F)cnc3CC[C@@H](C)N)nc12.C[C@@H](N)CCc1ncc(F)cc1N1CCCN1c1ccn2ncc(C(=O)O)c2n1.C[C@@H]1CCc2ncc(F)cc2N2CCCN2c2ccn3ncc(c3n2)C(=O)N1
• InChI: InChI=1S/C21H26FN7O2.C19H22FN7O2.C19H20FN7O/c1-3-31-21(30)16-13-25-27-10-7-19(26-20(16)27)29-9-4-8-28(29)18-11-15(22)12-24-17(18)6-5-14(2)23;1-12(21)3-4-15-16(9-13(20)10-22-15)26-6-2-7-27(26)17-5-8-25-18(24-17)14(11-23-25)19(28)29;1-12-3-4-15-16(9-13(20)10-21-15)26-6-2-7-27(26)17-5-8-25-18(24-17)14(11-22-25)19(28)23-12/h7,10-14H,3-6,8-9,23H2,1-2H3;5,8-12H,2-4,6-7,21H2,1H3,(H,28,29);5,8-12H,2-4,6-7H2,1H3,(H,23,28)/t14-;2*12-/m111/s1
• InChIKey: VIQDEUOOUUCVMC-MYKFFEHVSA-N
• XLogP: 6.18
• TPSA: 293.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 13
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1208.33
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

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

The IUPAC name of 5-[2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]pyrazolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-[2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]pyrazolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(15R)-9-fluoro-15-methyl-2,6,11,16,20,21,24-heptazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one (CID 161309002) is 5-[2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]pyrazolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-[2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]pyrazolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(15R)-9-fluoro-15-methyl-2,6,11,16,20,21,24-heptazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one.

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

The canonical SMILES for 5-[2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]pyrazolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-[2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]pyrazolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(15R)-9-fluoro-15-methyl-2,6,11,16,20,21,24-heptazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one is CCOC(=O)c1cnn2ccc(N3CCCN3c3cc(F)cnc3CC[C@@H](C)N)nc12.C[C@@H](N)CCc1ncc(F)cc1N1CCCN1c1ccn2ncc(C(=O)O)c2n1.C[C@@H]1CCc2ncc(F)cc2N2CCCN2c2ccn3ncc(c3n2)C(=O)N1.

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

The InChIKey is VIQDEUOOUUCVMC-MYKFFEHVSA-N. The full InChI is InChI=1S/C21H26FN7O2.C19H22FN7O2.C19H20FN7O/c1-3-31-21(30)16-13-25-27-10-7-19(26-20(16)27)29-9-4-8-28(29)18-11-15(22)12-24-17(18)6-5-14(2)23;1-12(21)3-4-15-16(9-13(20)10-22-15)26-6-2-7-27(26)17-5-8-25-18(24-17)14(11-23-25)19(28)29;1-12-3-4-15-16(9-13(20)10-21-15)26-6-2-7-27(26)17-5-8-25-18(24-17)14(11-22-25)19(28)23-12/h7,10-14H,3-6,8-9,23H2,1-2H3;5,8-12H,2-4,6-7,21H2,1H3,(H,28,29);5,8-12H,2-4,6-7H2,1H3,(H,23,28)/t14-;2*12-/m111/s1.

What are the key properties of 5-[2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]pyrazolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-[2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]pyrazolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(15R)-9-fluoro-15-methyl-2,6,11,16,20,21,24-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-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]pyrazolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-[2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]pyrazolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(15R)-9-fluoro-15-methyl-2,6,11,16,20,21,24-heptazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one has a molecular weight of 1208.33 g/mol, XLogP of 6.18, 13 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]pyrazolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-[2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]pyrazolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(15R)-9-fluoro-15-methyl-2,6,11,16,20,21,24-heptazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one is sourced from PubChem (CID 161309002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).