(1R)-2-aminocyclobutan-1-ol;7-[benzyl(methyl)amino]-5-[1-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 7-[benzyl(methyl)amino]-5-[1-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;(3R,4S)-3-fluorooxan-4-ol;tris([(3R,4S)-3-fluorooxan-4-yl] 4-methylbenzenesulfonate);[(3S,4R)-3-fluorooxan-4-yl] 4-methylbenzenesulfonate

C137H154F7N19O27S4 — CID 159195477

About (1R)-2-aminocyclobutan-1-ol;7-[benzyl(methyl)amino]-5-[1-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 7-[benzyl(methyl)amino]-5-[1-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;(3R,4S)-3-fluorooxan-4-ol;tris([(3R,4S)-3-fluorooxan-4-yl] 4-methylbenzenesulfonate);[(3S,4R)-3-fluorooxan-4-yl] 4-methylbenzenesulfonate

(1R)-2-aminocyclobutan-1-ol;7-[benzyl(methyl)amino]-5-[1-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 7-[benzyl(methyl)amino]-5-[1-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;(3R,4S)-3-fluorooxan-4-ol;tris([(3R,4S)-3-fluorooxan-4-yl] 4-methylbenzenesulfonate);[(3S,4R)-3-fluorooxan-4-yl] 4-methylbenzenesulfonate (PubChem CID 159195477) has the molecular formula C137H154F7N19O27S4 and a molecular weight of 2760.10 g/mol. Its IUPAC name is (1R)-2-aminocyclobutan-1-ol;7-[benzyl(methyl)amino]-5-[1-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 7-[benzyl(methyl)amino]-5-[1-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;(3R,4S)-3-fluorooxan-4-ol;tris([(3R,4S)-3-fluorooxan-4-yl] 4-methylbenzenesulfonate);[(3S,4R)-3-fluorooxan-4-yl] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: (1R)-2-aminocyclobutan-1-ol;7-[benzyl(methyl)amino]-5-[1-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 7-[benzyl(methyl)amino]-5-[1-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;(3R,4S)-3-fluorooxan-4-ol;tris([(3R,4S)-3-fluorooxan-4-yl] 4-methylbenzenesulfonate);[(3S,4R)-3-fluorooxan-4-yl] 4-methylbenzenesulfonate
• PubChem CID: 159195477
• Molecular Formula: C137H154F7N19O27S4
• Molecular Weight: 2760.10 g/mol
• Exact Mass: 2758.00
• IUPAC Name: (1R)-2-aminocyclobutan-1-ol;7-[benzyl(methyl)amino]-5-[1-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 7-[benzyl(methyl)amino]-5-[1-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;(3R,4S)-3-fluorooxan-4-ol;tris([(3R,4S)-3-fluorooxan-4-yl] 4-methylbenzenesulfonate);[(3S,4R)-3-fluorooxan-4-yl] 4-methylbenzenesulfonate
• SMILES: CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3c[nH]c4ncccc34)nc12.CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cn([C@@H]4CCOC[C@H]4F)c4ncccc34)nc12.CN(Cc1ccccc1)c1cc(-c2cn([C@@H]3CCOC[C@H]3F)c3ncccc23)nc2c(C(=O)O)cnn12.Cc1ccc(S(=O)(=O)O[C@@H]2CCOC[C@@H]2F)cc1.Cc1ccc(S(=O)(=O)O[C@H]2CCOC[C@H]2F)cc1.Cc1ccc(S(=O)(=O)O[C@H]2CCOC[C@H]2F)cc1.Cc1ccc(S(=O)(=O)O[C@H]2CCOC[C@H]2F)cc1.NC1CC[C@H]1O.O[C@H]1CCOC[C@H]1F
• InChI: InChI=1S/C29H29FN6O3.C27H25FN6O3.C24H22N6O2.4C12H15FO4S.C5H9FO2.C4H9NO/c1-3-39-29(37)21-15-32-36-26(34(2)16-19-8-5-4-6-9-19)14-24(33-28(21)36)22-17-35(25-11-13-38-18-23(25)30)27-20(22)10-7-12-31-27;1-32(14-17-6-3-2-4-7-17)24-12-22(31-26-19(27(35)36)13-30-34(24)26)20-15-33(23-9-11-37-16-21(23)28)25-18(20)8-5-10-29-25;1-3-32-24(31)19-14-27-30-21(29(2)15-16-8-5-4-6-9-16)12-20(28-23(19)30)18-13-26-22-17(18)10-7-11-25-22;4*1-9-2-4-10(5-3-9)18(14,15)17-12-6-7-16-8-11(12)13;6-4-3-8-2-1-5(4)7;5-3-1-2-4(3)6/h4-10,12,14-15,17,23,25H,3,11,13,16,18H2,1-2H3;2-8,10,12-13,15,21,23H,9,11,14,16H2,1H3,(H,35,36);4-14H,3,15H2,1-2H3,(H,25,26);4*2-5,11-12H,6-8H2,1H3;4-5,7H,1-3H2;3-4,6H,1-2,5H2/t23-,25-;21-,23-;;4*11-,12+;4-,5+;3?,4-/m11.111011/s1
• InChIKey: KOPLCFXTMBVMPE-RKHTURKNSA-N
• XLogP: 20.21
• TPSA: 559.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 44
• Rotatable Bonds: 31
• Heavy Atoms: 194
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2760.10
LogP ≤ 5	20.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R)-2-aminocyclobutan-1-ol;7-[benzyl(methyl)amino]-5-[1-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 7-[benzyl(methyl)amino]-5-[1-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;(3R,4S)-3-fluorooxan-4-ol;tris([(3R,4S)-3-fluorooxan-4-yl] 4-methylbenzenesulfonate);[(3S,4R)-3-fluorooxan-4-yl] 4-methylbenzenesulfonate?

The IUPAC name of (1R)-2-aminocyclobutan-1-ol;7-[benzyl(methyl)amino]-5-[1-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 7-[benzyl(methyl)amino]-5-[1-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;(3R,4S)-3-fluorooxan-4-ol;tris([(3R,4S)-3-fluorooxan-4-yl] 4-methylbenzenesulfonate);[(3S,4R)-3-fluorooxan-4-yl] 4-methylbenzenesulfonate (CID 159195477) is (1R)-2-aminocyclobutan-1-ol;7-[benzyl(methyl)amino]-5-[1-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 7-[benzyl(methyl)amino]-5-[1-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;(3R,4S)-3-fluorooxan-4-ol;tris([(3R,4S)-3-fluorooxan-4-yl] 4-methylbenzenesulfonate);[(3S,4R)-3-fluorooxan-4-yl] 4-methylbenzenesulfonate.

What is the SMILES notation for (1R)-2-aminocyclobutan-1-ol;7-[benzyl(methyl)amino]-5-[1-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 7-[benzyl(methyl)amino]-5-[1-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;(3R,4S)-3-fluorooxan-4-ol;tris([(3R,4S)-3-fluorooxan-4-yl] 4-methylbenzenesulfonate);[(3S,4R)-3-fluorooxan-4-yl] 4-methylbenzenesulfonate?

The canonical SMILES for (1R)-2-aminocyclobutan-1-ol;7-[benzyl(methyl)amino]-5-[1-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 7-[benzyl(methyl)amino]-5-[1-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;(3R,4S)-3-fluorooxan-4-ol;tris([(3R,4S)-3-fluorooxan-4-yl] 4-methylbenzenesulfonate);[(3S,4R)-3-fluorooxan-4-yl] 4-methylbenzenesulfonate is CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3c[nH]c4ncccc34)nc12.CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cn([C@@H]4CCOC[C@H]4F)c4ncccc34)nc12.CN(Cc1ccccc1)c1cc(-c2cn([C@@H]3CCOC[C@H]3F)c3ncccc23)nc2c(C(=O)O)cnn12.Cc1ccc(S(=O)(=O)O[C@@H]2CCOC[C@@H]2F)cc1.Cc1ccc(S(=O)(=O)O[C@H]2CCOC[C@H]2F)cc1.Cc1ccc(S(=O)(=O)O[C@H]2CCOC[C@H]2F)cc1.Cc1ccc(S(=O)(=O)O[C@H]2CCOC[C@H]2F)cc1.NC1CC[C@H]1O.O[C@H]1CCOC[C@H]1F.

What is the InChIKey of (1R)-2-aminocyclobutan-1-ol;7-[benzyl(methyl)amino]-5-[1-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 7-[benzyl(methyl)amino]-5-[1-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;(3R,4S)-3-fluorooxan-4-ol;tris([(3R,4S)-3-fluorooxan-4-yl] 4-methylbenzenesulfonate);[(3S,4R)-3-fluorooxan-4-yl] 4-methylbenzenesulfonate?

The InChIKey is KOPLCFXTMBVMPE-RKHTURKNSA-N. The full InChI is InChI=1S/C29H29FN6O3.C27H25FN6O3.C24H22N6O2.4C12H15FO4S.C5H9FO2.C4H9NO/c1-3-39-29(37)21-15-32-36-26(34(2)16-19-8-5-4-6-9-19)14-24(33-28(21)36)22-17-35(25-11-13-38-18-23(25)30)27-20(22)10-7-12-31-27;1-32(14-17-6-3-2-4-7-17)24-12-22(31-26-19(27(35)36)13-30-34(24)26)20-15-33(23-9-11-37-16-21(23)28)25-18(20)8-5-10-29-25;1-3-32-24(31)19-14-27-30-21(29(2)15-16-8-5-4-6-9-16)12-20(28-23(19)30)18-13-26-22-17(18)10-7-11-25-22;4*1-9-2-4-10(5-3-9)18(14,15)17-12-6-7-16-8-11(12)13;6-4-3-8-2-1-5(4)7;5-3-1-2-4(3)6/h4-10,12,14-15,17,23,25H,3,11,13,16,18H2,1-2H3;2-8,10,12-13,15,21,23H,9,11,14,16H2,1H3,(H,35,36);4-14H,3,15H2,1-2H3,(H,25,26);4*2-5,11-12H,6-8H2,1H3;4-5,7H,1-3H2;3-4,6H,1-2,5H2/t23-,25-;21-,23-;;4*11-,12+;4-,5+;3?,4-/m11.111011/s1.

What are the key properties of (1R)-2-aminocyclobutan-1-ol;7-[benzyl(methyl)amino]-5-[1-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 7-[benzyl(methyl)amino]-5-[1-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;(3R,4S)-3-fluorooxan-4-ol;tris([(3R,4S)-3-fluorooxan-4-yl] 4-methylbenzenesulfonate);[(3S,4R)-3-fluorooxan-4-yl] 4-methylbenzenesulfonate?

(1R)-2-aminocyclobutan-1-ol;7-[benzyl(methyl)amino]-5-[1-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 7-[benzyl(methyl)amino]-5-[1-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;(3R,4S)-3-fluorooxan-4-ol;tris([(3R,4S)-3-fluorooxan-4-yl] 4-methylbenzenesulfonate);[(3S,4R)-3-fluorooxan-4-yl] 4-methylbenzenesulfonate has a molecular weight of 2760.10 g/mol, XLogP of 20.21, 31 rotatable bonds, 5 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-2-aminocyclobutan-1-ol;7-[benzyl(methyl)amino]-5-[1-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 7-[benzyl(methyl)amino]-5-[1-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;(3R,4S)-3-fluorooxan-4-ol;tris([(3R,4S)-3-fluorooxan-4-yl] 4-methylbenzenesulfonate);[(3S,4R)-3-fluorooxan-4-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 159195477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).