lithium;ethanol;ethyl 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-carboxylate;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;hydroxide

C54H75F2LiN14O10 — CID 157361024

About lithium;ethanol;ethyl 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-carboxylate;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;hydroxide

lithium;ethanol;ethyl 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-carboxylate;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;hydroxide (PubChem CID 157361024) has the molecular formula C54H75F2LiN14O10 and a molecular weight of 1125.22 g/mol. Its IUPAC name is lithium;ethanol;ethyl 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-carboxylate;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;hydroxide.

Molecular Properties

• Compound Name: lithium;ethanol;ethyl 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-carboxylate;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;hydroxide
• PubChem CID: 157361024
• Molecular Formula: C54H75F2LiN14O10
• Molecular Weight: 1125.22 g/mol
• Exact Mass: 1124.59
• IUPAC Name: lithium;ethanol;ethyl 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-carboxylate;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;hydroxide
• SMILES: CCN(CCc1ncc(F)cc1C1CCCN1c1ccn2ncc(C(=O)O)c2n1)NC(=O)OC(C)(C)C.CCO.CCOC(=O)c1cnn2ccc(N3CCCC3c3cc(F)cnc3CCN(CC)NC(=O)OC(C)(C)C)nc12.[Li+].[OH-]
• InChI: InChI=1S/C27H36FN7O4.C25H32FN7O4.C2H6O.Li.H2O/c1-6-33(32-26(37)39-27(3,4)5)13-10-21-19(15-18(28)16-29-21)22-9-8-12-34(22)23-11-14-35-24(31-23)20(17-30-35)25(36)38-7-2;1-5-31(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;1-2-3;;/h11,14-17,22H,6-10,12-13H2,1-5H3,(H,32,37);9,12-15,20H,5-8,10-11H2,1-4H3,(H,30,36)(H,34,35);3H,2H2,1H3;;1H2/q;;;+1;/p-1
• InChIKey: BIQGNBLYGIIHPO-UHFFFAOYSA-M
• XLogP: 4.52
• TPSA: 289.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1125.22
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;ethanol;ethyl 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-carboxylate;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;hydroxide?

The IUPAC name of lithium;ethanol;ethyl 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-carboxylate;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;hydroxide (CID 157361024) is lithium;ethanol;ethyl 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-carboxylate;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;hydroxide.

What is the SMILES notation for lithium;ethanol;ethyl 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-carboxylate;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;hydroxide?

The canonical SMILES for lithium;ethanol;ethyl 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-carboxylate;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;hydroxide is CCN(CCc1ncc(F)cc1C1CCCN1c1ccn2ncc(C(=O)O)c2n1)NC(=O)OC(C)(C)C.CCO.CCOC(=O)c1cnn2ccc(N3CCCC3c3cc(F)cnc3CCN(CC)NC(=O)OC(C)(C)C)nc12.[Li+].[OH-].

What is the InChIKey of lithium;ethanol;ethyl 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-carboxylate;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;hydroxide?

The InChIKey is BIQGNBLYGIIHPO-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H36FN7O4.C25H32FN7O4.C2H6O.Li.H2O/c1-6-33(32-26(37)39-27(3,4)5)13-10-21-19(15-18(28)16-29-21)22-9-8-12-34(22)23-11-14-35-24(31-23)20(17-30-35)25(36)38-7-2;1-5-31(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;1-2-3;;/h11,14-17,22H,6-10,12-13H2,1-5H3,(H,32,37);9,12-15,20H,5-8,10-11H2,1-4H3,(H,30,36)(H,34,35);3H,2H2,1H3;;1H2/q;;;+1;/p-1.

What are the key properties of lithium;ethanol;ethyl 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-carboxylate;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;hydroxide?

lithium;ethanol;ethyl 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-carboxylate;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;hydroxide has a molecular weight of 1125.22 g/mol, XLogP of 4.52, 17 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;ethanol;ethyl 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-carboxylate;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;hydroxide is sourced from PubChem (CID 157361024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).