lithium;(1S)-1-(3-aminophenyl)ethanol;1-[(2-cyano-4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid;cyclopenta-1,3-diene-1-carbonyl chloride;deuterio(fluoro)methane;ethyl 1-[(2-cyano-4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate;ethyl 1-[(2-cyano-4-fluorophenyl)methyl]-7-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate;hydroxide

C78H82ClF5LiN15O11 — CID 157282101

About lithium;(1S)-1-(3-aminophenyl)ethanol;1-[(2-cyano-4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid;cyclopenta-1,3-diene-1-carbonyl chloride;deuterio(fluoro)methane;ethyl 1-[(2-cyano-4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate;ethyl 1-[(2-cyano-4-fluorophenyl)methyl]-7-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate;hydroxide

lithium;(1S)-1-(3-aminophenyl)ethanol;1-[(2-cyano-4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid;cyclopenta-1,3-diene-1-carbonyl chloride;deuterio(fluoro)methane;ethyl 1-[(2-cyano-4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate;ethyl 1-[(2-cyano-4-fluorophenyl)methyl]-7-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate;hydroxide (PubChem CID 157282101) has the molecular formula C78H82ClF5LiN15O11 and a molecular weight of 1545.00 g/mol. Its IUPAC name is lithium;(1S)-1-(3-aminophenyl)ethanol;1-[(2-cyano-4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid;cyclopenta-1,3-diene-1-carbonyl chloride;deuterio(fluoro)methane;ethyl 1-[(2-cyano-4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate;ethyl 1-[(2-cyano-4-fluorophenyl)methyl]-7-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate;hydroxide.

Molecular Properties

• Compound Name: lithium;(1S)-1-(3-aminophenyl)ethanol;1-[(2-cyano-4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid;cyclopenta-1,3-diene-1-carbonyl chloride;deuterio(fluoro)methane;ethyl 1-[(2-cyano-4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate;ethyl 1-[(2-cyano-4-fluorophenyl)methyl]-7-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate;hydroxide
• PubChem CID: 157282101
• Molecular Formula: C78H82ClF5LiN15O11
• Molecular Weight: 1545.00 g/mol
• Exact Mass: 1543.62
• IUPAC Name: lithium;(1S)-1-(3-aminophenyl)ethanol;1-[(2-cyano-4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid;cyclopenta-1,3-diene-1-carbonyl chloride;deuterio(fluoro)methane;ethyl 1-[(2-cyano-4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate;ethyl 1-[(2-cyano-4-fluorophenyl)methyl]-7-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate;hydroxide
• SMILES: CC1CN(C(=O)c2ccc[nH]2)Cc2c(C(=O)O)nn(Cc3ccc(F)cc3C#N)c21.CCOC(=O)c1nn(Cc2ccc(F)cc2C#N)c2c1CN(C(=O)c1ccc[nH]1)CC2C.CCOC(=O)c1nn(Cc2ccc(F)cc2C#N)c2c1CNCC2C.C[C@H](O)c1cccc(N)c1.O=C(Cl)C1=CC=CC1.[2H]CF.[2H]CF.[Li+].[OH-]
• InChI: InChI=1S/C23H22FN5O3.C21H18FN5O3.C18H19FN4O2.C8H11NO.C6H5ClO.2CH3F.Li.H2O/c1-3-32-23(31)20-18-13-28(22(30)19-5-4-8-26-19)11-14(2)21(18)29(27-20)12-15-6-7-17(24)9-16(15)10-25;1-12-9-26(20(28)17-3-2-6-24-17)11-16-18(21(29)30)25-27(19(12)16)10-13-4-5-15(22)7-14(13)8-23;1-3-25-18(24)16-15-9-21-8-11(2)17(15)23(22-16)10-12-4-5-14(19)6-13(12)7-20;1-6(10)7-3-2-4-8(9)5-7;7-6(8)5-3-1-2-4-5;2*1-2;;/h4-9,14,26H,3,11-13H2,1-2H3;2-7,12,24H,9-11H2,1H3,(H,29,30);4-6,11,21H,3,8-10H2,1-2H3;2-6,10H,9H2,1H3;1-3H,4H2;2*1H3;;1H2/q;;;;;;;+1;/p-1/t;;;6-;;;;;/m...0...../s1/i;;;;;2*1D
• InChIKey: AZUAAZILOHVUGX-OVXXIXDHSA-M
• XLogP: 9.22
• TPSA: 392.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1545.00
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;(1S)-1-(3-aminophenyl)ethanol;1-[(2-cyano-4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid;cyclopenta-1,3-diene-1-carbonyl chloride;deuterio(fluoro)methane;ethyl 1-[(2-cyano-4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate;ethyl 1-[(2-cyano-4-fluorophenyl)methyl]-7-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate;hydroxide?

The IUPAC name of lithium;(1S)-1-(3-aminophenyl)ethanol;1-[(2-cyano-4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid;cyclopenta-1,3-diene-1-carbonyl chloride;deuterio(fluoro)methane;ethyl 1-[(2-cyano-4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate;ethyl 1-[(2-cyano-4-fluorophenyl)methyl]-7-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate;hydroxide (CID 157282101) is lithium;(1S)-1-(3-aminophenyl)ethanol;1-[(2-cyano-4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid;cyclopenta-1,3-diene-1-carbonyl chloride;deuterio(fluoro)methane;ethyl 1-[(2-cyano-4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate;ethyl 1-[(2-cyano-4-fluorophenyl)methyl]-7-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate;hydroxide.

What is the SMILES notation for lithium;(1S)-1-(3-aminophenyl)ethanol;1-[(2-cyano-4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid;cyclopenta-1,3-diene-1-carbonyl chloride;deuterio(fluoro)methane;ethyl 1-[(2-cyano-4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate;ethyl 1-[(2-cyano-4-fluorophenyl)methyl]-7-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate;hydroxide?

The canonical SMILES for lithium;(1S)-1-(3-aminophenyl)ethanol;1-[(2-cyano-4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid;cyclopenta-1,3-diene-1-carbonyl chloride;deuterio(fluoro)methane;ethyl 1-[(2-cyano-4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate;ethyl 1-[(2-cyano-4-fluorophenyl)methyl]-7-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate;hydroxide is CC1CN(C(=O)c2ccc[nH]2)Cc2c(C(=O)O)nn(Cc3ccc(F)cc3C#N)c21.CCOC(=O)c1nn(Cc2ccc(F)cc2C#N)c2c1CN(C(=O)c1ccc[nH]1)CC2C.CCOC(=O)c1nn(Cc2ccc(F)cc2C#N)c2c1CNCC2C.C[C@H](O)c1cccc(N)c1.O=C(Cl)C1=CC=CC1.[2H]CF.[2H]CF.[Li+].[OH-].

What is the InChIKey of lithium;(1S)-1-(3-aminophenyl)ethanol;1-[(2-cyano-4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid;cyclopenta-1,3-diene-1-carbonyl chloride;deuterio(fluoro)methane;ethyl 1-[(2-cyano-4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate;ethyl 1-[(2-cyano-4-fluorophenyl)methyl]-7-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate;hydroxide?

The InChIKey is AZUAAZILOHVUGX-OVXXIXDHSA-M. The full InChI is InChI=1S/C23H22FN5O3.C21H18FN5O3.C18H19FN4O2.C8H11NO.C6H5ClO.2CH3F.Li.H2O/c1-3-32-23(31)20-18-13-28(22(30)19-5-4-8-26-19)11-14(2)21(18)29(27-20)12-15-6-7-17(24)9-16(15)10-25;1-12-9-26(20(28)17-3-2-6-24-17)11-16-18(21(29)30)25-27(19(12)16)10-13-4-5-15(22)7-14(13)8-23;1-3-25-18(24)16-15-9-21-8-11(2)17(15)23(22-16)10-12-4-5-14(19)6-13(12)7-20;1-6(10)7-3-2-4-8(9)5-7;7-6(8)5-3-1-2-4-5;2*1-2;;/h4-9,14,26H,3,11-13H2,1-2H3;2-7,12,24H,9-11H2,1H3,(H,29,30);4-6,11,21H,3,8-10H2,1-2H3;2-6,10H,9H2,1H3;1-3H,4H2;2*1H3;;1H2/q;;;;;;;+1;/p-1/t;;;6-;;;;;/m...0...../s1/i;;;;;2*1D;;.

What are the key properties of lithium;(1S)-1-(3-aminophenyl)ethanol;1-[(2-cyano-4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid;cyclopenta-1,3-diene-1-carbonyl chloride;deuterio(fluoro)methane;ethyl 1-[(2-cyano-4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate;ethyl 1-[(2-cyano-4-fluorophenyl)methyl]-7-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate;hydroxide?

lithium;(1S)-1-(3-aminophenyl)ethanol;1-[(2-cyano-4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid;cyclopenta-1,3-diene-1-carbonyl chloride;deuterio(fluoro)methane;ethyl 1-[(2-cyano-4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate;ethyl 1-[(2-cyano-4-fluorophenyl)methyl]-7-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate;hydroxide has a molecular weight of 1545.00 g/mol, XLogP of 9.22, 15 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;(1S)-1-(3-aminophenyl)ethanol;1-[(2-cyano-4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid;cyclopenta-1,3-diene-1-carbonyl chloride;deuterio(fluoro)methane;ethyl 1-[(2-cyano-4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate;ethyl 1-[(2-cyano-4-fluorophenyl)methyl]-7-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate;hydroxide is sourced from PubChem (CID 157282101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).