lithium;aniline;tert-butyl 4-[[1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carbonyl]amino]piperidine-1-carboxylate;chloro(diazenyl)diazene;cyclopenta-1,3-diene-1-carboxylic acid;deuterio(fluoro)methane;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate;1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid;methane;methanol;[(2-oxohydrazinyl)hydrazinylidene]azanide;hydrochloride

C105H130Cl2F6LiN27O16 — CID 159435201

About lithium;aniline;tert-butyl 4-[[1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carbonyl]amino]piperidine-1-carboxylate;chloro(diazenyl)diazene;cyclopenta-1,3-diene-1-carboxylic acid;deuterio(fluoro)methane;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate;1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid;methane;methanol;[(2-oxohydrazinyl)hydrazinylidene]azanide;hydrochloride

lithium;aniline;tert-butyl 4-[[1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carbonyl]amino]piperidine-1-carboxylate;chloro(diazenyl)diazene;cyclopenta-1,3-diene-1-carboxylic acid;deuterio(fluoro)methane;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate;1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid;methane;methanol;[(2-oxohydrazinyl)hydrazinylidene]azanide;hydrochloride (PubChem CID 159435201) has the molecular formula C105H130Cl2F6LiN27O16 and a molecular weight of 2220.22 g/mol. Its IUPAC name is lithium;aniline;tert-butyl 4-[[1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carbonyl]amino]piperidine-1-carboxylate;chloro(diazenyl)diazene;cyclopenta-1,3-diene-1-carboxylic acid;deuterio(fluoro)methane;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate;1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid;methane;methanol;[(2-oxohydrazinyl)hydrazinylidene]azanide;hydrochloride.

Molecular Properties

• Compound Name: lithium;aniline;tert-butyl 4-[[1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carbonyl]amino]piperidine-1-carboxylate;chloro(diazenyl)diazene;cyclopenta-1,3-diene-1-carboxylic acid;deuterio(fluoro)methane;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate;1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid;methane;methanol;[(2-oxohydrazinyl)hydrazinylidene]azanide;hydrochloride
• PubChem CID: 159435201
• Molecular Formula: C105H130Cl2F6LiN27O16
• Molecular Weight: 2220.22 g/mol
• Exact Mass: 2217.98
• IUPAC Name: lithium;aniline;tert-butyl 4-[[1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carbonyl]amino]piperidine-1-carboxylate;chloro(diazenyl)diazene;cyclopenta-1,3-diene-1-carboxylic acid;deuterio(fluoro)methane;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate;1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid;methane;methanol;[(2-oxohydrazinyl)hydrazinylidene]azanide;hydrochloride
• SMILES: C.CC1CN(C(=O)c2ccc[nH]2)Cc2c(C(=O)NC3CCN(C(=O)OC(C)(C)C)CC3)nn(Cc3ccc(F)cc3)c21.CC1CN(C(=O)c2ccc[nH]2)Cc2c(C(=O)O)nn(Cc3ccc(F)cc3)c21.CCOC(=O)c1nn(Cc2ccc(F)cc2)c2c1CN(C(=O)c1ccc[nH]1)CC2C.CCOC(=O)c1nn(Cc2ccc(F)cc2)c2c1CNCC2C.CO.Cl.Nc1ccccc1.O=C(O)C1=CC=CC1.[2H]CF.[2H]CF.[H]/N=N/N=NCl.[Li+].[N-]=NNNN=O
• InChI: InChI=1S/C30H37FN6O4.C22H23FN4O3.C20H19FN4O3.C17H20FN3O2.C6H7N.C6H6O2.2CH3F.CH4O.CH4.ClHN4.ClH.Li.H2N5O/c1-19-16-36(28(39)24-6-5-13-32-24)18-23-25(34-37(26(19)23)17-20-7-9-21(31)10-8-20)27(38)33-22-11-14-35(15-12-22)29(40)41-30(2,3)4;1-3-30-22(29)19-17-13-26(21(28)18-5-4-10-24-18)11-14(2)20(17)27(25-19)12-15-6-8-16(23)9-7-15;1-12-9-24(19(26)16-3-2-8-22-16)11-15-17(20(27)28)23-25(18(12)15)10-13-4-6-14(21)7-5-13;1-3-23-17(22)15-14-9-19-8-11(2)16(14)21(20-15)10-12-4-6-13(18)7-5-12;7-6-4-2-1-3-5-6;7-6(8)5-3-1-2-4-5;3*1-2;;1-3-5-4-2;;;1-2-3-4-5-6/h5-10,13,19,22,32H,11-12,14-18H2,1-4H3,(H,33,38);4-10,14,24H,3,11-13H2,1-2H3;2-8,12,22H,9-11H2,1H3,(H,27,28);4-7,11,19H,3,8-10H2,1-2H3;1-5H,7H2;1-3H,4H2,(H,7,8);2*1H3;2H,1H3;1H4;2H;1H;;(H2-,1,2,3,4,5,6)/q;;;;;;;;;;;;+1;-1/b;;;;;;;;;;4-2+,5-3?;;;/i;;;;;;2*1D
• InChIKey: ZULZTGKPJRGTAD-XJIMFLGDSA-N
• XLogP: 15.24
• TPSA: 572.78 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 28
• Rotatable Bonds: 23
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2220.22
LogP ≤ 5	15.24
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;aniline;tert-butyl 4-[[1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carbonyl]amino]piperidine-1-carboxylate;chloro(diazenyl)diazene;cyclopenta-1,3-diene-1-carboxylic acid;deuterio(fluoro)methane;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate;1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid;methane;methanol;[(2-oxohydrazinyl)hydrazinylidene]azanide;hydrochloride?

The IUPAC name of lithium;aniline;tert-butyl 4-[[1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carbonyl]amino]piperidine-1-carboxylate;chloro(diazenyl)diazene;cyclopenta-1,3-diene-1-carboxylic acid;deuterio(fluoro)methane;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate;1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid;methane;methanol;[(2-oxohydrazinyl)hydrazinylidene]azanide;hydrochloride (CID 159435201) is lithium;aniline;tert-butyl 4-[[1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carbonyl]amino]piperidine-1-carboxylate;chloro(diazenyl)diazene;cyclopenta-1,3-diene-1-carboxylic acid;deuterio(fluoro)methane;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate;1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid;methane;methanol;[(2-oxohydrazinyl)hydrazinylidene]azanide;hydrochloride.

What is the SMILES notation for lithium;aniline;tert-butyl 4-[[1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carbonyl]amino]piperidine-1-carboxylate;chloro(diazenyl)diazene;cyclopenta-1,3-diene-1-carboxylic acid;deuterio(fluoro)methane;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate;1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid;methane;methanol;[(2-oxohydrazinyl)hydrazinylidene]azanide;hydrochloride?

The canonical SMILES for lithium;aniline;tert-butyl 4-[[1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carbonyl]amino]piperidine-1-carboxylate;chloro(diazenyl)diazene;cyclopenta-1,3-diene-1-carboxylic acid;deuterio(fluoro)methane;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate;1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid;methane;methanol;[(2-oxohydrazinyl)hydrazinylidene]azanide;hydrochloride is C.CC1CN(C(=O)c2ccc[nH]2)Cc2c(C(=O)NC3CCN(C(=O)OC(C)(C)C)CC3)nn(Cc3ccc(F)cc3)c21.CC1CN(C(=O)c2ccc[nH]2)Cc2c(C(=O)O)nn(Cc3ccc(F)cc3)c21.CCOC(=O)c1nn(Cc2ccc(F)cc2)c2c1CN(C(=O)c1ccc[nH]1)CC2C.CCOC(=O)c1nn(Cc2ccc(F)cc2)c2c1CNCC2C.CO.Cl.Nc1ccccc1.O=C(O)C1=CC=CC1.[2H]CF.[2H]CF.[H]/N=N/N=NCl.[Li+].[N-]=NNNN=O.

What is the InChIKey of lithium;aniline;tert-butyl 4-[[1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carbonyl]amino]piperidine-1-carboxylate;chloro(diazenyl)diazene;cyclopenta-1,3-diene-1-carboxylic acid;deuterio(fluoro)methane;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate;1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid;methane;methanol;[(2-oxohydrazinyl)hydrazinylidene]azanide;hydrochloride?

The InChIKey is ZULZTGKPJRGTAD-XJIMFLGDSA-N. The full InChI is InChI=1S/C30H37FN6O4.C22H23FN4O3.C20H19FN4O3.C17H20FN3O2.C6H7N.C6H6O2.2CH3F.CH4O.CH4.ClHN4.ClH.Li.H2N5O/c1-19-16-36(28(39)24-6-5-13-32-24)18-23-25(34-37(26(19)23)17-20-7-9-21(31)10-8-20)27(38)33-22-11-14-35(15-12-22)29(40)41-30(2,3)4;1-3-30-22(29)19-17-13-26(21(28)18-5-4-10-24-18)11-14(2)20(17)27(25-19)12-15-6-8-16(23)9-7-15;1-12-9-24(19(26)16-3-2-8-22-16)11-15-17(20(27)28)23-25(18(12)15)10-13-4-6-14(21)7-5-13;1-3-23-17(22)15-14-9-19-8-11(2)16(14)21(20-15)10-12-4-6-13(18)7-5-12;7-6-4-2-1-3-5-6;7-6(8)5-3-1-2-4-5;3*1-2;;1-3-5-4-2;;;1-2-3-4-5-6/h5-10,13,19,22,32H,11-12,14-18H2,1-4H3,(H,33,38);4-10,14,24H,3,11-13H2,1-2H3;2-8,12,22H,9-11H2,1H3,(H,27,28);4-7,11,19H,3,8-10H2,1-2H3;1-5H,7H2;1-3H,4H2,(H,7,8);2*1H3;2H,1H3;1H4;2H;1H;;(H2-,1,2,3,4,5,6)/q;;;;;;;;;;;;+1;-1/b;;;;;;;;;;4-2+,5-3?;;;/i;;;;;;2*1D;;;;;;.

What are the key properties of lithium;aniline;tert-butyl 4-[[1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carbonyl]amino]piperidine-1-carboxylate;chloro(diazenyl)diazene;cyclopenta-1,3-diene-1-carboxylic acid;deuterio(fluoro)methane;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate;1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid;methane;methanol;[(2-oxohydrazinyl)hydrazinylidene]azanide;hydrochloride?

lithium;aniline;tert-butyl 4-[[1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carbonyl]amino]piperidine-1-carboxylate;chloro(diazenyl)diazene;cyclopenta-1,3-diene-1-carboxylic acid;deuterio(fluoro)methane;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate;1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid;methane;methanol;[(2-oxohydrazinyl)hydrazinylidene]azanide;hydrochloride has a molecular weight of 2220.22 g/mol, XLogP of 15.24, 23 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;aniline;tert-butyl 4-[[1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carbonyl]amino]piperidine-1-carboxylate;chloro(diazenyl)diazene;cyclopenta-1,3-diene-1-carboxylic acid;deuterio(fluoro)methane;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate;1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid;methane;methanol;[(2-oxohydrazinyl)hydrazinylidene]azanide;hydrochloride is sourced from PubChem (CID 159435201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).