lithium;tert-butyl 4-[4-chloro-5-[(4-ethynylphenyl)carbamoyl]-3-methylpyrazolo[3,4-b]pyridin-1-yl]piperidine-1-carboxylate;4-chloro-N-(4-ethynylphenyl)-3-methyl-1-piperidin-4-ylpyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-3-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-3-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[3,4-b]pyridine-5-carboxylate;hydroxide

C85H99Cl4LiN18O13 — CID 158678294

About lithium;tert-butyl 4-[4-chloro-5-[(4-ethynylphenyl)carbamoyl]-3-methylpyrazolo[3,4-b]pyridin-1-yl]piperidine-1-carboxylate;4-chloro-N-(4-ethynylphenyl)-3-methyl-1-piperidin-4-ylpyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-3-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-3-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[3,4-b]pyridine-5-carboxylate;hydroxide

lithium;tert-butyl 4-[4-chloro-5-[(4-ethynylphenyl)carbamoyl]-3-methylpyrazolo[3,4-b]pyridin-1-yl]piperidine-1-carboxylate;4-chloro-N-(4-ethynylphenyl)-3-methyl-1-piperidin-4-ylpyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-3-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-3-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[3,4-b]pyridine-5-carboxylate;hydroxide (PubChem CID 158678294) has the molecular formula C85H99Cl4LiN18O13 and a molecular weight of 1729.59 g/mol. Its IUPAC name is lithium;tert-butyl 4-[4-chloro-5-[(4-ethynylphenyl)carbamoyl]-3-methylpyrazolo[3,4-b]pyridin-1-yl]piperidine-1-carboxylate;4-chloro-N-(4-ethynylphenyl)-3-methyl-1-piperidin-4-ylpyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-3-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-3-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[3,4-b]pyridine-5-carboxylate;hydroxide.

Molecular Properties

• Compound Name: lithium;tert-butyl 4-[4-chloro-5-[(4-ethynylphenyl)carbamoyl]-3-methylpyrazolo[3,4-b]pyridin-1-yl]piperidine-1-carboxylate;4-chloro-N-(4-ethynylphenyl)-3-methyl-1-piperidin-4-ylpyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-3-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-3-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[3,4-b]pyridine-5-carboxylate;hydroxide
• PubChem CID: 158678294
• Molecular Formula: C85H99Cl4LiN18O13
• Molecular Weight: 1729.59 g/mol
• Exact Mass: 1726.66
• IUPAC Name: lithium;tert-butyl 4-[4-chloro-5-[(4-ethynylphenyl)carbamoyl]-3-methylpyrazolo[3,4-b]pyridin-1-yl]piperidine-1-carboxylate;4-chloro-N-(4-ethynylphenyl)-3-methyl-1-piperidin-4-ylpyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-3-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-3-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[3,4-b]pyridine-5-carboxylate;hydroxide
• SMILES: C#Cc1ccc(NC(=O)c2cnc3c(c(C)nn3C3CCN(C(=O)OC(C)(C)C)CC3)c2Cl)cc1.C#Cc1ccc(NC(=O)c2cnc3c(c(C)nn3C3CCNCC3)c2Cl)cc1.CCOC(=O)c1cnc2c(c(C)nn2C2CCN(C(=O)OC(C)(C)C)CC2)c1Cl.Cc1nn(C2CCN(C(=O)OC(C)(C)C)CC2)c2ncc(C(=O)O)c(Cl)c12.[Li+].[OH-]
• InChI: InChI=1S/C26H28ClN5O3.C21H20ClN5O.C20H27ClN4O4.C18H23ClN4O4.Li.H2O/c1-6-17-7-9-18(10-8-17)29-24(33)20-15-28-23-21(22(20)27)16(2)30-32(23)19-11-13-31(14-12-19)25(34)35-26(3,4)5;1-3-14-4-6-15(7-5-14)25-21(28)17-12-24-20-18(19(17)22)13(2)26-27(20)16-8-10-23-11-9-16;1-6-28-18(26)14-11-22-17-15(16(14)21)12(2)23-25(17)13-7-9-24(10-8-13)19(27)29-20(3,4)5;1-10-13-14(19)12(16(24)25)9-20-15(13)23(21-10)11-5-7-22(8-6-11)17(26)27-18(2,3)4;;/h1,7-10,15,19H,11-14H2,2-5H3,(H,29,33);1,4-7,12,16,23H,8-11H2,2H3,(H,25,28);11,13H,6-10H2,1-5H3;9,11H,5-8H2,1-4H3,(H,24,25);;1H2/q;;;;+1;/p-1
• InChIKey: IEUKOEYVVYZFHZ-UHFFFAOYSA-M
• XLogP: 13.38
• TPSA: 375.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 11
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1729.59
LogP ≤ 5	13.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;tert-butyl 4-[4-chloro-5-[(4-ethynylphenyl)carbamoyl]-3-methylpyrazolo[3,4-b]pyridin-1-yl]piperidine-1-carboxylate;4-chloro-N-(4-ethynylphenyl)-3-methyl-1-piperidin-4-ylpyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-3-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-3-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[3,4-b]pyridine-5-carboxylate;hydroxide?

The IUPAC name of lithium;tert-butyl 4-[4-chloro-5-[(4-ethynylphenyl)carbamoyl]-3-methylpyrazolo[3,4-b]pyridin-1-yl]piperidine-1-carboxylate;4-chloro-N-(4-ethynylphenyl)-3-methyl-1-piperidin-4-ylpyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-3-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-3-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[3,4-b]pyridine-5-carboxylate;hydroxide (CID 158678294) is lithium;tert-butyl 4-[4-chloro-5-[(4-ethynylphenyl)carbamoyl]-3-methylpyrazolo[3,4-b]pyridin-1-yl]piperidine-1-carboxylate;4-chloro-N-(4-ethynylphenyl)-3-methyl-1-piperidin-4-ylpyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-3-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-3-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[3,4-b]pyridine-5-carboxylate;hydroxide.

What is the SMILES notation for lithium;tert-butyl 4-[4-chloro-5-[(4-ethynylphenyl)carbamoyl]-3-methylpyrazolo[3,4-b]pyridin-1-yl]piperidine-1-carboxylate;4-chloro-N-(4-ethynylphenyl)-3-methyl-1-piperidin-4-ylpyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-3-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-3-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[3,4-b]pyridine-5-carboxylate;hydroxide?

The canonical SMILES for lithium;tert-butyl 4-[4-chloro-5-[(4-ethynylphenyl)carbamoyl]-3-methylpyrazolo[3,4-b]pyridin-1-yl]piperidine-1-carboxylate;4-chloro-N-(4-ethynylphenyl)-3-methyl-1-piperidin-4-ylpyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-3-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-3-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[3,4-b]pyridine-5-carboxylate;hydroxide is C#Cc1ccc(NC(=O)c2cnc3c(c(C)nn3C3CCN(C(=O)OC(C)(C)C)CC3)c2Cl)cc1.C#Cc1ccc(NC(=O)c2cnc3c(c(C)nn3C3CCNCC3)c2Cl)cc1.CCOC(=O)c1cnc2c(c(C)nn2C2CCN(C(=O)OC(C)(C)C)CC2)c1Cl.Cc1nn(C2CCN(C(=O)OC(C)(C)C)CC2)c2ncc(C(=O)O)c(Cl)c12.[Li+].[OH-].

What is the InChIKey of lithium;tert-butyl 4-[4-chloro-5-[(4-ethynylphenyl)carbamoyl]-3-methylpyrazolo[3,4-b]pyridin-1-yl]piperidine-1-carboxylate;4-chloro-N-(4-ethynylphenyl)-3-methyl-1-piperidin-4-ylpyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-3-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-3-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[3,4-b]pyridine-5-carboxylate;hydroxide?

The InChIKey is IEUKOEYVVYZFHZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H28ClN5O3.C21H20ClN5O.C20H27ClN4O4.C18H23ClN4O4.Li.H2O/c1-6-17-7-9-18(10-8-17)29-24(33)20-15-28-23-21(22(20)27)16(2)30-32(23)19-11-13-31(14-12-19)25(34)35-26(3,4)5;1-3-14-4-6-15(7-5-14)25-21(28)17-12-24-20-18(19(17)22)13(2)26-27(20)16-8-10-23-11-9-16;1-6-28-18(26)14-11-22-17-15(16(14)21)12(2)23-25(17)13-7-9-24(10-8-13)19(27)29-20(3,4)5;1-10-13-14(19)12(16(24)25)9-20-15(13)23(21-10)11-5-7-22(8-6-11)17(26)27-18(2,3)4;;/h1,7-10,15,19H,11-14H2,2-5H3,(H,29,33);1,4-7,12,16,23H,8-11H2,2H3,(H,25,28);11,13H,6-10H2,1-5H3;9,11H,5-8H2,1-4H3,(H,24,25);;1H2/q;;;;+1;/p-1.

What are the key properties of lithium;tert-butyl 4-[4-chloro-5-[(4-ethynylphenyl)carbamoyl]-3-methylpyrazolo[3,4-b]pyridin-1-yl]piperidine-1-carboxylate;4-chloro-N-(4-ethynylphenyl)-3-methyl-1-piperidin-4-ylpyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-3-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-3-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[3,4-b]pyridine-5-carboxylate;hydroxide?

lithium;tert-butyl 4-[4-chloro-5-[(4-ethynylphenyl)carbamoyl]-3-methylpyrazolo[3,4-b]pyridin-1-yl]piperidine-1-carboxylate;4-chloro-N-(4-ethynylphenyl)-3-methyl-1-piperidin-4-ylpyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-3-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-3-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[3,4-b]pyridine-5-carboxylate;hydroxide has a molecular weight of 1729.59 g/mol, XLogP of 13.38, 11 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;tert-butyl 4-[4-chloro-5-[(4-ethynylphenyl)carbamoyl]-3-methylpyrazolo[3,4-b]pyridin-1-yl]piperidine-1-carboxylate;4-chloro-N-(4-ethynylphenyl)-3-methyl-1-piperidin-4-ylpyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-3-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-3-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[3,4-b]pyridine-5-carboxylate;hydroxide is sourced from PubChem (CID 158678294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).