Ethyl 1-(2-chloro-4-pyridinyl)-3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-2,3-dihydropyrazolo[3,4-b]pyridine-6-carboxylate;ethyl 3-cyclobutyl-1-[2-(3,6-dihydro-2H-pyran-4-yl)-4-pyridinyl]-4-[4-(methoxymethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-1-[2-(oxan-4-yl)-4-pyridinyl]pyrazolo[5,4-b]pyridine-6-carboxylate

C₈₅H₁₀₈ClN₁₅O₁₁ — CID 158081755

About Ethyl 1-(2-chloro-4-pyridinyl)-3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-2,3-dihydropyrazolo[3,4-b]pyridine-6-carboxylate;ethyl 3-cyclobutyl-1-[2-(3,6-dihydro-2H-pyran-4-yl)-4-pyridinyl]-4-[4-(methoxymethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-1-[2-(oxan-4-yl)-4-pyridinyl]pyrazolo[5,4-b]pyridine-6-carboxylate

Ethyl 1-(2-chloro-4-pyridinyl)-3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-2,3-dihydropyrazolo[3,4-b]pyridine-6-carboxylate;ethyl 3-cyclobutyl-1-[2-(3,6-dihydro-2H-pyran-4-yl)-4-pyridinyl]-4-[4-(methoxymethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-1-[2-(oxan-4-yl)-4-pyridinyl]pyrazolo[5,4-b]pyridine-6-carboxylate (PubChem CID 158081755) has the molecular formula C₈₅H₁₀₈ClN₁₅O₁₁ and a molecular weight of 1551.35 g/mol. Its IUPAC name is ethyl 1-(2-chloro-4-pyridinyl)-3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-2,3-dihydropyrazolo[3,4-b]pyridine-6-carboxylate;ethyl 3-cyclobutyl-1-[2-(3,6-dihydro-2H-pyran-4-yl)-4-pyridinyl]-4-[4-(methoxymethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-1-[2-(oxan-4-yl)-4-pyridinyl]pyrazolo[5,4-b]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: Ethyl 1-(2-chloro-4-pyridinyl)-3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-2,3-dihydropyrazolo[3,4-b]pyridine-6-carboxylate;ethyl 3-cyclobutyl-1-[2-(3,6-dihydro-2H-pyran-4-yl)-4-pyridinyl]-4-[4-(methoxymethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-1-[2-(oxan-4-yl)-4-pyridinyl]pyrazolo[5,4-b]pyridine-6-carboxylate
• PubChem CID: 158081755
• Molecular Formula: C₈₅H₁₀₈ClN₁₅O₁₁
• Molecular Weight: 1551.35 g/mol
• Exact Mass: 1549.80
• IUPAC Name: ethyl 1-(2-chloro-4-pyridinyl)-3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-2,3-dihydropyrazolo[3,4-b]pyridine-6-carboxylate;ethyl 3-cyclobutyl-1-[2-(3,6-dihydro-2H-pyran-4-yl)-4-pyridinyl]-4-[4-(methoxymethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-1-[2-(oxan-4-yl)-4-pyridinyl]pyrazolo[5,4-b]pyridine-6-carboxylate
• SMILES: CCOC(=O)c1cc(N2CCC(COC)CC2)c2c(C3CCC3)nn(-c3ccnc(C4=CCOCC4)c3)c2n1.CCOC(=O)c1cc(N2CCC(COC)CC2)c2c(C3CCC3)nn(-c3ccnc(C4CCOCC4)c3)c2n1.CCOC(=O)c1cc(N2CCC(COC)CC2)c2c(n1)N(c1ccnc(Cl)c1)NC2C1CCC1
• InChI: InChI=1S/C30H39N5O4.C30H37N5O4.C25H32ClN5O3/c2*1-3-39-30(36)25-18-26(34-13-8-20(9-14-34)19-37-2)27-28(22-5-4-6-22)33-35(29(27)32-25)23-7-12-31-24(17-23)21-10-15-38-16-11-21;1-3-34-25(32)19-14-20(30-11-8-16(9-12-30)15-33-2)22-23(17-5-4-6-17)29-31(24(22)28-19)18-7-10-27-21(26)13-18/h7,12,17-18,20-22H,3-6,8-11,13-16,19H2,1-2H3;7,10,12,17-18,20,22H,3-6,8-9,11,13-16,19H2,1-2H3;7,10,13-14,16-17,23,29H,3-6,8-9,11-12,15H2,1-2H3
• InChIKey: FNAOUEJVPSOUKH-UHFFFAOYSA-N
• XLogP: 14.61
• TPSA: 263.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 26
• Rotatable Bonds: 23
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1551.35
LogP ≤ 5	14.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Ethyl 1-(2-chloro-4-pyridinyl)-3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-2,3-dihydropyrazolo[3,4-b]pyridine-6-carboxylate;ethyl 3-cyclobutyl-1-[2-(3,6-dihydro-2H-pyran-4-yl)-4-pyridinyl]-4-[4-(methoxymethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-1-[2-(oxan-4-yl)-4-pyridinyl]pyrazolo[5,4-b]pyridine-6-carboxylate?

The IUPAC name of Ethyl 1-(2-chloro-4-pyridinyl)-3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-2,3-dihydropyrazolo[3,4-b]pyridine-6-carboxylate;ethyl 3-cyclobutyl-1-[2-(3,6-dihydro-2H-pyran-4-yl)-4-pyridinyl]-4-[4-(methoxymethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-1-[2-(oxan-4-yl)-4-pyridinyl]pyrazolo[5,4-b]pyridine-6-carboxylate (CID 158081755) is ethyl 1-(2-chloro-4-pyridinyl)-3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-2,3-dihydropyrazolo[3,4-b]pyridine-6-carboxylate;ethyl 3-cyclobutyl-1-[2-(3,6-dihydro-2H-pyran-4-yl)-4-pyridinyl]-4-[4-(methoxymethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-1-[2-(oxan-4-yl)-4-pyridinyl]pyrazolo[5,4-b]pyridine-6-carboxylate.

What is the SMILES notation for Ethyl 1-(2-chloro-4-pyridinyl)-3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-2,3-dihydropyrazolo[3,4-b]pyridine-6-carboxylate;ethyl 3-cyclobutyl-1-[2-(3,6-dihydro-2H-pyran-4-yl)-4-pyridinyl]-4-[4-(methoxymethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-1-[2-(oxan-4-yl)-4-pyridinyl]pyrazolo[5,4-b]pyridine-6-carboxylate?

The canonical SMILES for Ethyl 1-(2-chloro-4-pyridinyl)-3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-2,3-dihydropyrazolo[3,4-b]pyridine-6-carboxylate;ethyl 3-cyclobutyl-1-[2-(3,6-dihydro-2H-pyran-4-yl)-4-pyridinyl]-4-[4-(methoxymethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-1-[2-(oxan-4-yl)-4-pyridinyl]pyrazolo[5,4-b]pyridine-6-carboxylate is CCOC(=O)c1cc(N2CCC(COC)CC2)c2c(C3CCC3)nn(-c3ccnc(C4=CCOCC4)c3)c2n1.CCOC(=O)c1cc(N2CCC(COC)CC2)c2c(C3CCC3)nn(-c3ccnc(C4CCOCC4)c3)c2n1.CCOC(=O)c1cc(N2CCC(COC)CC2)c2c(n1)N(c1ccnc(Cl)c1)NC2C1CCC1.

What is the InChIKey of Ethyl 1-(2-chloro-4-pyridinyl)-3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-2,3-dihydropyrazolo[3,4-b]pyridine-6-carboxylate;ethyl 3-cyclobutyl-1-[2-(3,6-dihydro-2H-pyran-4-yl)-4-pyridinyl]-4-[4-(methoxymethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-1-[2-(oxan-4-yl)-4-pyridinyl]pyrazolo[5,4-b]pyridine-6-carboxylate?

The InChIKey is FNAOUEJVPSOUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O4.C30H37N5O4.C25H32ClN5O3/c2*1-3-39-30(36)25-18-26(34-13-8-20(9-14-34)19-37-2)27-28(22-5-4-6-22)33-35(29(27)32-25)23-7-12-31-24(17-23)21-10-15-38-16-11-21;1-3-34-25(32)19-14-20(30-11-8-16(9-12-30)15-33-2)22-23(17-5-4-6-17)29-31(24(22)28-19)18-7-10-27-21(26)13-18/h7,12,17-18,20-22H,3-6,8-11,13-16,19H2,1-2H3;7,10,12,17-18,20,22H,3-6,8-9,11,13-16,19H2,1-2H3;7,10,13-14,16-17,23,29H,3-6,8-9,11-12,15H2,1-2H3.

What are the key properties of Ethyl 1-(2-chloro-4-pyridinyl)-3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-2,3-dihydropyrazolo[3,4-b]pyridine-6-carboxylate;ethyl 3-cyclobutyl-1-[2-(3,6-dihydro-2H-pyran-4-yl)-4-pyridinyl]-4-[4-(methoxymethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-1-[2-(oxan-4-yl)-4-pyridinyl]pyrazolo[5,4-b]pyridine-6-carboxylate?

Ethyl 1-(2-chloro-4-pyridinyl)-3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-2,3-dihydropyrazolo[3,4-b]pyridine-6-carboxylate;ethyl 3-cyclobutyl-1-[2-(3,6-dihydro-2H-pyran-4-yl)-4-pyridinyl]-4-[4-(methoxymethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-1-[2-(oxan-4-yl)-4-pyridinyl]pyrazolo[5,4-b]pyridine-6-carboxylate has a molecular weight of 1551.35 g/mol, XLogP of 14.61, 23 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 1-(2-chloro-4-pyridinyl)-3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-2,3-dihydropyrazolo[3,4-b]pyridine-6-carboxylate;ethyl 3-cyclobutyl-1-[2-(3,6-dihydro-2H-pyran-4-yl)-4-pyridinyl]-4-[4-(methoxymethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-1-[2-(oxan-4-yl)-4-pyridinyl]pyrazolo[5,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 158081755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158081755 — identifiers, structure, computed properties (public domain)

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