Benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methyl]carbamate;benzyl N-[(1-fluorocyclohexyl)methyl]carbamate;benzyl N-[(4-fluoropiperidin-4-yl)methyl]carbamate;6-chloro-3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazine;[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methanamine;(1-fluorocyclohexyl)methanamine

C₈₉H₁₀₁Cl₄F₅N₂₀O₆ — CID 162141512

About Benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methyl]carbamate;benzyl N-[(1-fluorocyclohexyl)methyl]carbamate;benzyl N-[(4-fluoropiperidin-4-yl)methyl]carbamate;6-chloro-3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazine;[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methanamine;(1-fluorocyclohexyl)methanamine

Benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methyl]carbamate;benzyl N-[(1-fluorocyclohexyl)methyl]carbamate;benzyl N-[(4-fluoropiperidin-4-yl)methyl]carbamate;6-chloro-3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazine;[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methanamine;(1-fluorocyclohexyl)methanamine (PubChem CID 162141512) has the molecular formula C₈₉H₁₀₁Cl₄F₅N₂₀O₆ and a molecular weight of 1783.72 g/mol. Its IUPAC name is benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methyl]carbamate;benzyl N-[(1-fluorocyclohexyl)methyl]carbamate;benzyl N-[(4-fluoropiperidin-4-yl)methyl]carbamate;6-chloro-3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazine;[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methanamine;(1-fluorocyclohexyl)methanamine.

Molecular Properties

• Compound Name: Benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methyl]carbamate;benzyl N-[(1-fluorocyclohexyl)methyl]carbamate;benzyl N-[(4-fluoropiperidin-4-yl)methyl]carbamate;6-chloro-3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazine;[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methanamine;(1-fluorocyclohexyl)methanamine
• PubChem CID: 162141512
• Molecular Formula: C₈₉H₁₀₁Cl₄F₅N₂₀O₆
• Molecular Weight: 1783.72 g/mol
• Exact Mass: 1780.69
• IUPAC Name: benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methyl]carbamate;benzyl N-[(1-fluorocyclohexyl)methyl]carbamate;benzyl N-[(4-fluoropiperidin-4-yl)methyl]carbamate;6-chloro-3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazine;[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methanamine;(1-fluorocyclohexyl)methanamine
• SMILES: Clc1cnc2c(-c3ccccc3Cl)[nH]nc2n1.NCC1(F)CCCCC1.NCC1(F)CCN(c2cnc3c(-c4ccccc4Cl)[nH]nc3n2)CC1.O=C(NCC1(F)CCCCC1)OCc1ccccc1.O=C(NCC1(F)CCN(c2cnc3c(-c4ccccc4Cl)[nH]nc3n2)CC1)OCc1ccccc1.O=C(NCC1(F)CCNCC1)OCc1ccccc1
• InChI: InChI=1S/C25H24ClFN6O2.C17H18ClFN6.C15H20FNO2.C14H19FN2O2.C11H6Cl2N4.C7H14FN/c26-19-9-5-4-8-18(19)21-22-23(32-31-21)30-20(14-28-22)33-12-10-25(27,11-13-33)16-29-24(34)35-15-17-6-2-1-3-7-17;18-12-4-2-1-3-11(12)14-15-16(24-23-14)22-13(9-21-15)25-7-5-17(19,10-20)6-8-25;16-15(9-5-2-6-10-15)12-17-14(18)19-11-13-7-3-1-4-8-13;15-14(6-8-16-9-7-14)11-17-13(18)19-10-12-4-2-1-3-5-12;12-7-4-2-1-3-6(7)9-10-11(17-16-9)15-8(13)5-14-10;8-7(6-9)4-2-1-3-5-7/h1-9,14H,10-13,15-16H2,(H,29,34)(H,30,31,32);1-4,9H,5-8,10,20H2,(H,22,23,24);1,3-4,7-8H,2,5-6,9-12H2,(H,17,18);1-5,16H,6-11H2,(H,17,18);1-5H,(H,15,16,17);1-6,9H2
• InChIKey: ZJZHMWUEWLGBPA-UHFFFAOYSA-N
• XLogP: 18.38
• TPSA: 348.92 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 19
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1783.72
LogP ≤ 5	18.38
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methyl]carbamate;benzyl N-[(1-fluorocyclohexyl)methyl]carbamate;benzyl N-[(4-fluoropiperidin-4-yl)methyl]carbamate;6-chloro-3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazine;[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methanamine;(1-fluorocyclohexyl)methanamine?

The IUPAC name of Benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methyl]carbamate;benzyl N-[(1-fluorocyclohexyl)methyl]carbamate;benzyl N-[(4-fluoropiperidin-4-yl)methyl]carbamate;6-chloro-3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazine;[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methanamine;(1-fluorocyclohexyl)methanamine (CID 162141512) is benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methyl]carbamate;benzyl N-[(1-fluorocyclohexyl)methyl]carbamate;benzyl N-[(4-fluoropiperidin-4-yl)methyl]carbamate;6-chloro-3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazine;[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methanamine;(1-fluorocyclohexyl)methanamine.

What is the SMILES notation for Benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methyl]carbamate;benzyl N-[(1-fluorocyclohexyl)methyl]carbamate;benzyl N-[(4-fluoropiperidin-4-yl)methyl]carbamate;6-chloro-3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazine;[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methanamine;(1-fluorocyclohexyl)methanamine?

The canonical SMILES for Benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methyl]carbamate;benzyl N-[(1-fluorocyclohexyl)methyl]carbamate;benzyl N-[(4-fluoropiperidin-4-yl)methyl]carbamate;6-chloro-3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazine;[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methanamine;(1-fluorocyclohexyl)methanamine is Clc1cnc2c(-c3ccccc3Cl)[nH]nc2n1.NCC1(F)CCCCC1.NCC1(F)CCN(c2cnc3c(-c4ccccc4Cl)[nH]nc3n2)CC1.O=C(NCC1(F)CCCCC1)OCc1ccccc1.O=C(NCC1(F)CCN(c2cnc3c(-c4ccccc4Cl)[nH]nc3n2)CC1)OCc1ccccc1.O=C(NCC1(F)CCNCC1)OCc1ccccc1.

What is the InChIKey of Benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methyl]carbamate;benzyl N-[(1-fluorocyclohexyl)methyl]carbamate;benzyl N-[(4-fluoropiperidin-4-yl)methyl]carbamate;6-chloro-3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazine;[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methanamine;(1-fluorocyclohexyl)methanamine?

The InChIKey is ZJZHMWUEWLGBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN6O2.C17H18ClFN6.C15H20FNO2.C14H19FN2O2.C11H6Cl2N4.C7H14FN/c26-19-9-5-4-8-18(19)21-22-23(32-31-21)30-20(14-28-22)33-12-10-25(27,11-13-33)16-29-24(34)35-15-17-6-2-1-3-7-17;18-12-4-2-1-3-11(12)14-15-16(24-23-14)22-13(9-21-15)25-7-5-17(19,10-20)6-8-25;16-15(9-5-2-6-10-15)12-17-14(18)19-11-13-7-3-1-4-8-13;15-14(6-8-16-9-7-14)11-17-13(18)19-10-12-4-2-1-3-5-12;12-7-4-2-1-3-6(7)9-10-11(17-16-9)15-8(13)5-14-10;8-7(6-9)4-2-1-3-5-7/h1-9,14H,10-13,15-16H2,(H,29,34)(H,30,31,32);1-4,9H,5-8,10,20H2,(H,22,23,24);1,3-4,7-8H,2,5-6,9-12H2,(H,17,18);1-5,16H,6-11H2,(H,17,18);1-5H,(H,15,16,17);1-6,9H2.

What are the key properties of Benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methyl]carbamate;benzyl N-[(1-fluorocyclohexyl)methyl]carbamate;benzyl N-[(4-fluoropiperidin-4-yl)methyl]carbamate;6-chloro-3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazine;[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methanamine;(1-fluorocyclohexyl)methanamine?

Benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methyl]carbamate;benzyl N-[(1-fluorocyclohexyl)methyl]carbamate;benzyl N-[(4-fluoropiperidin-4-yl)methyl]carbamate;6-chloro-3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazine;[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methanamine;(1-fluorocyclohexyl)methanamine has a molecular weight of 1783.72 g/mol, XLogP of 18.38, 19 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for Benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methyl]carbamate;benzyl N-[(1-fluorocyclohexyl)methyl]carbamate;benzyl N-[(4-fluoropiperidin-4-yl)methyl]carbamate;6-chloro-3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazine;[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methanamine;(1-fluorocyclohexyl)methanamine is sourced from PubChem (CID 162141512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162141512 — identifiers, structure, computed properties (public domain)

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