ethyl 3-amino-3-(1-methylcyclohexyl)propanoate;ethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclohexyl)propanoate;ethyl 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoate;ethyl 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoate;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoic acid;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;1-methylcyclohexane-1-carbaldehyde

C130H165BClF8N21O17S2 — CID 160541799

About ethyl 3-amino-3-(1-methylcyclohexyl)propanoate;ethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclohexyl)propanoate;ethyl 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoate;ethyl 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoate;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoic acid;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;1-methylcyclohexane-1-carbaldehyde

ethyl 3-amino-3-(1-methylcyclohexyl)propanoate;ethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclohexyl)propanoate;ethyl 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoate;ethyl 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoate;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoic acid;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;1-methylcyclohexane-1-carbaldehyde (PubChem CID 160541799) has the molecular formula C130H165BClF8N21O17S2 and a molecular weight of 2556.26 g/mol. Its IUPAC name is ethyl 3-amino-3-(1-methylcyclohexyl)propanoate;ethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclohexyl)propanoate;ethyl 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoate;ethyl 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoate;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoic acid;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;1-methylcyclohexane-1-carbaldehyde.

Molecular Properties

• Compound Name: ethyl 3-amino-3-(1-methylcyclohexyl)propanoate;ethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclohexyl)propanoate;ethyl 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoate;ethyl 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoate;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoic acid;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;1-methylcyclohexane-1-carbaldehyde
• PubChem CID: 160541799
• Molecular Formula: C130H165BClF8N21O17S2
• Molecular Weight: 2556.26 g/mol
• Exact Mass: 2554.18
• IUPAC Name: ethyl 3-amino-3-(1-methylcyclohexyl)propanoate;ethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclohexyl)propanoate;ethyl 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoate;ethyl 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoate;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoic acid;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;1-methylcyclohexane-1-carbaldehyde
• SMILES: CC1(C(CC(=O)O)Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)CCCCC1.CC1(C=O)CCCCC1.CCOC(=O)CC(N)C1(C)CCCCC1.CCOC(=O)CC(Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F)C1(C)CCCCC1.CCOC(=O)CC(Nc1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)ncc1F)C1(C)CCCCC1.CCOC(=O)CC(Nc1nc(Cl)ncc1F)C1(C)CCCCC1.Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cc(F)cnc32)cc1
• InChI: InChI=1S/C30H33F2N5O4S.C23H27F2N5O2.C21H23F2N5O2.C20H22BFN2O4S.C16H23ClFN3O2.C12H23NO2.C8H14O/c1-4-41-26(38)15-25(30(3)12-6-5-7-13-30)35-28-24(32)17-33-27(36-28)23-18-37(29-22(23)14-20(31)16-34-29)42(39,40)21-10-8-19(2)9-11-21;1-3-32-19(31)10-18(23(2)7-5-4-6-8-23)29-22-17(25)13-28-21(30-22)16-12-27-20-15(16)9-14(24)11-26-20;1-21(5-3-2-4-6-21)16(8-17(29)30)27-20-15(23)11-26-19(28-20)14-10-25-18-13(14)7-12(22)9-24-18;1-13-6-8-15(9-7-13)29(25,26)24-12-17(16-10-14(22)11-23-18(16)24)21-27-19(2,3)20(4,5)28-21;1-3-23-13(22)9-12(16(2)7-5-4-6-8-16)20-14-11(18)10-19-15(17)21-14;1-3-15-11(14)9-10(13)12(2)7-5-4-6-8-12;1-8(7-9)5-3-2-4-6-8/h8-11,14,16-18,25H,4-7,12-13,15H2,1-3H3,(H,33,35,36);9,11-13,18H,3-8,10H2,1-2H3,(H,26,27)(H,28,29,30);7,9-11,16H,2-6,8H2,1H3,(H,24,25)(H,29,30)(H,26,27,28);6-12H,1-5H3;10,12H,3-9H2,1-2H3,(H,19,20,21);10H,3-9,13H2,1-2H3;7H,2-6H2,1H3
• InChIKey: QWWPGWYMSJQGEA-UHFFFAOYSA-N
• XLogP: 26.93
• TPSA: 516.57 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 35
• Rotatable Bonds: 36
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2556.26
LogP ≤ 5	26.93
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-3-(1-methylcyclohexyl)propanoate;ethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclohexyl)propanoate;ethyl 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoate;ethyl 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoate;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoic acid;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;1-methylcyclohexane-1-carbaldehyde?

The IUPAC name of ethyl 3-amino-3-(1-methylcyclohexyl)propanoate;ethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclohexyl)propanoate;ethyl 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoate;ethyl 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoate;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoic acid;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;1-methylcyclohexane-1-carbaldehyde (CID 160541799) is ethyl 3-amino-3-(1-methylcyclohexyl)propanoate;ethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclohexyl)propanoate;ethyl 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoate;ethyl 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoate;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoic acid;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;1-methylcyclohexane-1-carbaldehyde.

What is the SMILES notation for ethyl 3-amino-3-(1-methylcyclohexyl)propanoate;ethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclohexyl)propanoate;ethyl 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoate;ethyl 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoate;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoic acid;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;1-methylcyclohexane-1-carbaldehyde?

The canonical SMILES for ethyl 3-amino-3-(1-methylcyclohexyl)propanoate;ethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclohexyl)propanoate;ethyl 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoate;ethyl 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoate;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoic acid;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;1-methylcyclohexane-1-carbaldehyde is CC1(C(CC(=O)O)Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)CCCCC1.CC1(C=O)CCCCC1.CCOC(=O)CC(N)C1(C)CCCCC1.CCOC(=O)CC(Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F)C1(C)CCCCC1.CCOC(=O)CC(Nc1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)ncc1F)C1(C)CCCCC1.CCOC(=O)CC(Nc1nc(Cl)ncc1F)C1(C)CCCCC1.Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cc(F)cnc32)cc1.

What is the InChIKey of ethyl 3-amino-3-(1-methylcyclohexyl)propanoate;ethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclohexyl)propanoate;ethyl 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoate;ethyl 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoate;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoic acid;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;1-methylcyclohexane-1-carbaldehyde?

The InChIKey is QWWPGWYMSJQGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N5O4S.C23H27F2N5O2.C21H23F2N5O2.C20H22BFN2O4S.C16H23ClFN3O2.C12H23NO2.C8H14O/c1-4-41-26(38)15-25(30(3)12-6-5-7-13-30)35-28-24(32)17-33-27(36-28)23-18-37(29-22(23)14-20(31)16-34-29)42(39,40)21-10-8-19(2)9-11-21;1-3-32-19(31)10-18(23(2)7-5-4-6-8-23)29-22-17(25)13-28-21(30-22)16-12-27-20-15(16)9-14(24)11-26-20;1-21(5-3-2-4-6-21)16(8-17(29)30)27-20-15(23)11-26-19(28-20)14-10-25-18-13(14)7-12(22)9-24-18;1-13-6-8-15(9-7-13)29(25,26)24-12-17(16-10-14(22)11-23-18(16)24)21-27-19(2,3)20(4,5)28-21;1-3-23-13(22)9-12(16(2)7-5-4-6-8-16)20-14-11(18)10-19-15(17)21-14;1-3-15-11(14)9-10(13)12(2)7-5-4-6-8-12;1-8(7-9)5-3-2-4-6-8/h8-11,14,16-18,25H,4-7,12-13,15H2,1-3H3,(H,33,35,36);9,11-13,18H,3-8,10H2,1-2H3,(H,26,27)(H,28,29,30);7,9-11,16H,2-6,8H2,1H3,(H,24,25)(H,29,30)(H,26,27,28);6-12H,1-5H3;10,12H,3-9H2,1-2H3,(H,19,20,21);10H,3-9,13H2,1-2H3;7H,2-6H2,1H3.

What are the key properties of ethyl 3-amino-3-(1-methylcyclohexyl)propanoate;ethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclohexyl)propanoate;ethyl 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoate;ethyl 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoate;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoic acid;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;1-methylcyclohexane-1-carbaldehyde?

ethyl 3-amino-3-(1-methylcyclohexyl)propanoate;ethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclohexyl)propanoate;ethyl 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoate;ethyl 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoate;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoic acid;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;1-methylcyclohexane-1-carbaldehyde has a molecular weight of 2556.26 g/mol, XLogP of 26.93, 36 rotatable bonds, 8 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-amino-3-(1-methylcyclohexyl)propanoate;ethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclohexyl)propanoate;ethyl 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoate;ethyl 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoate;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoic acid;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;1-methylcyclohexane-1-carbaldehyde is sourced from PubChem (CID 160541799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).