ethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-[1-(trifluoromethyl)cyclopentyl]propanoate;ethyl 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3-[1-(trifluoromethyl)cyclopentyl]propanoate;ethyl 3-(1-methylcyclopentyl)-3-oxopropanoate;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-[1-(trifluoromethyl)cyclopentyl]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-methylcyclopentane-1-carboxylic acid

C102H116BClF15N15O17S2 — CID 158688792

About ethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-[1-(trifluoromethyl)cyclopentyl]propanoate;ethyl 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3-[1-(trifluoromethyl)cyclopentyl]propanoate;ethyl 3-(1-methylcyclopentyl)-3-oxopropanoate;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-[1-(trifluoromethyl)cyclopentyl]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-methylcyclopentane-1-carboxylic acid

ethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-[1-(trifluoromethyl)cyclopentyl]propanoate;ethyl 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3-[1-(trifluoromethyl)cyclopentyl]propanoate;ethyl 3-(1-methylcyclopentyl)-3-oxopropanoate;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-[1-(trifluoromethyl)cyclopentyl]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-methylcyclopentane-1-carboxylic acid (PubChem CID 158688792) has the molecular formula C102H116BClF15N15O17S2 and a molecular weight of 2219.51 g/mol. Its IUPAC name is ethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-[1-(trifluoromethyl)cyclopentyl]propanoate;ethyl 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3-[1-(trifluoromethyl)cyclopentyl]propanoate;ethyl 3-(1-methylcyclopentyl)-3-oxopropanoate;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-[1-(trifluoromethyl)cyclopentyl]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-methylcyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: ethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-[1-(trifluoromethyl)cyclopentyl]propanoate;ethyl 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3-[1-(trifluoromethyl)cyclopentyl]propanoate;ethyl 3-(1-methylcyclopentyl)-3-oxopropanoate;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-[1-(trifluoromethyl)cyclopentyl]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-methylcyclopentane-1-carboxylic acid
• PubChem CID: 158688792
• Molecular Formula: C102H116BClF15N15O17S2
• Molecular Weight: 2219.51 g/mol
• Exact Mass: 2217.77
• IUPAC Name: ethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-[1-(trifluoromethyl)cyclopentyl]propanoate;ethyl 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3-[1-(trifluoromethyl)cyclopentyl]propanoate;ethyl 3-(1-methylcyclopentyl)-3-oxopropanoate;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-[1-(trifluoromethyl)cyclopentyl]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-methylcyclopentane-1-carboxylic acid
• SMILES: CC1(C(=O)O)CCCC1.CCOC(=O)CC(=O)C1(C)CCCC1.CCOC(=O)CC(Nc1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)ncc1F)C1(C(F)(F)F)CCCC1.CCOC(=O)CC(Nc1nc(Cl)ncc1F)C1(C(F)(F)F)CCCC1.Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cc(F)cnc32)cc1.O=C(O)CC(Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F)C1(C(F)(F)F)CCCC1
• InChI: InChI=1S/C29H28F5N5O4S.C20H22BFN2O4S.C20H18F5N5O2.C15H18ClF4N3O2.C11H18O3.C7H12O2/c1-3-43-24(40)13-23(28(29(32,33)34)10-4-5-11-28)37-26-22(31)15-35-25(38-26)21-16-39(27-20(21)12-18(30)14-36-27)44(41,42)19-8-6-17(2)7-9-19;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;21-10-5-11-12(8-27-16(11)26-7-10)17-28-9-13(22)18(30-17)29-14(6-15(31)32)19(20(23,24)25)3-1-2-4-19;1-2-25-11(24)7-10(14(15(18,19)20)5-3-4-6-14)22-12-9(17)8-21-13(16)23-12;1-3-14-10(13)8-9(12)11(2)6-4-5-7-11;1-7(6(8)9)4-2-3-5-7/h6-9,12,14-16,23H,3-5,10-11,13H2,1-2H3,(H,35,37,38);6-12H,1-5H3;5,7-9,14H,1-4,6H2,(H,26,27)(H,31,32)(H,28,29,30);8,10H,2-7H2,1H3,(H,21,22,23);3-8H2,1-2H3;2-5H2,1H3,(H,8,9)
• InChIKey: IGBRHKLGYOJJTG-UHFFFAOYSA-N
• XLogP: 21.74
• TPSA: 435.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 29
• Rotatable Bonds: 29
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2219.51
LogP ≤ 5	21.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-[1-(trifluoromethyl)cyclopentyl]propanoate;ethyl 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3-[1-(trifluoromethyl)cyclopentyl]propanoate;ethyl 3-(1-methylcyclopentyl)-3-oxopropanoate;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-[1-(trifluoromethyl)cyclopentyl]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-methylcyclopentane-1-carboxylic acid?

The IUPAC name of ethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-[1-(trifluoromethyl)cyclopentyl]propanoate;ethyl 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3-[1-(trifluoromethyl)cyclopentyl]propanoate;ethyl 3-(1-methylcyclopentyl)-3-oxopropanoate;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-[1-(trifluoromethyl)cyclopentyl]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-methylcyclopentane-1-carboxylic acid (CID 158688792) is ethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-[1-(trifluoromethyl)cyclopentyl]propanoate;ethyl 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3-[1-(trifluoromethyl)cyclopentyl]propanoate;ethyl 3-(1-methylcyclopentyl)-3-oxopropanoate;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-[1-(trifluoromethyl)cyclopentyl]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-methylcyclopentane-1-carboxylic acid.

What is the SMILES notation for ethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-[1-(trifluoromethyl)cyclopentyl]propanoate;ethyl 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3-[1-(trifluoromethyl)cyclopentyl]propanoate;ethyl 3-(1-methylcyclopentyl)-3-oxopropanoate;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-[1-(trifluoromethyl)cyclopentyl]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-methylcyclopentane-1-carboxylic acid?

The canonical SMILES for ethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-[1-(trifluoromethyl)cyclopentyl]propanoate;ethyl 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3-[1-(trifluoromethyl)cyclopentyl]propanoate;ethyl 3-(1-methylcyclopentyl)-3-oxopropanoate;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-[1-(trifluoromethyl)cyclopentyl]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-methylcyclopentane-1-carboxylic acid is CC1(C(=O)O)CCCC1.CCOC(=O)CC(=O)C1(C)CCCC1.CCOC(=O)CC(Nc1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)ncc1F)C1(C(F)(F)F)CCCC1.CCOC(=O)CC(Nc1nc(Cl)ncc1F)C1(C(F)(F)F)CCCC1.Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cc(F)cnc32)cc1.O=C(O)CC(Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F)C1(C(F)(F)F)CCCC1.

What is the InChIKey of ethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-[1-(trifluoromethyl)cyclopentyl]propanoate;ethyl 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3-[1-(trifluoromethyl)cyclopentyl]propanoate;ethyl 3-(1-methylcyclopentyl)-3-oxopropanoate;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-[1-(trifluoromethyl)cyclopentyl]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-methylcyclopentane-1-carboxylic acid?

The InChIKey is IGBRHKLGYOJJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F5N5O4S.C20H22BFN2O4S.C20H18F5N5O2.C15H18ClF4N3O2.C11H18O3.C7H12O2/c1-3-43-24(40)13-23(28(29(32,33)34)10-4-5-11-28)37-26-22(31)15-35-25(38-26)21-16-39(27-20(21)12-18(30)14-36-27)44(41,42)19-8-6-17(2)7-9-19;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;21-10-5-11-12(8-27-16(11)26-7-10)17-28-9-13(22)18(30-17)29-14(6-15(31)32)19(20(23,24)25)3-1-2-4-19;1-2-25-11(24)7-10(14(15(18,19)20)5-3-4-6-14)22-12-9(17)8-21-13(16)23-12;1-3-14-10(13)8-9(12)11(2)6-4-5-7-11;1-7(6(8)9)4-2-3-5-7/h6-9,12,14-16,23H,3-5,10-11,13H2,1-2H3,(H,35,37,38);6-12H,1-5H3;5,7-9,14H,1-4,6H2,(H,26,27)(H,31,32)(H,28,29,30);8,10H,2-7H2,1H3,(H,21,22,23);3-8H2,1-2H3;2-5H2,1H3,(H,8,9).

What are the key properties of ethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-[1-(trifluoromethyl)cyclopentyl]propanoate;ethyl 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3-[1-(trifluoromethyl)cyclopentyl]propanoate;ethyl 3-(1-methylcyclopentyl)-3-oxopropanoate;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-[1-(trifluoromethyl)cyclopentyl]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-methylcyclopentane-1-carboxylic acid?

ethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-[1-(trifluoromethyl)cyclopentyl]propanoate;ethyl 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3-[1-(trifluoromethyl)cyclopentyl]propanoate;ethyl 3-(1-methylcyclopentyl)-3-oxopropanoate;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-[1-(trifluoromethyl)cyclopentyl]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-methylcyclopentane-1-carboxylic acid has a molecular weight of 2219.51 g/mol, XLogP of 21.74, 29 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-[1-(trifluoromethyl)cyclopentyl]propanoate;ethyl 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3-[1-(trifluoromethyl)cyclopentyl]propanoate;ethyl 3-(1-methylcyclopentyl)-3-oxopropanoate;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-[1-(trifluoromethyl)cyclopentyl]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-methylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 158688792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).