2-methoxyethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methoxyethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methoxyethyl 4-[[(3R,4R)-1-[(3S)-3-fluoropyrrolidine-1-carbonyl]-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methoxyethyl 4-[methyl-[(3R,4R)-4-methyl-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

C87H117FN20O16 — CID 157312410

About 2-methoxyethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methoxyethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methoxyethyl 4-[[(3R,4R)-1-[(3S)-3-fluoropyrrolidine-1-carbonyl]-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methoxyethyl 4-[methyl-[(3R,4R)-4-methyl-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

2-methoxyethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methoxyethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methoxyethyl 4-[[(3R,4R)-1-[(3S)-3-fluoropyrrolidine-1-carbonyl]-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methoxyethyl 4-[methyl-[(3R,4R)-4-methyl-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 157312410) has the molecular formula C87H117FN20O16 and a molecular weight of 1718.01 g/mol. Its IUPAC name is 2-methoxyethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methoxyethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methoxyethyl 4-[[(3R,4R)-1-[(3S)-3-fluoropyrrolidine-1-carbonyl]-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methoxyethyl 4-[methyl-[(3R,4R)-4-methyl-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methoxyethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methoxyethyl 4-[[(3R,4R)-1-[(3S)-3-fluoropyrrolidine-1-carbonyl]-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methoxyethyl 4-[methyl-[(3R,4R)-4-methyl-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
• PubChem CID: 157312410
• Molecular Formula: C87H117FN20O16
• Molecular Weight: 1718.01 g/mol
• Exact Mass: 1716.89
• IUPAC Name: 2-methoxyethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methoxyethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methoxyethyl 4-[[(3R,4R)-1-[(3S)-3-fluoropyrrolidine-1-carbonyl]-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methoxyethyl 4-[methyl-[(3R,4R)-4-methyl-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
• SMILES: COCCOC(=O)c1cnc2[nH]ccc2c1N(C)[C@H]1CN(C(=O)CC#N)CC[C@H]1C.COCCOC(=O)c1cnc2[nH]ccc2c1N(C)[C@H]1CN(C(=O)N2CCCC2)CC[C@H]1C.COCCOC(=O)c1cnc2[nH]ccc2c1N(C)[C@H]1CN(C(=O)N2CC[C@H](F)C2)CC[C@H]1C.COCCOC(=O)c1cnc2[nH]ccc2c1N[C@H]1CN(C(=O)CC#N)CC[C@H]1C
• InChI: InChI=1S/C23H32FN5O4.C23H33N5O4.C21H27N5O4.C20H25N5O4/c1-15-5-8-29(23(31)28-9-6-16(24)13-28)14-19(15)27(2)20-17-4-7-25-21(17)26-12-18(20)22(30)33-11-10-32-3;1-16-7-11-28(23(30)27-9-4-5-10-27)15-19(16)26(2)20-17-6-8-24-21(17)25-14-18(20)22(29)32-13-12-31-3;1-14-6-9-26(18(27)4-7-22)13-17(14)25(2)19-15-5-8-23-20(15)24-12-16(19)21(28)30-11-10-29-3;1-13-5-8-25(17(26)3-6-21)12-16(13)24-18-14-4-7-22-19(14)23-11-15(18)20(27)29-10-9-28-2/h4,7,12,15-16,19H,5-6,8-11,13-14H2,1-3H3,(H,25,26);6,8,14,16,19H,4-5,7,9-13,15H2,1-3H3,(H,24,25);5,8,12,14,17H,4,6,9-11,13H2,1-3H3,(H,23,24);4,7,11,13,16H,3,5,8-10,12H2,1-2H3,(H2,22,23,24)/t15-,16+,19+;16-,19+;14-,17+;13-,16+/m1111/s1
• InChIKey: BDERSRIMBWXEIZ-JSTCLURBSA-N
• XLogP: 9.29
• TPSA: 413.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 26
• Rotatable Bonds: 26
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1718.01
LogP ≤ 5	9.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methoxyethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methoxyethyl 4-[[(3R,4R)-1-[(3S)-3-fluoropyrrolidine-1-carbonyl]-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methoxyethyl 4-[methyl-[(3R,4R)-4-methyl-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?

The IUPAC name of 2-methoxyethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methoxyethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methoxyethyl 4-[[(3R,4R)-1-[(3S)-3-fluoropyrrolidine-1-carbonyl]-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methoxyethyl 4-[methyl-[(3R,4R)-4-methyl-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 157312410) is 2-methoxyethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methoxyethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methoxyethyl 4-[[(3R,4R)-1-[(3S)-3-fluoropyrrolidine-1-carbonyl]-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methoxyethyl 4-[methyl-[(3R,4R)-4-methyl-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

What is the SMILES notation for 2-methoxyethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methoxyethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methoxyethyl 4-[[(3R,4R)-1-[(3S)-3-fluoropyrrolidine-1-carbonyl]-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methoxyethyl 4-[methyl-[(3R,4R)-4-methyl-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?

The canonical SMILES for 2-methoxyethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methoxyethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methoxyethyl 4-[[(3R,4R)-1-[(3S)-3-fluoropyrrolidine-1-carbonyl]-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methoxyethyl 4-[methyl-[(3R,4R)-4-methyl-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is COCCOC(=O)c1cnc2[nH]ccc2c1N(C)[C@H]1CN(C(=O)CC#N)CC[C@H]1C.COCCOC(=O)c1cnc2[nH]ccc2c1N(C)[C@H]1CN(C(=O)N2CCCC2)CC[C@H]1C.COCCOC(=O)c1cnc2[nH]ccc2c1N(C)[C@H]1CN(C(=O)N2CC[C@H](F)C2)CC[C@H]1C.COCCOC(=O)c1cnc2[nH]ccc2c1N[C@H]1CN(C(=O)CC#N)CC[C@H]1C.

What is the InChIKey of 2-methoxyethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methoxyethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methoxyethyl 4-[[(3R,4R)-1-[(3S)-3-fluoropyrrolidine-1-carbonyl]-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methoxyethyl 4-[methyl-[(3R,4R)-4-methyl-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?

The InChIKey is BDERSRIMBWXEIZ-JSTCLURBSA-N. The full InChI is InChI=1S/C23H32FN5O4.C23H33N5O4.C21H27N5O4.C20H25N5O4/c1-15-5-8-29(23(31)28-9-6-16(24)13-28)14-19(15)27(2)20-17-4-7-25-21(17)26-12-18(20)22(30)33-11-10-32-3;1-16-7-11-28(23(30)27-9-4-5-10-27)15-19(16)26(2)20-17-6-8-24-21(17)25-14-18(20)22(29)32-13-12-31-3;1-14-6-9-26(18(27)4-7-22)13-17(14)25(2)19-15-5-8-23-20(15)24-12-16(19)21(28)30-11-10-29-3;1-13-5-8-25(17(26)3-6-21)12-16(13)24-18-14-4-7-22-19(14)23-11-15(18)20(27)29-10-9-28-2/h4,7,12,15-16,19H,5-6,8-11,13-14H2,1-3H3,(H,25,26);6,8,14,16,19H,4-5,7,9-13,15H2,1-3H3,(H,24,25);5,8,12,14,17H,4,6,9-11,13H2,1-3H3,(H,23,24);4,7,11,13,16H,3,5,8-10,12H2,1-2H3,(H2,22,23,24)/t15-,16+,19+;16-,19+;14-,17+;13-,16+/m1111/s1.

What are the key properties of 2-methoxyethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methoxyethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methoxyethyl 4-[[(3R,4R)-1-[(3S)-3-fluoropyrrolidine-1-carbonyl]-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methoxyethyl 4-[methyl-[(3R,4R)-4-methyl-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?

2-methoxyethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methoxyethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methoxyethyl 4-[[(3R,4R)-1-[(3S)-3-fluoropyrrolidine-1-carbonyl]-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methoxyethyl 4-[methyl-[(3R,4R)-4-methyl-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 1718.01 g/mol, XLogP of 9.29, 26 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methoxyethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methoxyethyl 4-[[(3R,4R)-1-[(3S)-3-fluoropyrrolidine-1-carbonyl]-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methoxyethyl 4-[methyl-[(3R,4R)-4-methyl-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 157312410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).