ethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methoxyethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

C56H70N12O10 — CID 158643842

IUPACethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methoxyethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESC=CC(=O)N1CCC[C@@H](Nc2c(C(=O)OC(C)C)cnc3[nH]ccc23)C1.C=CC(=O)N1CCC[C@@H](Nc2c(C(=O)OCC)cnc3[nH]ccc23)C1.C=CC(=O)N1CCC[C@@H](Nc2c(C(=O)OCCOC)cnc3[nH]ccc23)C1
InChIInChI=1S/C19H24N4O4.C19H24N4O3.C18H22N4O3/c1-3-16(24)23-8-4-5-13(12-23)22-17-14-6-7-20-18(14)21-11-15(17)19(25)27-10-9-26-2;1-4-16(24)23-9-5-6-13(11-23)22-17-14-7-8-20-18(14)21-10-15(17)19(25)26-12(2)3;1-3-15(23)22-9-5-6-12(11-22)21-16-13-7-8-19-17(13)20-10-14(16)18(24)25-4-2/h3,6-7,11,13H,1,4-5,8-10,12H2,2H3,(H2,20,21,22);4,7-8,10,12-13H,1,5-6,9,11H2,2-3H3,(H2,20,21,22);3,7-8,10,12H,1,4-6,9,11H2,2H3,(H2,19,20,21)/t2*13-;12-/m111/s1
InChIKeyIASIIUJGTSRVQM-IANHGWLQSA-N
MW1071.25 g/mol
LogP7.00
Rot. Bonds17

About ethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methoxyethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

ethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methoxyethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 158643842) has the molecular formula C56H70N12O10 and a molecular weight of 1071.25 g/mol. Its IUPAC name is ethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methoxyethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methoxyethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID158643842
Molecular FormulaC56H70N12O10
Molecular Weight1071.25 g/mol
Exact Mass1070.53
IUPAC Nameethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methoxyethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESC=CC(=O)N1CCC[C@@H](Nc2c(C(=O)OC(C)C)cnc3[nH]ccc23)C1.C=CC(=O)N1CCC[C@@H](Nc2c(C(=O)OCC)cnc3[nH]ccc23)C1.C=CC(=O)N1CCC[C@@H](Nc2c(C(=O)OCCOC)cnc3[nH]ccc23)C1
InChIInChI=1S/C19H24N4O4.C19H24N4O3.C18H22N4O3/c1-3-16(24)23-8-4-5-13(12-23)22-17-14-6-7-20-18(14)21-11-15(17)19(25)27-10-9-26-2;1-4-16(24)23-9-5-6-13(11-23)22-17-14-7-8-20-18(14)21-10-15(17)19(25)26-12(2)3;1-3-15(23)22-9-5-6-12(11-22)21-16-13-7-8-19-17(13)20-10-14(16)18(24)25-4-2/h3,6-7,11,13H,1,4-5,8-10,12H2,2H3,(H2,20,21,22);4,7-8,10,12-13H,1,5-6,9,11H2,2-3H3,(H2,20,21,22);3,7-8,10,12H,1,4-6,9,11H2,2H3,(H2,19,20,21)/t2*13-;12-/m111/s1
InChIKeyIASIIUJGTSRVQM-IANHGWLQSA-N
XLogP7.00
TPSA271.19 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001071.25
LogP ≤ 57.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methoxyethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate with MolForge

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Related Compounds

Lepzacitinib
CID 138624627
methyl 6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-carboxylate
CID 68027131
US10981906, Example 156
CID 138595485
US10981906, Example 24
CID 138595380
US10981906, Example 126
CID 138595397
US10981906, Example 127
CID 138595422
US10981906, Example 124
CID 138595432
US10981906, Example 1
CID 138595461
US10981906, Example 129
CID 138595505
US10981906, Example 21
CID 138595506
US10981906, Example 125
CID 138595511
US10981906, Example 146
CID 138595532

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methoxyethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methoxyethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 158643842) is ethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methoxyethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methoxyethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methoxyethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is C=CC(=O)N1CCC[C@@H](Nc2c(C(=O)OC(C)C)cnc3[nH]ccc23)C1.C=CC(=O)N1CCC[C@@H](Nc2c(C(=O)OCC)cnc3[nH]ccc23)C1.C=CC(=O)N1CCC[C@@H](Nc2c(C(=O)OCCOC)cnc3[nH]ccc23)C1.
What is the InChIKey of ethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methoxyethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is IASIIUJGTSRVQM-IANHGWLQSA-N. The full InChI is InChI=1S/C19H24N4O4.C19H24N4O3.C18H22N4O3/c1-3-16(24)23-8-4-5-13(12-23)22-17-14-6-7-20-18(14)21-11-15(17)19(25)27-10-9-26-2;1-4-16(24)23-9-5-6-13(11-23)22-17-14-7-8-20-18(14)21-10-15(17)19(25)26-12(2)3;1-3-15(23)22-9-5-6-12(11-22)21-16-13-7-8-19-17(13)20-10-14(16)18(24)25-4-2/h3,6-7,11,13H,1,4-5,8-10,12H2,2H3,(H2,20,21,22);4,7-8,10,12-13H,1,5-6,9,11H2,2-3H3,(H2,20,21,22);3,7-8,10,12H,1,4-6,9,11H2,2H3,(H2,19,20,21)/t2*13-;12-/m111/s1.
What are the key properties of ethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methoxyethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
ethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methoxyethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 1071.25 g/mol, XLogP of 7.00, 17 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methoxyethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 158643842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).