ethyl 4-[[(3R,4R)-1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,4R)-1-(2-cyanopropanoyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

C81H100N20O12 — CID 157273606

IUPACethyl 4-[[(3R,4R)-1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,4R)-1-(2-cyanopropanoyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCC(C)OC(=O)c1cnc2[nH]ccc2c1N[C@H]1CN(C(=O)CC#N)CC[C@H]1C.CCCOC(=O)c1cnc2[nH]ccc2c1N[C@H]1CN(C(=O)CC#N)CC[C@H]1C.CCOC(=O)c1cnc2[nH]ccc2c1N[C@H]1CN(C(=O)C(C)C#N)CC[C@H]1C.CCOC(=O)c1cnc2[nH]ccc2c1N[C@H]1CN(C(=O)C2(C#N)CC2)CC[C@H]1C
InChIInChI=1S/C21H25N5O3.3C20H25N5O3/c1-3-29-19(27)15-10-24-18-14(4-8-23-18)17(15)25-16-11-26(9-5-13(16)2)20(28)21(12-22)6-7-21;1-12(2)28-20(27)15-10-23-19-14(5-8-22-19)18(15)24-16-11-25(9-6-13(16)3)17(26)4-7-21;1-4-28-20(27)15-10-23-18-14(5-7-22-18)17(15)24-16-11-25(8-6-12(16)2)19(26)13(3)9-21;1-3-10-28-20(27)15-11-23-19-14(5-8-22-19)18(15)24-16-12-25(9-6-13(16)2)17(26)4-7-21/h4,8,10,13,16H,3,5-7,9,11H2,1-2H3,(H2,23,24,25);5,8,10,12-13,16H,4,6,9,11H2,1-3H3,(H2,22,23,24);5,7,10,12-13,16H,4,6,8,11H2,1-3H3,(H2,22,23,24);5,8,11,13,16H,3-4,6,9-10,12H2,1-2H3,(H2,22,23,24)/t2*13-,16+;12-,13?,16+;13-,16+/m1111/s1
InChIKeyAYVCLTKLTDQRJL-OTKKREKRSA-N
MW1545.82 g/mol
LogP10.62
Rot. Bonds21

About ethyl 4-[[(3R,4R)-1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,4R)-1-(2-cyanopropanoyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

ethyl 4-[[(3R,4R)-1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,4R)-1-(2-cyanopropanoyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 157273606) has the molecular formula C81H100N20O12 and a molecular weight of 1545.82 g/mol. Its IUPAC name is ethyl 4-[[(3R,4R)-1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,4R)-1-(2-cyanopropanoyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(3R,4R)-1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,4R)-1-(2-cyanopropanoyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID157273606
Molecular FormulaC81H100N20O12
Molecular Weight1545.82 g/mol
Exact Mass1544.78
IUPAC Nameethyl 4-[[(3R,4R)-1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,4R)-1-(2-cyanopropanoyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCC(C)OC(=O)c1cnc2[nH]ccc2c1N[C@H]1CN(C(=O)CC#N)CC[C@H]1C.CCCOC(=O)c1cnc2[nH]ccc2c1N[C@H]1CN(C(=O)CC#N)CC[C@H]1C.CCOC(=O)c1cnc2[nH]ccc2c1N[C@H]1CN(C(=O)C(C)C#N)CC[C@H]1C.CCOC(=O)c1cnc2[nH]ccc2c1N[C@H]1CN(C(=O)C2(C#N)CC2)CC[C@H]1C
InChIInChI=1S/C21H25N5O3.3C20H25N5O3/c1-3-29-19(27)15-10-24-18-14(4-8-23-18)17(15)25-16-11-26(9-5-13(16)2)20(28)21(12-22)6-7-21;1-12(2)28-20(27)15-10-23-19-14(5-8-22-19)18(15)24-16-11-25(9-6-13(16)3)17(26)4-7-21;1-4-28-20(27)15-10-23-18-14(5-7-22-18)17(15)24-16-11-25(8-6-12(16)2)19(26)13(3)9-21;1-3-10-28-20(27)15-11-23-19-14(5-8-22-19)18(15)24-16-12-25(9-6-13(16)2)17(26)4-7-21/h4,8,10,13,16H,3,5-7,9,11H2,1-2H3,(H2,23,24,25);5,8,10,12-13,16H,4,6,9,11H2,1-3H3,(H2,22,23,24);5,7,10,12-13,16H,4,6,8,11H2,1-3H3,(H2,22,23,24);5,8,11,13,16H,3-4,6,9-10,12H2,1-2H3,(H2,22,23,24)/t2*13-,16+;12-,13?,16+;13-,16+/m1111/s1
InChIKeyAYVCLTKLTDQRJL-OTKKREKRSA-N
XLogP10.62
TPSA444.44 Ų
H-Bond Donors8
H-Bond Acceptors24
Rotatable Bonds21
Heavy Atoms113
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001545.82
LogP ≤ 510.62
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze ethyl 4-[[(3R,4R)-1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,4R)-1-(2-cyanopropanoyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(3R,4R)-1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,4R)-1-(2-cyanopropanoyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-[[(3R,4R)-1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,4R)-1-(2-cyanopropanoyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 157273606) is ethyl 4-[[(3R,4R)-1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,4R)-1-(2-cyanopropanoyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-[[(3R,4R)-1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,4R)-1-(2-cyanopropanoyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-[[(3R,4R)-1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,4R)-1-(2-cyanopropanoyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is CC(C)OC(=O)c1cnc2[nH]ccc2c1N[C@H]1CN(C(=O)CC#N)CC[C@H]1C.CCCOC(=O)c1cnc2[nH]ccc2c1N[C@H]1CN(C(=O)CC#N)CC[C@H]1C.CCOC(=O)c1cnc2[nH]ccc2c1N[C@H]1CN(C(=O)C(C)C#N)CC[C@H]1C.CCOC(=O)c1cnc2[nH]ccc2c1N[C@H]1CN(C(=O)C2(C#N)CC2)CC[C@H]1C.
What is the InChIKey of ethyl 4-[[(3R,4R)-1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,4R)-1-(2-cyanopropanoyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is AYVCLTKLTDQRJL-OTKKREKRSA-N. The full InChI is InChI=1S/C21H25N5O3.3C20H25N5O3/c1-3-29-19(27)15-10-24-18-14(4-8-23-18)17(15)25-16-11-26(9-5-13(16)2)20(28)21(12-22)6-7-21;1-12(2)28-20(27)15-10-23-19-14(5-8-22-19)18(15)24-16-11-25(9-6-13(16)3)17(26)4-7-21;1-4-28-20(27)15-10-23-18-14(5-7-22-18)17(15)24-16-11-25(8-6-12(16)2)19(26)13(3)9-21;1-3-10-28-20(27)15-11-23-19-14(5-8-22-19)18(15)24-16-12-25(9-6-13(16)2)17(26)4-7-21/h4,8,10,13,16H,3,5-7,9,11H2,1-2H3,(H2,23,24,25);5,8,10,12-13,16H,4,6,9,11H2,1-3H3,(H2,22,23,24);5,7,10,12-13,16H,4,6,8,11H2,1-3H3,(H2,22,23,24);5,8,11,13,16H,3-4,6,9-10,12H2,1-2H3,(H2,22,23,24)/t2*13-,16+;12-,13?,16+;13-,16+/m1111/s1.
What are the key properties of ethyl 4-[[(3R,4R)-1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,4R)-1-(2-cyanopropanoyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
ethyl 4-[[(3R,4R)-1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,4R)-1-(2-cyanopropanoyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 1545.82 g/mol, XLogP of 10.62, 21 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(3R,4R)-1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,4R)-1-(2-cyanopropanoyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 157273606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).