2-cyanoacetic acid;propyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R,4R)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

C40H52N10O7 — CID 157142935

IUPAC2-cyanoacetic acid;propyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R,4R)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCCOC(=O)c1cnc2[nH]ccc2c1N[C@H]1CN(C(=O)CC#N)CC[C@H]1C.CCCOC(=O)c1cnc2[nH]ccc2c1N[C@H]1CNCC[C@H]1C.N#CCC(=O)O
InChIInChI=1S/C20H25N5O3.C17H24N4O2.C3H3NO2/c1-3-10-28-20(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;1-3-8-23-17(22)13-9-20-16-12(5-7-19-16)15(13)21-14-10-18-6-4-11(14)2;4-2-1-3(5)6/h5,8,11,13,16H,3-4,6,9-10,12H2,1-2H3,(H2,22,23,24);5,7,9,11,14,18H,3-4,6,8,10H2,1-2H3,(H2,19,20,21);1H2,(H,5,6)/t13-,16+;11-,14+;/m11./s1
InChIKeyAKJRPYYTBOZLTI-RWFZWEDTSA-N
MW784.92 g/mol
LogP5.22
Rot. Bonds12

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

2-cyanoacetic acid;propyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R,4R)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 157142935) has the molecular formula C40H52N10O7 and a molecular weight of 784.92 g/mol. Its IUPAC name is 2-cyanoacetic acid;propyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R,4R)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Name2-cyanoacetic acid;propyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R,4R)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID157142935
Molecular FormulaC40H52N10O7
Molecular Weight784.92 g/mol
Exact Mass784.40
IUPAC Name2-cyanoacetic acid;propyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R,4R)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCCOC(=O)c1cnc2[nH]ccc2c1N[C@H]1CN(C(=O)CC#N)CC[C@H]1C.CCCOC(=O)c1cnc2[nH]ccc2c1N[C@H]1CNCC[C@H]1C.N#CCC(=O)O
InChIInChI=1S/C20H25N5O3.C17H24N4O2.C3H3NO2/c1-3-10-28-20(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;1-3-8-23-17(22)13-9-20-16-12(5-7-19-16)15(13)21-14-10-18-6-4-11(14)2;4-2-1-3(5)6/h5,8,11,13,16H,3-4,6,9-10,12H2,1-2H3,(H2,22,23,24);5,7,9,11,14,18H,3-4,6,8,10H2,1-2H3,(H2,19,20,21);1H2,(H,5,6)/t13-,16+;11-,14+;/m11./s1
InChIKeyAKJRPYYTBOZLTI-RWFZWEDTSA-N
XLogP5.22
TPSA251.24 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500784.92
LogP ≤ 55.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

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

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Related Compounds

Lepzacitinib
CID 138624627
4-({1-[5-(hydroxymethyl)pyridine-2-yl]piperidine-4-yl}amino)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 24958855
methyl 6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-carboxylate
CID 68027131
(R)-6-((1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl)(methyl)amino)nicotinic acid
CID 68029369
US10981906, Example 156
CID 138595485
US10981906, Example 68B
CID 138595337
US10981906, Example 121
CID 138595339
US10981906, Example 70
CID 138595364
US10981906, Example 132
CID 138595374
US10981906, Example 133
CID 138595375
US10981906, Example 24
CID 138595380
US10981906, Example 68A
CID 138595382

Frequently Asked Questions

What is the IUPAC name of 2-cyanoacetic acid;propyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R,4R)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of 2-cyanoacetic acid;propyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R,4R)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 157142935) is 2-cyanoacetic acid;propyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R,4R)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for 2-cyanoacetic acid;propyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R,4R)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for 2-cyanoacetic acid;propyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R,4R)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is CCCOC(=O)c1cnc2[nH]ccc2c1N[C@H]1CN(C(=O)CC#N)CC[C@H]1C.CCCOC(=O)c1cnc2[nH]ccc2c1N[C@H]1CNCC[C@H]1C.N#CCC(=O)O.
What is the InChIKey of 2-cyanoacetic acid;propyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R,4R)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is AKJRPYYTBOZLTI-RWFZWEDTSA-N. The full InChI is InChI=1S/C20H25N5O3.C17H24N4O2.C3H3NO2/c1-3-10-28-20(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;1-3-8-23-17(22)13-9-20-16-12(5-7-19-16)15(13)21-14-10-18-6-4-11(14)2;4-2-1-3(5)6/h5,8,11,13,16H,3-4,6,9-10,12H2,1-2H3,(H2,22,23,24);5,7,9,11,14,18H,3-4,6,8,10H2,1-2H3,(H2,19,20,21);1H2,(H,5,6)/t13-,16+;11-,14+;/m11./s1.
What are the key properties of 2-cyanoacetic acid;propyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R,4R)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
2-cyanoacetic acid;propyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R,4R)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 784.92 g/mol, XLogP of 5.22, 12 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoacetic acid;propyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R,4R)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 157142935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).