2-cyano-2-methylpropanoic acid;ethyl 4-[[(3R)-1-(2-cyano-2-methylpropanoyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane

C41H56N10O7 — CID 157386783

IUPAC2-cyano-2-methylpropanoic acid;ethyl 4-[[(3R)-1-(2-cyano-2-methylpropanoyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane
SMILESC.CC(C)(C#N)C(=O)O.CCOC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCCN(C(=O)C(C)(C)C#N)C1.CCOC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCCNC1
InChIInChI=1S/C20H25N5O3.C15H20N4O2.C5H7NO2.CH4/c1-4-28-18(26)15-10-23-17-14(7-8-22-17)16(15)24-13-6-5-9-25(11-13)19(27)20(2,3)12-21;1-2-21-15(20)12-9-18-14-11(5-7-17-14)13(12)19-10-4-3-6-16-8-10;1-5(2,3-6)4(7)8;/h7-8,10,13H,4-6,9,11H2,1-3H3,(H2,22,23,24);5,7,9-10,16H,2-4,6,8H2,1H3,(H2,17,18,19);1-2H3,(H,7,8);1H4/t13-;10-;;/m11../s1
InChIKeyBLNKGQZABSJFBS-IKZRDALYSA-N
MW800.96 g/mol
LogP5.85
Rot. Bonds10

About 2-cyano-2-methylpropanoic acid;ethyl 4-[[(3R)-1-(2-cyano-2-methylpropanoyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane

2-cyano-2-methylpropanoic acid;ethyl 4-[[(3R)-1-(2-cyano-2-methylpropanoyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane (PubChem CID 157386783) has the molecular formula C41H56N10O7 and a molecular weight of 800.96 g/mol. Its IUPAC name is 2-cyano-2-methylpropanoic acid;ethyl 4-[[(3R)-1-(2-cyano-2-methylpropanoyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane.

Molecular Properties

Compound Name2-cyano-2-methylpropanoic acid;ethyl 4-[[(3R)-1-(2-cyano-2-methylpropanoyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane
PubChem CID157386783
Molecular FormulaC41H56N10O7
Molecular Weight800.96 g/mol
Exact Mass800.43
IUPAC Name2-cyano-2-methylpropanoic acid;ethyl 4-[[(3R)-1-(2-cyano-2-methylpropanoyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane
SMILESC.CC(C)(C#N)C(=O)O.CCOC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCCN(C(=O)C(C)(C)C#N)C1.CCOC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCCNC1
InChIInChI=1S/C20H25N5O3.C15H20N4O2.C5H7NO2.CH4/c1-4-28-18(26)15-10-23-17-14(7-8-22-17)16(15)24-13-6-5-9-25(11-13)19(27)20(2,3)12-21;1-2-21-15(20)12-9-18-14-11(5-7-17-14)13(12)19-10-4-3-6-16-8-10;1-5(2,3-6)4(7)8;/h7-8,10,13H,4-6,9,11H2,1-3H3,(H2,22,23,24);5,7,9-10,16H,2-4,6,8H2,1H3,(H2,17,18,19);1-2H3,(H,7,8);1H4/t13-;10-;;/m11../s1
InChIKeyBLNKGQZABSJFBS-IKZRDALYSA-N
XLogP5.85
TPSA251.24 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500800.96
LogP ≤ 55.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze 2-cyano-2-methylpropanoic acid;ethyl 4-[[(3R)-1-(2-cyano-2-methylpropanoyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane 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-cyano-2-methylpropanoic acid;ethyl 4-[[(3R)-1-(2-cyano-2-methylpropanoyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane?
The IUPAC name of 2-cyano-2-methylpropanoic acid;ethyl 4-[[(3R)-1-(2-cyano-2-methylpropanoyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane (CID 157386783) is 2-cyano-2-methylpropanoic acid;ethyl 4-[[(3R)-1-(2-cyano-2-methylpropanoyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane.
What is the SMILES notation for 2-cyano-2-methylpropanoic acid;ethyl 4-[[(3R)-1-(2-cyano-2-methylpropanoyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane?
The canonical SMILES for 2-cyano-2-methylpropanoic acid;ethyl 4-[[(3R)-1-(2-cyano-2-methylpropanoyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane is C.CC(C)(C#N)C(=O)O.CCOC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCCN(C(=O)C(C)(C)C#N)C1.CCOC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCCNC1.
What is the InChIKey of 2-cyano-2-methylpropanoic acid;ethyl 4-[[(3R)-1-(2-cyano-2-methylpropanoyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane?
The InChIKey is BLNKGQZABSJFBS-IKZRDALYSA-N. The full InChI is InChI=1S/C20H25N5O3.C15H20N4O2.C5H7NO2.CH4/c1-4-28-18(26)15-10-23-17-14(7-8-22-17)16(15)24-13-6-5-9-25(11-13)19(27)20(2,3)12-21;1-2-21-15(20)12-9-18-14-11(5-7-17-14)13(12)19-10-4-3-6-16-8-10;1-5(2,3-6)4(7)8;/h7-8,10,13H,4-6,9,11H2,1-3H3,(H2,22,23,24);5,7,9-10,16H,2-4,6,8H2,1H3,(H2,17,18,19);1-2H3,(H,7,8);1H4/t13-;10-;;/m11../s1.
What are the key properties of 2-cyano-2-methylpropanoic acid;ethyl 4-[[(3R)-1-(2-cyano-2-methylpropanoyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane?
2-cyano-2-methylpropanoic acid;ethyl 4-[[(3R)-1-(2-cyano-2-methylpropanoyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane has a molecular weight of 800.96 g/mol, XLogP of 5.85, 10 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-methylpropanoic acid;ethyl 4-[[(3R)-1-(2-cyano-2-methylpropanoyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane is sourced from PubChem (CID 157386783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).