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

C20H25N5O3 — CID 138624625

IUPACethyl 4-[[(3R)-1-(2-cyano-2-methylpropanoyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCCN(C(=O)C(C)(C)C#N)C1
InChIInChI=1S/C20H25N5O3/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/h7-8,10,13H,4-6,9,11H2,1-3H3,(H2,22,23,24)/t13-/m1/s1
InChIKeyDVSVFJLJYFPCBX-CYBMUJFWSA-N
MW383.45 g/mol
LogP2.69
Rot. Bonds5

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

ethyl 4-[[(3R)-1-(2-cyano-2-methylpropanoyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 138624625) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is ethyl 4-[[(3R)-1-(2-cyano-2-methylpropanoyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(3R)-1-(2-cyano-2-methylpropanoyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID138624625
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Nameethyl 4-[[(3R)-1-(2-cyano-2-methylpropanoyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCCN(C(=O)C(C)(C)C#N)C1
InChIInChI=1S/C20H25N5O3/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/h7-8,10,13H,4-6,9,11H2,1-3H3,(H2,22,23,24)/t13-/m1/s1
InChIKeyDVSVFJLJYFPCBX-CYBMUJFWSA-N
XLogP2.69
TPSA111.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[(3R)-1-(2-cyano-2-methylpropanoyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(3R)-1-(2-cyano-2-methylpropanoyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-[[(3R)-1-(2-cyano-2-methylpropanoyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 138624625) is ethyl 4-[[(3R)-1-(2-cyano-2-methylpropanoyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-[[(3R)-1-(2-cyano-2-methylpropanoyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-[[(3R)-1-(2-cyano-2-methylpropanoyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCCN(C(=O)C(C)(C)C#N)C1.
What is the InChIKey of ethyl 4-[[(3R)-1-(2-cyano-2-methylpropanoyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is DVSVFJLJYFPCBX-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H25N5O3/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/h7-8,10,13H,4-6,9,11H2,1-3H3,(H2,22,23,24)/t13-/m1/s1.
What are the key properties of ethyl 4-[[(3R)-1-(2-cyano-2-methylpropanoyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
ethyl 4-[[(3R)-1-(2-cyano-2-methylpropanoyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 383.45 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(3R)-1-(2-cyano-2-methylpropanoyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 138624625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).