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

C18H23N5O2 — CID 138624632

IUPACethyl 4-[[(3R)-1-(2-cyanoethyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCCN(CCC#N)C1
InChIInChI=1S/C18H23N5O2/c1-2-25-18(24)15-11-21-17-14(6-8-20-17)16(15)22-13-5-3-9-23(12-13)10-4-7-19/h6,8,11,13H,2-5,9-10,12H2,1H3,(H2,20,21,22)/t13-/m1/s1
InChIKeyQXQOZXWJFSAHQL-CYBMUJFWSA-N
MW341.42 g/mol
LogP2.53
Rot. Bonds6

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

ethyl 4-[[(3R)-1-(2-cyanoethyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 138624632) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is ethyl 4-[[(3R)-1-(2-cyanoethyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(3R)-1-(2-cyanoethyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID138624632
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Nameethyl 4-[[(3R)-1-(2-cyanoethyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCCN(CCC#N)C1
InChIInChI=1S/C18H23N5O2/c1-2-25-18(24)15-11-21-17-14(6-8-20-17)16(15)22-13-5-3-9-23(12-13)10-4-7-19/h6,8,11,13H,2-5,9-10,12H2,1H3,(H2,20,21,22)/t13-/m1/s1
InChIKeyQXQOZXWJFSAHQL-CYBMUJFWSA-N
XLogP2.53
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[(3R)-1-(2-cyanoethyl)piperidin-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)-1-(2-cyanoethyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-[[(3R)-1-(2-cyanoethyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 138624632) is ethyl 4-[[(3R)-1-(2-cyanoethyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-[[(3R)-1-(2-cyanoethyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-[[(3R)-1-(2-cyanoethyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCCN(CCC#N)C1.
What is the InChIKey of ethyl 4-[[(3R)-1-(2-cyanoethyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is QXQOZXWJFSAHQL-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-2-25-18(24)15-11-21-17-14(6-8-20-17)16(15)22-13-5-3-9-23(12-13)10-4-7-19/h6,8,11,13H,2-5,9-10,12H2,1H3,(H2,20,21,22)/t13-/m1/s1.
What are the key properties of ethyl 4-[[(3R)-1-(2-cyanoethyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
ethyl 4-[[(3R)-1-(2-cyanoethyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 341.42 g/mol, XLogP of 2.53, 6 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-cyanoethyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 138624632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).