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

C19H25N5O2 — CID 138595380

IUPACethyl 4-[[(3R,4R)-1-(2-cyanoethyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2[nH]ccc2c1N[C@H]1CN(CCC#N)CC[C@H]1C
InChIInChI=1S/C19H25N5O2/c1-3-26-19(25)15-11-22-18-14(5-8-21-18)17(15)23-16-12-24(9-4-7-20)10-6-13(16)2/h5,8,11,13,16H,3-4,6,9-10,12H2,1-2H3,(H2,21,22,23)/t13-,16+/m1/s1
InChIKeyFCVSFOWRGZDAIV-CJNGLKHVSA-N
MW355.44 g/mol
LogP2.78
Rot. Bonds6

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

ethyl 4-[[(3R,4R)-1-(2-cyanoethyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 138595380) has the molecular formula C19H25N5O2 and a molecular weight of 355.44 g/mol. Its IUPAC name is ethyl 4-[[(3R,4R)-1-(2-cyanoethyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(3R,4R)-1-(2-cyanoethyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID138595380
Molecular FormulaC19H25N5O2
Molecular Weight355.44 g/mol
Exact Mass355.20
IUPAC Nameethyl 4-[[(3R,4R)-1-(2-cyanoethyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2[nH]ccc2c1N[C@H]1CN(CCC#N)CC[C@H]1C
InChIInChI=1S/C19H25N5O2/c1-3-26-19(25)15-11-22-18-14(5-8-21-18)17(15)23-16-12-24(9-4-7-20)10-6-13(16)2/h5,8,11,13,16H,3-4,6,9-10,12H2,1-2H3,(H2,21,22,23)/t13-,16+/m1/s1
InChIKeyFCVSFOWRGZDAIV-CJNGLKHVSA-N
XLogP2.78
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(3R,4R)-1-(2-cyanoethyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-[[(3R,4R)-1-(2-cyanoethyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 138595380) is ethyl 4-[[(3R,4R)-1-(2-cyanoethyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-[[(3R,4R)-1-(2-cyanoethyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-[[(3R,4R)-1-(2-cyanoethyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2[nH]ccc2c1N[C@H]1CN(CCC#N)CC[C@H]1C.
What is the InChIKey of ethyl 4-[[(3R,4R)-1-(2-cyanoethyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is FCVSFOWRGZDAIV-CJNGLKHVSA-N. The full InChI is InChI=1S/C19H25N5O2/c1-3-26-19(25)15-11-22-18-14(5-8-21-18)17(15)23-16-12-24(9-4-7-20)10-6-13(16)2/h5,8,11,13,16H,3-4,6,9-10,12H2,1-2H3,(H2,21,22,23)/t13-,16+/m1/s1.
What are the key properties of ethyl 4-[[(3R,4R)-1-(2-cyanoethyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
ethyl 4-[[(3R,4R)-1-(2-cyanoethyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 355.44 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(3R,4R)-1-(2-cyanoethyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 138595380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).