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

C21H25N5O3 — CID 138595397

IUPACethyl 4-[[(3R,4R)-1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2[nH]ccc2c1N[C@H]1CN(C(=O)C2(C#N)CC2)CC[C@H]1C
InChIInChI=1S/C21H25N5O3/c1-3-29-19(27)15-10-24-18-14(4-8-23-18)17(15)25-16-11-26(9-5-13(16)2)20(28)21(12-22)6-7-21/h4,8,10,13,16H,3,5-7,9,11H2,1-2H3,(H2,23,24,25)/t13-,16+/m1/s1
InChIKeyRVLNLXQEUSBOFN-CJNGLKHVSA-N
MW395.46 g/mol
LogP2.69
Rot. Bonds5

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

ethyl 4-[[(3R,4R)-1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 138595397) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is ethyl 4-[[(3R,4R)-1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(3R,4R)-1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID138595397
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Nameethyl 4-[[(3R,4R)-1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2[nH]ccc2c1N[C@H]1CN(C(=O)C2(C#N)CC2)CC[C@H]1C
InChIInChI=1S/C21H25N5O3/c1-3-29-19(27)15-10-24-18-14(4-8-23-18)17(15)25-16-11-26(9-5-13(16)2)20(28)21(12-22)6-7-21/h4,8,10,13,16H,3,5-7,9,11H2,1-2H3,(H2,23,24,25)/t13-,16+/m1/s1
InChIKeyRVLNLXQEUSBOFN-CJNGLKHVSA-N
XLogP2.69
TPSA111.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[(3R,4R)-1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-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,4R)-1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-[[(3R,4R)-1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 138595397) is ethyl 4-[[(3R,4R)-1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-[[(3R,4R)-1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-[[(3R,4R)-1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2[nH]ccc2c1N[C@H]1CN(C(=O)C2(C#N)CC2)CC[C@H]1C.
What is the InChIKey of ethyl 4-[[(3R,4R)-1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is RVLNLXQEUSBOFN-CJNGLKHVSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-3-29-19(27)15-10-24-18-14(4-8-23-18)17(15)25-16-11-26(9-5-13(16)2)20(28)21(12-22)6-7-21/h4,8,10,13,16H,3,5-7,9,11H2,1-2H3,(H2,23,24,25)/t13-,16+/m1/s1.
What are the key properties of ethyl 4-[[(3R,4R)-1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
ethyl 4-[[(3R,4R)-1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 395.46 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,4R)-1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 138595397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).