ethyl 4-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

C17H21N3O2 — CID 70792121

IUPACethyl 4-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2[nH]ccc2c1N[C@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C17H21N3O2/c1-2-22-17(21)13-9-19-16-12(5-6-18-16)15(13)20-14-8-10-3-4-11(14)7-10/h5-6,9-11,14H,2-4,7-8H2,1H3,(H2,18,19,20)/t10-,11+,14-/m0/s1
InChIKeyQZEARVDKWCOPII-WDMOLILDSA-N
MW299.37 g/mol
LogP3.34
Rot. Bonds4

About ethyl 4-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

ethyl 4-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 70792121) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is ethyl 4-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID70792121
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Nameethyl 4-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2[nH]ccc2c1N[C@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C17H21N3O2/c1-2-22-17(21)13-9-19-16-12(5-6-18-16)15(13)20-14-8-10-3-4-11(14)7-10/h5-6,9-11,14H,2-4,7-8H2,1H3,(H2,18,19,20)/t10-,11+,14-/m0/s1
InChIKeyQZEARVDKWCOPII-WDMOLILDSA-N
XLogP3.34
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate with MolForge

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Related Compounds

ethyl 4-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 138624616
[(3S)-oxolan-3-yl] 4-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 70793673
ethyl 4-[[(1S,3S)-3-methylcyclopentyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 159438356
ethyl 4-[(4-methylcyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 138624764
ethyl 4-[[(1S,3S)-3-carbamoylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 67277237
ethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;dihydrochloride
CID 163229869
ethyl 4-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 70793676
ethyl 4-[[(1R,3S)-3-propylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(1S,3S)-3-propylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(1R,3R)-3-propylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(1S,3R)-3-propylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 159835392
ethyl 4-[[(1S,3S)-3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 138595375
2-methoxyethyl 4-[(2,4-dimethylcyclopentyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 158477558
ethyl 4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 138595504
4-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-7H-pyrrolo[2,3-c]pyridazine-3-carboxamide
CID 123851752

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 70792121) is ethyl 4-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2[nH]ccc2c1N[C@H]1C[C@H]2CC[C@@H]1C2.
What is the InChIKey of ethyl 4-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is QZEARVDKWCOPII-WDMOLILDSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-2-22-17(21)13-9-19-16-12(5-6-18-16)15(13)20-14-8-10-3-4-11(14)7-10/h5-6,9-11,14H,2-4,7-8H2,1H3,(H2,18,19,20)/t10-,11+,14-/m0/s1.
What are the key properties of ethyl 4-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
ethyl 4-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 299.37 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 70792121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).