ethyl 4-[[(1S,3S)-3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

C19H24N4O2 — CID 138595375

IUPACethyl 4-[[(1S,3S)-3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2[nH]ccc2c1N[C@H]1CCC[C@@H](CCC#N)C1
InChIInChI=1S/C19H24N4O2/c1-2-25-19(24)16-12-22-18-15(8-10-21-18)17(16)23-14-7-3-5-13(11-14)6-4-9-20/h8,10,12-14H,2-7,11H2,1H3,(H2,21,22,23)/t13-,14-/m0/s1
InChIKeyFCYFFWKITDVCFW-KBPBESRZSA-N
MW340.43 g/mol
LogP4.01
Rot. Bonds6

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

ethyl 4-[[(1S,3S)-3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 138595375) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is ethyl 4-[[(1S,3S)-3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(1S,3S)-3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID138595375
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Nameethyl 4-[[(1S,3S)-3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2[nH]ccc2c1N[C@H]1CCC[C@@H](CCC#N)C1
InChIInChI=1S/C19H24N4O2/c1-2-25-19(24)16-12-22-18-15(8-10-21-18)17(16)23-14-7-3-5-13(11-14)6-4-9-20/h8,10,12-14H,2-7,11H2,1H3,(H2,21,22,23)/t13-,14-/m0/s1
InChIKeyFCYFFWKITDVCFW-KBPBESRZSA-N
XLogP4.01
TPSA90.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[(1S,3S)-3-(2-cyanoethyl)cyclohexyl]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-[[(1S,3S)-3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-[[(1S,3S)-3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 138595375) is ethyl 4-[[(1S,3S)-3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-[[(1S,3S)-3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-[[(1S,3S)-3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2[nH]ccc2c1N[C@H]1CCC[C@@H](CCC#N)C1.
What is the InChIKey of ethyl 4-[[(1S,3S)-3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is FCYFFWKITDVCFW-KBPBESRZSA-N. The full InChI is InChI=1S/C19H24N4O2/c1-2-25-19(24)16-12-22-18-15(8-10-21-18)17(16)23-14-7-3-5-13(11-14)6-4-9-20/h8,10,12-14H,2-7,11H2,1H3,(H2,21,22,23)/t13-,14-/m0/s1.
What are the key properties of ethyl 4-[[(1S,3S)-3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
ethyl 4-[[(1S,3S)-3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 340.43 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(1S,3S)-3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 138595375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).