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

C20H26N4O2 — CID 138624654

IUPACpropyl 4-[[(1S,3S)-3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCCOC(=O)c1cnc2[nH]ccc2c1N[C@H]1CCC[C@@H](CCC#N)C1
InChIInChI=1S/C20H26N4O2/c1-2-11-26-20(25)17-13-23-19-16(8-10-22-19)18(17)24-15-7-3-5-14(12-15)6-4-9-21/h8,10,13-15H,2-7,11-12H2,1H3,(H2,22,23,24)/t14-,15-/m0/s1
InChIKeyXOMQCFCKSBRPJF-GJZGRUSLSA-N
MW354.45 g/mol
LogP4.40
Rot. Bonds7

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

propyl 4-[[(1S,3S)-3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 138624654) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is propyl 4-[[(1S,3S)-3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namepropyl 4-[[(1S,3S)-3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID138624654
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Namepropyl 4-[[(1S,3S)-3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCCOC(=O)c1cnc2[nH]ccc2c1N[C@H]1CCC[C@@H](CCC#N)C1
InChIInChI=1S/C20H26N4O2/c1-2-11-26-20(25)17-13-23-19-16(8-10-22-19)18(17)24-15-7-3-5-14(12-15)6-4-9-21/h8,10,13-15H,2-7,11-12H2,1H3,(H2,22,23,24)/t14-,15-/m0/s1
InChIKeyXOMQCFCKSBRPJF-GJZGRUSLSA-N
XLogP4.40
TPSA90.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propyl 4-[[(1S,3S)-3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of propyl 4-[[(1S,3S)-3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 138624654) is propyl 4-[[(1S,3S)-3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for propyl 4-[[(1S,3S)-3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for propyl 4-[[(1S,3S)-3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is CCCOC(=O)c1cnc2[nH]ccc2c1N[C@H]1CCC[C@@H](CCC#N)C1.
What is the InChIKey of propyl 4-[[(1S,3S)-3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is XOMQCFCKSBRPJF-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-2-11-26-20(25)17-13-23-19-16(8-10-22-19)18(17)24-15-7-3-5-14(12-15)6-4-9-21/h8,10,13-15H,2-7,11-12H2,1H3,(H2,22,23,24)/t14-,15-/m0/s1.
What are the key properties of propyl 4-[[(1S,3S)-3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
propyl 4-[[(1S,3S)-3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 354.45 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[(1S,3S)-3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 138624654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).