4-[[(1S,3R)-3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid

C17H20N4O2 — CID 138595378

IUPAC4-[[(1S,3R)-3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
SMILESN#CCC[C@H]1CCC[C@H](Nc2c(C(=O)O)cnc3[nH]ccc23)C1
InChIInChI=1S/C17H20N4O2/c18-7-2-4-11-3-1-5-12(9-11)21-15-13-6-8-19-16(13)20-10-14(15)17(22)23/h6,8,10-12H,1-5,9H2,(H,22,23)(H2,19,20,21)/t11-,12+/m1/s1
InChIKeyUMOLIGCLSCEMIA-NEPJUHHUSA-N
MW312.37 g/mol
LogP3.54
Rot. Bonds5

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

4-[[(1S,3R)-3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid (PubChem CID 138595378) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 4-[[(1S,3R)-3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name4-[[(1S,3R)-3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
PubChem CID138595378
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name4-[[(1S,3R)-3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
SMILESN#CCC[C@H]1CCC[C@H](Nc2c(C(=O)O)cnc3[nH]ccc23)C1
InChIInChI=1S/C17H20N4O2/c18-7-2-4-11-3-1-5-12(9-11)21-15-13-6-8-19-16(13)20-10-14(15)17(22)23/h6,8,10-12H,1-5,9H2,(H,22,23)(H2,19,20,21)/t11-,12+/m1/s1
InChIKeyUMOLIGCLSCEMIA-NEPJUHHUSA-N
XLogP3.54
TPSA101.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[(1S,3R)-3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,3R)-3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The IUPAC name of 4-[[(1S,3R)-3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid (CID 138595378) is 4-[[(1S,3R)-3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 4-[[(1S,3R)-3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The canonical SMILES for 4-[[(1S,3R)-3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid is N#CCC[C@H]1CCC[C@H](Nc2c(C(=O)O)cnc3[nH]ccc23)C1.
What is the InChIKey of 4-[[(1S,3R)-3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The InChIKey is UMOLIGCLSCEMIA-NEPJUHHUSA-N. The full InChI is InChI=1S/C17H20N4O2/c18-7-2-4-11-3-1-5-12(9-11)21-15-13-6-8-19-16(13)20-10-14(15)17(22)23/h6,8,10-12H,1-5,9H2,(H,22,23)(H2,19,20,21)/t11-,12+/m1/s1.
What are the key properties of 4-[[(1S,3R)-3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
4-[[(1S,3R)-3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid has a molecular weight of 312.37 g/mol, XLogP of 3.54, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,3R)-3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 138595378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).