4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid

C16H17N5O3 — CID 138595339

IUPAC4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
SMILESN#CCC(=O)N1CCC[C@@H](Nc2c(C(=O)O)cnc3[nH]ccc23)C1
InChIInChI=1S/C16H17N5O3/c17-5-3-13(22)21-7-1-2-10(9-21)20-14-11-4-6-18-15(11)19-8-12(14)16(23)24/h4,6,8,10H,1-3,7,9H2,(H,23,24)(H2,18,19,20)/t10-/m1/s1
InChIKeyQOVMFBDRLXLTKO-SNVBAGLBSA-N
MW327.34 g/mol
LogP1.58
Rot. Bonds4

About 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid

4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid (PubChem CID 138595339) has the molecular formula C16H17N5O3 and a molecular weight of 327.34 g/mol. Its IUPAC name is 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
PubChem CID138595339
Molecular FormulaC16H17N5O3
Molecular Weight327.34 g/mol
Exact Mass327.13
IUPAC Name4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
SMILESN#CCC(=O)N1CCC[C@@H](Nc2c(C(=O)O)cnc3[nH]ccc23)C1
InChIInChI=1S/C16H17N5O3/c17-5-3-13(22)21-7-1-2-10(9-21)20-14-11-4-6-18-15(11)19-8-12(14)16(23)24/h4,6,8,10H,1-3,7,9H2,(H,23,24)(H2,18,19,20)/t10-/m1/s1
InChIKeyQOVMFBDRLXLTKO-SNVBAGLBSA-N
XLogP1.58
TPSA122.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The IUPAC name of 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid (CID 138595339) is 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The canonical SMILES for 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid is N#CCC(=O)N1CCC[C@@H](Nc2c(C(=O)O)cnc3[nH]ccc23)C1.
What is the InChIKey of 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The InChIKey is QOVMFBDRLXLTKO-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H17N5O3/c17-5-3-13(22)21-7-1-2-10(9-21)20-14-11-4-6-18-15(11)19-8-12(14)16(23)24/h4,6,8,10H,1-3,7,9H2,(H,23,24)(H2,18,19,20)/t10-/m1/s1.
What are the key properties of 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid has a molecular weight of 327.34 g/mol, XLogP of 1.58, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 138595339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).