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

C17H21N5O2 — CID 175056036

IUPAC4-[[(3R,4R)-1-(2-cyanoethyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
SMILESC[C@@H]1CCN(CCC#N)C[C@@H]1Nc1c(C(=O)O)cnc2[nH]ccc12
InChIInChI=1S/C17H21N5O2/c1-11-4-8-22(7-2-5-18)10-14(11)21-15-12-3-6-19-16(12)20-9-13(15)17(23)24/h3,6,9,11,14H,2,4,7-8,10H2,1H3,(H,23,24)(H2,19,20,21)/t11-,14+/m1/s1
InChIKeyTWPYVYGWBJRZJI-RISCZKNCSA-N
MW327.39 g/mol
LogP2.30
Rot. Bonds5

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

4-[[(3R,4R)-1-(2-cyanoethyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid (PubChem CID 175056036) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is 4-[[(3R,4R)-1-(2-cyanoethyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name4-[[(3R,4R)-1-(2-cyanoethyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
PubChem CID175056036
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
IUPAC Name4-[[(3R,4R)-1-(2-cyanoethyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
SMILESC[C@@H]1CCN(CCC#N)C[C@@H]1Nc1c(C(=O)O)cnc2[nH]ccc12
InChIInChI=1S/C17H21N5O2/c1-11-4-8-22(7-2-5-18)10-14(11)21-15-12-3-6-19-16(12)20-9-13(15)17(23)24/h3,6,9,11,14H,2,4,7-8,10H2,1H3,(H,23,24)(H2,19,20,21)/t11-,14+/m1/s1
InChIKeyTWPYVYGWBJRZJI-RISCZKNCSA-N
XLogP2.30
TPSA105.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;2,2,2-trifluoroacetic acid
CID 138595547
methyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 138595580
ethyl 4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 138595504
propyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 138595511
1-[4-[[(4R)-1,3-dimethylpiperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone
CID 164818381
4-[[(3S)-1-benzylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 138595466
4-[[(3R,4S)-1-(5-cyano-2-pyridinyl)-3-methylpiperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 59292038
4-(piperidin-3-ylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 138595531
4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;hydrochloride
CID 138595405
(3R,4R)-1-benzyl-4-methylpiperidin-3-amine;2-cyanoacetic acid;ethyl 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,4R)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane
CID 158059184
4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 67277160
ethyl 4-[[(3R)-1-(2-cyano-2-oxoethyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 171359370

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,4R)-1-(2-cyanoethyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The IUPAC name of 4-[[(3R,4R)-1-(2-cyanoethyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid (CID 175056036) is 4-[[(3R,4R)-1-(2-cyanoethyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 4-[[(3R,4R)-1-(2-cyanoethyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The canonical SMILES for 4-[[(3R,4R)-1-(2-cyanoethyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid is C[C@@H]1CCN(CCC#N)C[C@@H]1Nc1c(C(=O)O)cnc2[nH]ccc12.
What is the InChIKey of 4-[[(3R,4R)-1-(2-cyanoethyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The InChIKey is TWPYVYGWBJRZJI-RISCZKNCSA-N. The full InChI is InChI=1S/C17H21N5O2/c1-11-4-8-22(7-2-5-18)10-14(11)21-15-12-3-6-19-16(12)20-9-13(15)17(23)24/h3,6,9,11,14H,2,4,7-8,10H2,1H3,(H,23,24)(H2,19,20,21)/t11-,14+/m1/s1.
What are the key properties of 4-[[(3R,4R)-1-(2-cyanoethyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
4-[[(3R,4R)-1-(2-cyanoethyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid has a molecular weight of 327.39 g/mol, XLogP of 2.30, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,4R)-1-(2-cyanoethyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 175056036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).