4-[[(3S)-1-benzylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid

C20H22N4O2 — CID 138595466

IUPAC4-[[(3S)-1-benzylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
SMILESO=C(O)c1cnc2[nH]ccc2c1N[C@H]1CCCN(Cc2ccccc2)C1
InChIInChI=1S/C20H22N4O2/c25-20(26)17-11-22-19-16(8-9-21-19)18(17)23-15-7-4-10-24(13-15)12-14-5-2-1-3-6-14/h1-3,5-6,8-9,11,15H,4,7,10,12-13H2,(H,25,26)(H2,21,22,23)/t15-/m0/s1
InChIKeyZRZHNYXFAMZSIT-HNNXBMFYSA-N
MW350.42 g/mol
LogP3.34
Rot. Bonds5

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

4-[[(3S)-1-benzylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid (PubChem CID 138595466) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 4-[[(3S)-1-benzylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name4-[[(3S)-1-benzylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
PubChem CID138595466
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name4-[[(3S)-1-benzylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
SMILESO=C(O)c1cnc2[nH]ccc2c1N[C@H]1CCCN(Cc2ccccc2)C1
InChIInChI=1S/C20H22N4O2/c25-20(26)17-11-22-19-16(8-9-21-19)18(17)23-15-7-4-10-24(13-15)12-14-5-2-1-3-6-14/h1-3,5-6,8-9,11,15H,4,7,10,12-13H2,(H,25,26)(H2,21,22,23)/t15-/m0/s1
InChIKeyZRZHNYXFAMZSIT-HNNXBMFYSA-N
XLogP3.34
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

4-[(1-benzylpiperidin-4-yl)amino]-N-cyclopropyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 142753452
4-[[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 155757112
4-[[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 155757135
4-(piperidin-3-ylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 138595531
N-methyl-4-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 142753460
1-benzyl-N-(1H-imidazol-2-yl)piperidin-3-amine
CID 106575517
benzyl (3R)-3-[[5-(ethanimidoylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate
CID 155634536
ethyl 4-[[(3R)-1-(2-cyano-2-oxoethyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 171359370
(3R)-1-benzylpiperidin-3-amine;tert-butyl 4-[[(3R)-1-benzylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;tert-butyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;tert-butyl 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;tert-butyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-cyanoacetic acid;4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;methane
CID 157221106
3-[6-[[(3R)-1-benzylpiperidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68962344
1-(1-benzylpiperidin-3-yl)-3-cyclobutylurea
CID 115617829
benzyl 4-[[(1R,3R)-3-carbamoylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 67277934

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-1-benzylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The IUPAC name of 4-[[(3S)-1-benzylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid (CID 138595466) is 4-[[(3S)-1-benzylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 4-[[(3S)-1-benzylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The canonical SMILES for 4-[[(3S)-1-benzylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid is O=C(O)c1cnc2[nH]ccc2c1N[C@H]1CCCN(Cc2ccccc2)C1.
What is the InChIKey of 4-[[(3S)-1-benzylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The InChIKey is ZRZHNYXFAMZSIT-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H22N4O2/c25-20(26)17-11-22-19-16(8-9-21-19)18(17)23-15-7-4-10-24(13-15)12-14-5-2-1-3-6-14/h1-3,5-6,8-9,11,15H,4,7,10,12-13H2,(H,25,26)(H2,21,22,23)/t15-/m0/s1.
What are the key properties of 4-[[(3S)-1-benzylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
4-[[(3S)-1-benzylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid has a molecular weight of 350.42 g/mol, XLogP of 3.34, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-1-benzylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 138595466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).