(2S)-3-phenyl-2-[3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enoylamino]propanamide

C18H17N5O2 — CID 91131589

IUPAC(2S)-3-phenyl-2-[3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enoylamino]propanamide
SMILESNC(=O)[C@H](Cc1ccccc1)NC(=O)C=Cc1[nH]nc2ncccc12
InChIInChI=1S/C18H17N5O2/c19-17(25)15(11-12-5-2-1-3-6-12)21-16(24)9-8-14-13-7-4-10-20-18(13)23-22-14/h1-10,15H,11H2,(H2,19,25)(H,21,24)(H,20,22,23)/t15-/m0/s1
InChIKeyXAAHYVMMOBOQBQ-HNNXBMFYSA-N
MW335.37 g/mol
LogP1.18
Rot. Bonds6

About (2S)-3-phenyl-2-[3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enoylamino]propanamide

(2S)-3-phenyl-2-[3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enoylamino]propanamide (PubChem CID 91131589) has the molecular formula C18H17N5O2 and a molecular weight of 335.37 g/mol. Its IUPAC name is (2S)-3-phenyl-2-[3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enoylamino]propanamide.

Molecular Properties

Compound Name(2S)-3-phenyl-2-[3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enoylamino]propanamide
PubChem CID91131589
Molecular FormulaC18H17N5O2
Molecular Weight335.37 g/mol
Exact Mass335.14
IUPAC Name(2S)-3-phenyl-2-[3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enoylamino]propanamide
SMILESNC(=O)[C@H](Cc1ccccc1)NC(=O)C=Cc1[nH]nc2ncccc12
InChIInChI=1S/C18H17N5O2/c19-17(25)15(11-12-5-2-1-3-6-12)21-16(24)9-8-14-13-7-4-10-20-18(13)23-22-14/h1-10,15H,11H2,(H2,19,25)(H,21,24)(H,20,22,23)/t15-/m0/s1
InChIKeyXAAHYVMMOBOQBQ-HNNXBMFYSA-N
XLogP1.18
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-phenyl-N-[(E)-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enoyl]propanamide
CID 69135843
N-benzyl-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide
CID 69137142
(2R)-3-phenyl-2-[[(Z)-3-quinolin-4-ylprop-2-enoyl]amino]propanamide
CID 98525818
3-phenyl-2-[[(E)-3-quinolin-4-ylprop-2-enoyl]amino]propanamide
CID 75512130
(E)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide
CID 25020781
(2S)-2-[[(E)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobut-2-enoyl]amino]-3-phenylpropanoic acid
CID 70442166
(2R)-3-phenyl-2-[[(Z)-3-phenylprop-2-enoyl]amino]propanoic acid
CID 92523935
3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoic acid
CID 6247145
(Z)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobut-2-enoic acid
CID 11687575
5-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-8-hydroxy-1,6-naphthyridine-7-carboxylic acid
CID 86280627
(2S)-2-(but-2-enoylamino)-3-phenylpropanoic acid
CID 54470375
N-[(2S)-1-amino-3-(4-phenylphenyl)propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 69014504

Frequently Asked Questions

What is the IUPAC name of (2S)-3-phenyl-2-[3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enoylamino]propanamide?
The IUPAC name of (2S)-3-phenyl-2-[3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enoylamino]propanamide (CID 91131589) is (2S)-3-phenyl-2-[3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enoylamino]propanamide.
What is the SMILES notation for (2S)-3-phenyl-2-[3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enoylamino]propanamide?
The canonical SMILES for (2S)-3-phenyl-2-[3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enoylamino]propanamide is NC(=O)[C@H](Cc1ccccc1)NC(=O)C=Cc1[nH]nc2ncccc12.
What is the InChIKey of (2S)-3-phenyl-2-[3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enoylamino]propanamide?
The InChIKey is XAAHYVMMOBOQBQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H17N5O2/c19-17(25)15(11-12-5-2-1-3-6-12)21-16(24)9-8-14-13-7-4-10-20-18(13)23-22-14/h1-10,15H,11H2,(H2,19,25)(H,21,24)(H,20,22,23)/t15-/m0/s1.
What are the key properties of (2S)-3-phenyl-2-[3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enoylamino]propanamide?
(2S)-3-phenyl-2-[3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enoylamino]propanamide has a molecular weight of 335.37 g/mol, XLogP of 1.18, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-phenyl-2-[3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enoylamino]propanamide is sourced from PubChem (CID 91131589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).