(E)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide

C21H23N5O — CID 25020781

IUPAC(E)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide
SMILESO=C(/C=C/c1[nH]nc2ncccc12)N[C@H](CN1CCCC1)c1ccccc1
InChIInChI=1S/C21H23N5O/c27-20(11-10-18-17-9-6-12-22-21(17)25-24-18)23-19(15-26-13-4-5-14-26)16-7-2-1-3-8-16/h1-3,6-12,19H,4-5,13-15H2,(H,23,27)(H,22,24,25)/b11-10+/t19-/m1/s1
InChIKeyUXNITZVJEPOVFF-GNISGLHKSA-N
MW361.45 g/mol
LogP2.92
Rot. Bonds6

About (E)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide

(E)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide (PubChem CID 25020781) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is (E)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide
PubChem CID25020781
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC Name(E)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide
SMILESO=C(/C=C/c1[nH]nc2ncccc12)N[C@H](CN1CCCC1)c1ccccc1
InChIInChI=1S/C21H23N5O/c27-20(11-10-18-17-9-6-12-22-21(17)25-24-18)23-19(15-26-13-4-5-14-26)16-7-2-1-3-8-16/h1-3,6-12,19H,4-5,13-15H2,(H,23,27)(H,22,24,25)/b11-10+/t19-/m1/s1
InChIKeyUXNITZVJEPOVFF-GNISGLHKSA-N
XLogP2.92
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide
CID 69137142
(2S)-3-phenyl-2-[3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enoylamino]propanamide
CID 91131589
(2S)-2-amino-3-phenyl-N-[(E)-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enoyl]propanamide
CID 69135843
2-(1,5-dimethylindol-3-yl)-N-[(1S)-2-(4-methylpiperazin-1-yl)-1-phenylethyl]-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide
CID 69136618
1-(4-methyl-3-oxopyrazin-2-yl)-3-(1-phenyl-2-pyrrolidin-1-ylethyl)urea
CID 75505367
1-benzyl-3-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]urea
CID 51727871
N-(1-phenyl-3-pyrrolidin-1-ylpropan-2-yl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 69012171
N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-1-pyridin-2-ylcyclopropane-1-carboxamide
CID 66692410
2,2-diphenyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide
CID 57190770
(E)-3-(furan-2-yl)-N-[(1R)-2-morpholin-4-yl-1-phenylethyl]prop-2-enamide
CID 9148362
1-(1-hydroxypropan-2-yl)-3-(1-phenyl-2-pyrrolidin-1-ylethyl)urea
CID 110892901
(E)-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)-N-(2-pyrrolidin-3-ylethyl)prop-2-enamide
CID 25020625

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide (CID 25020781) is (E)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide is O=C(/C=C/c1[nH]nc2ncccc12)N[C@H](CN1CCCC1)c1ccccc1.
What is the InChIKey of (E)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide?
The InChIKey is UXNITZVJEPOVFF-GNISGLHKSA-N. The full InChI is InChI=1S/C21H23N5O/c27-20(11-10-18-17-9-6-12-22-21(17)25-24-18)23-19(15-26-13-4-5-14-26)16-7-2-1-3-8-16/h1-3,6-12,19H,4-5,13-15H2,(H,23,27)(H,22,24,25)/b11-10+/t19-/m1/s1.
What are the key properties of (E)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide?
(E)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide has a molecular weight of 361.45 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide is sourced from PubChem (CID 25020781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).