3-amino-2-(2,3-difluorophenyl)-1-(5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-en-1-one

C20H13F2N5O — CID 173297152

IUPAC3-amino-2-(2,3-difluorophenyl)-1-(5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-en-1-one
SMILESNC=C(C(=O)c1[nH]nc2ncc(-c3cccnc3)cc12)c1cccc(F)c1F
InChIInChI=1S/C20H13F2N5O/c21-16-5-1-4-13(17(16)22)15(8-23)19(28)18-14-7-12(10-25-20(14)27-26-18)11-3-2-6-24-9-11/h1-10H,23H2,(H,25,26,27)
InChIKeyCQSYSWRXQVTLJV-UHFFFAOYSA-N
MW377.35 g/mol
LogP3.48
Rot. Bonds4

About 3-amino-2-(2,3-difluorophenyl)-1-(5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-en-1-one

3-amino-2-(2,3-difluorophenyl)-1-(5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-en-1-one (PubChem CID 173297152) has the molecular formula C20H13F2N5O and a molecular weight of 377.35 g/mol. Its IUPAC name is 3-amino-2-(2,3-difluorophenyl)-1-(5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-amino-2-(2,3-difluorophenyl)-1-(5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-en-1-one
PubChem CID173297152
Molecular FormulaC20H13F2N5O
Molecular Weight377.35 g/mol
Exact Mass377.11
IUPAC Name3-amino-2-(2,3-difluorophenyl)-1-(5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-en-1-one
SMILESNC=C(C(=O)c1[nH]nc2ncc(-c3cccnc3)cc12)c1cccc(F)c1F
InChIInChI=1S/C20H13F2N5O/c21-16-5-1-4-13(17(16)22)15(8-23)19(28)18-14-7-12(10-25-20(14)27-26-18)11-3-2-6-24-9-11/h1-10H,23H2,(H,25,26,27)
InChIKeyCQSYSWRXQVTLJV-UHFFFAOYSA-N
XLogP3.48
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.35
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-1-[5-(4-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(2,3-difluorophenyl)prop-2-en-1-one
CID 173297141
N-[2,6-difluoro-3-(5-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)phenyl]ethanesulfonamide
CID 139369611
(2,6-difluoro-3-methylphenyl)-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 58065981
N-(3-fluoro-5-pyridin-3-yl-2-pyridinyl)acetamide
CID 144972463
2-(2,3-difluorophenyl)-1-(2H-pyrazolo[3,4-b]pyridin-3-yl)ethanone
CID 59832206
5-pyridin-3-yl-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridine
CID 136932197
1-(3-fluorophenyl)-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea
CID 58086684
(E)-N-(2,3-difluorophenyl)-3-(4-pyridin-3-ylthiophen-2-yl)prop-2-enamide
CID 59149613
(5-fluoro-2-methylphenyl)-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 11461682
(Z)-3-amino-2-(4-pyridin-3-ylphenyl)prop-2-enamide
CID 138698866
2-(5-fluoro-2-pyridin-3-yl-4-pyridinyl)acetic acid
CID 131869932
methyl 2-fluoro-4-pyridin-3-ylbenzoate
CID 46317431

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(2,3-difluorophenyl)-1-(5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-en-1-one?
The IUPAC name of 3-amino-2-(2,3-difluorophenyl)-1-(5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-en-1-one (CID 173297152) is 3-amino-2-(2,3-difluorophenyl)-1-(5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-en-1-one.
What is the SMILES notation for 3-amino-2-(2,3-difluorophenyl)-1-(5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-en-1-one?
The canonical SMILES for 3-amino-2-(2,3-difluorophenyl)-1-(5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-en-1-one is NC=C(C(=O)c1[nH]nc2ncc(-c3cccnc3)cc12)c1cccc(F)c1F.
What is the InChIKey of 3-amino-2-(2,3-difluorophenyl)-1-(5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-en-1-one?
The InChIKey is CQSYSWRXQVTLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F2N5O/c21-16-5-1-4-13(17(16)22)15(8-23)19(28)18-14-7-12(10-25-20(14)27-26-18)11-3-2-6-24-9-11/h1-10H,23H2,(H,25,26,27).
What are the key properties of 3-amino-2-(2,3-difluorophenyl)-1-(5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-en-1-one?
3-amino-2-(2,3-difluorophenyl)-1-(5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-en-1-one has a molecular weight of 377.35 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(2,3-difluorophenyl)-1-(5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-en-1-one is sourced from PubChem (CID 173297152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).