2,2-difluoro-N-[1-[1-(4-fluorophenyl)pyrazolo[3,4-b]pyridin-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide

C25H20F3N5O2 — CID 138684797

IUPAC2,2-difluoro-N-[1-[1-(4-fluorophenyl)pyrazolo[3,4-b]pyridin-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide
SMILESCC(C(=O)NC1CC(=O)N(C1C2=CC=CC=C2)C3=CN=C4C(=C3)C=NN4C5=CC=C(C=C5)F)(F)F
InChIInChI=1S/C25H20F3N5O2/c1-25(27,28)24(35)31-20-12-21(34)32(22(20)15-5-3-2-4-6-15)19-11-16-13-30-33(23(16)29-14-19)18-9-7-17(26)8-10-18/h2-11,13-14,20,22H,12H2,1H3,(H,31,35)
InChIKeyZBXPRVOJVMTDNW-UHFFFAOYSA-N
MW479.50 g/mol
LogP3.60
Rot. Bonds5

About 2,2-difluoro-N-[1-[1-(4-fluorophenyl)pyrazolo[3,4-b]pyridin-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide

2,2-difluoro-N-[1-[1-(4-fluorophenyl)pyrazolo[3,4-b]pyridin-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide (PubChem CID 138684797) has the molecular formula C25H20F3N5O2 and a molecular weight of 479.50 g/mol. Its IUPAC name is 2,2-difluoro-N-[1-[1-(4-fluorophenyl)pyrazolo[3,4-b]pyridin-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide.

Molecular Properties

Compound Name2,2-difluoro-N-[1-[1-(4-fluorophenyl)pyrazolo[3,4-b]pyridin-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide
PubChem CID138684797
Molecular FormulaC25H20F3N5O2
Molecular Weight479.50 g/mol
Exact Mass479.16
IUPAC Name2,2-difluoro-N-[1-[1-(4-fluorophenyl)pyrazolo[3,4-b]pyridin-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide
SMILESCC(C(=O)NC1CC(=O)N(C1C2=CC=CC=C2)C3=CN=C4C(=C3)C=NN4C5=CC=C(C=C5)F)(F)F
InChIInChI=1S/C25H20F3N5O2/c1-25(27,28)24(35)31-20-12-21(34)32(22(20)15-5-3-2-4-6-15)19-11-16-13-30-33(23(16)29-14-19)18-9-7-17(26)8-10-18/h2-11,13-14,20,22H,12H2,1H3,(H,31,35)
InChIKeyZBXPRVOJVMTDNW-UHFFFAOYSA-N
XLogP3.60
TPSA80.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity787

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[1-[1-(4-fluorophenyl)pyrazolo[3,4-b]pyridin-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide?
The IUPAC name of 2,2-difluoro-N-[1-[1-(4-fluorophenyl)pyrazolo[3,4-b]pyridin-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide (CID 138684797) is 2,2-difluoro-N-[1-[1-(4-fluorophenyl)pyrazolo[3,4-b]pyridin-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide.
What is the SMILES notation for 2,2-difluoro-N-[1-[1-(4-fluorophenyl)pyrazolo[3,4-b]pyridin-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide?
The canonical SMILES for 2,2-difluoro-N-[1-[1-(4-fluorophenyl)pyrazolo[3,4-b]pyridin-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide is CC(C(=O)NC1CC(=O)N(C1C2=CC=CC=C2)C3=CN=C4C(=C3)C=NN4C5=CC=C(C=C5)F)(F)F.
What is the InChIKey of 2,2-difluoro-N-[1-[1-(4-fluorophenyl)pyrazolo[3,4-b]pyridin-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide?
The InChIKey is ZBXPRVOJVMTDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N5O2/c1-25(27,28)24(35)31-20-12-21(34)32(22(20)15-5-3-2-4-6-15)19-11-16-13-30-33(23(16)29-14-19)18-9-7-17(26)8-10-18/h2-11,13-14,20,22H,12H2,1H3,(H,31,35).
What are the key properties of 2,2-difluoro-N-[1-[1-(4-fluorophenyl)pyrazolo[3,4-b]pyridin-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide?
2,2-difluoro-N-[1-[1-(4-fluorophenyl)pyrazolo[3,4-b]pyridin-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide has a molecular weight of 479.50 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[1-[1-(4-fluorophenyl)pyrazolo[3,4-b]pyridin-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide is sourced from PubChem (CID 138684797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).