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

C25H20F3N5O2 — CID 156632680

IUPAC2,2-difluoro-N-[(2S,3R)-1-[1-(4-fluorophenyl)pyrazolo[3,4-b]pyridin-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide
SMILESCC(F)(F)C(=O)N[C@@H]1CC(=O)N(c2cnc3c(cnn3-c3ccc(F)cc3)c2)[C@H]1c1ccccc1
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)/t20-,22+/m1/s1
InChIKeyZBXPRVOJVMTDNW-IRLDBZIGSA-N
MW479.46 g/mol
LogP4.18
Rot. Bonds5

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

2,2-difluoro-N-[(2S,3R)-1-[1-(4-fluorophenyl)pyrazolo[3,4-b]pyridin-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide (PubChem CID 156632680) has the molecular formula C25H20F3N5O2 and a molecular weight of 479.46 g/mol. Its IUPAC name is 2,2-difluoro-N-[(2S,3R)-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-[(2S,3R)-1-[1-(4-fluorophenyl)pyrazolo[3,4-b]pyridin-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide
PubChem CID156632680
Molecular FormulaC25H20F3N5O2
Molecular Weight479.46 g/mol
Exact Mass479.16
IUPAC Name2,2-difluoro-N-[(2S,3R)-1-[1-(4-fluorophenyl)pyrazolo[3,4-b]pyridin-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide
SMILESCC(F)(F)C(=O)N[C@@H]1CC(=O)N(c2cnc3c(cnn3-c3ccc(F)cc3)c2)[C@H]1c1ccccc1
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)/t20-,22+/m1/s1
InChIKeyZBXPRVOJVMTDNW-IRLDBZIGSA-N
XLogP4.18
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.46
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[(2S,3R)-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-[(2S,3R)-1-[1-(4-fluorophenyl)pyrazolo[3,4-b]pyridin-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide (CID 156632680) is 2,2-difluoro-N-[(2S,3R)-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-[(2S,3R)-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-[(2S,3R)-1-[1-(4-fluorophenyl)pyrazolo[3,4-b]pyridin-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide is CC(F)(F)C(=O)N[C@@H]1CC(=O)N(c2cnc3c(cnn3-c3ccc(F)cc3)c2)[C@H]1c1ccccc1.
What is the InChIKey of 2,2-difluoro-N-[(2S,3R)-1-[1-(4-fluorophenyl)pyrazolo[3,4-b]pyridin-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide?
The InChIKey is ZBXPRVOJVMTDNW-IRLDBZIGSA-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)/t20-,22+/m1/s1.
What are the key properties of 2,2-difluoro-N-[(2S,3R)-1-[1-(4-fluorophenyl)pyrazolo[3,4-b]pyridin-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide?
2,2-difluoro-N-[(2S,3R)-1-[1-(4-fluorophenyl)pyrazolo[3,4-b]pyridin-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide has a molecular weight of 479.46 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[(2S,3R)-1-[1-(4-fluorophenyl)pyrazolo[3,4-b]pyridin-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide is sourced from PubChem (CID 156632680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).