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

C25H20F3N5O2 — CID 156632679

IUPAC2,2-difluoro-N-[(2S,3R)-1-[1-(4-fluorophenyl)pyrazolo[4,5-b]pyridin-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide
SMILESCC(F)(F)C(=O)N[C@@H]1CC(=O)N(c2ccc3c(cnn3-c3ccc(F)cc3)n2)[C@H]1c1ccccc1
InChIInChI=1S/C25H20F3N5O2/c1-25(27,28)24(35)31-18-13-22(34)32(23(18)15-5-3-2-4-6-15)21-12-11-20-19(30-21)14-29-33(20)17-9-7-16(26)8-10-17/h2-12,14,18,23H,13H2,1H3,(H,31,35)/t18-,23+/m1/s1
InChIKeySIJDGDQWJXFUDS-JPYJTQIMSA-N
MW479.46 g/mol
LogP4.18
Rot. Bonds5

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

2,2-difluoro-N-[(2S,3R)-1-[1-(4-fluorophenyl)pyrazolo[4,5-b]pyridin-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide (PubChem CID 156632679) 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[4,5-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[4,5-b]pyridin-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide
PubChem CID156632679
Molecular FormulaC25H20F3N5O2
Molecular Weight479.46 g/mol
Exact Mass479.16
IUPAC Name2,2-difluoro-N-[(2S,3R)-1-[1-(4-fluorophenyl)pyrazolo[4,5-b]pyridin-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide
SMILESCC(F)(F)C(=O)N[C@@H]1CC(=O)N(c2ccc3c(cnn3-c3ccc(F)cc3)n2)[C@H]1c1ccccc1
InChIInChI=1S/C25H20F3N5O2/c1-25(27,28)24(35)31-18-13-22(34)32(23(18)15-5-3-2-4-6-15)21-12-11-20-19(30-21)14-29-33(20)17-9-7-16(26)8-10-17/h2-12,14,18,23H,13H2,1H3,(H,31,35)/t18-,23+/m1/s1
InChIKeySIJDGDQWJXFUDS-JPYJTQIMSA-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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Related Compounds

1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(3-methylpyrazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 15958840
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(5-methylpyrazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 15958842
2-methyl-3-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)-4-N-[[6-(trifluoromethyl)pyridin-3-yl]methyl]pyrazole-3,4-dicarboxamide
CID 53469250
5-N-[2-(3-fluorophenyl)imidazo[1,2-a]pyrimidin-7-yl]-4-N,1-dimethylpyrazole-4,5-dicarboxamide
CID 69936421
4-Acetyl-1-(3-{4-Amino-5-[1-(2,2,2-Trifluoroethyl)-1h-Pyrazol-5-Yl]pyrrolo[2,1-F][1,2,4]triazin-7-Yl}phenyl)-3,3-Dimethylpiperazin-2-One
CID 127053611
3-Cyclohexyl-1,8-dimethyl-5-[4-(2-methyl-imidazo[4,5-c]pyridin-1-yl)-phenyl]-6,8-dihydro-1H-pyrazolo[3,4-b][1,4]diazepin-7-one
CID 10027595
1,3-Dimethyl-7-[4-(2-methyl-imidazo[4,5-c]pyridin-1-yl)-phenyl]-4,6-dihydro-1H-pyrazolo[3,4-b][1,4]diazepin-5-one
CID 10068655
1,8-Dimethyl-5-[4-(2-methyl-imidazo[4,5-c]pyridin-1-yl)-phenyl]-3-phenyl-6,8-dihydro-1H-pyrazolo[3,4-b][1,4]diazepin-7-one
CID 10322057
2-(4-fluorophenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone
CID 53326206
N-[5-[(3,4-difluorophenyl)methylcarbamoyl]-2-fluorophenyl]-7-(2-methylpyrazol-3-yl)imidazo[1,2-a]pyridine-3-carboxamide
CID 71291191
US9862707, Example 5
CID 118394045
1,1,5'-Trimethyl-2'-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]spiro[cyclohexane-4,7'-pyrrolo[3,2-d]pyrimidine]-6'-one
CID 167362923

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[(2S,3R)-1-[1-(4-fluorophenyl)pyrazolo[4,5-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[4,5-b]pyridin-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide (CID 156632679) is 2,2-difluoro-N-[(2S,3R)-1-[1-(4-fluorophenyl)pyrazolo[4,5-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[4,5-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[4,5-b]pyridin-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide is CC(F)(F)C(=O)N[C@@H]1CC(=O)N(c2ccc3c(cnn3-c3ccc(F)cc3)n2)[C@H]1c1ccccc1.
What is the InChIKey of 2,2-difluoro-N-[(2S,3R)-1-[1-(4-fluorophenyl)pyrazolo[4,5-b]pyridin-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide?
The InChIKey is SIJDGDQWJXFUDS-JPYJTQIMSA-N. The full InChI is InChI=1S/C25H20F3N5O2/c1-25(27,28)24(35)31-18-13-22(34)32(23(18)15-5-3-2-4-6-15)21-12-11-20-19(30-21)14-29-33(20)17-9-7-16(26)8-10-17/h2-12,14,18,23H,13H2,1H3,(H,31,35)/t18-,23+/m1/s1.
What are the key properties of 2,2-difluoro-N-[(2S,3R)-1-[1-(4-fluorophenyl)pyrazolo[4,5-b]pyridin-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide?
2,2-difluoro-N-[(2S,3R)-1-[1-(4-fluorophenyl)pyrazolo[4,5-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[4,5-b]pyridin-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide is sourced from PubChem (CID 156632679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).