N-[(2R,3S)-1-[1-(3,4-difluorophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]-2,2-difluoropropanamide

C26H20F4N4O2 — CID 138684676

IUPACN-[(2R,3S)-1-[1-(3,4-difluorophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]-2,2-difluoropropanamide
SMILESCC(F)(F)C(=O)N[C@H]1CC(=O)N(c2ccc3c(cnn3-c3ccc(F)c(F)c3)c2)[C@@H]1c1ccccc1
InChIInChI=1S/C26H20F4N4O2/c1-26(29,30)25(36)32-21-13-23(35)33(24(21)15-5-3-2-4-6-15)17-8-10-22-16(11-17)14-31-34(22)18-7-9-19(27)20(28)12-18/h2-12,14,21,24H,13H2,1H3,(H,32,36)/t21-,24+/m0/s1
InChIKeyCPOYQRJEBKHYGQ-XUZZJYLKSA-N
MW496.46 g/mol
LogP4.92
Rot. Bonds5

About N-[(2R,3S)-1-[1-(3,4-difluorophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]-2,2-difluoropropanamide

N-[(2R,3S)-1-[1-(3,4-difluorophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]-2,2-difluoropropanamide (PubChem CID 138684676) has the molecular formula C26H20F4N4O2 and a molecular weight of 496.46 g/mol. Its IUPAC name is N-[(2R,3S)-1-[1-(3,4-difluorophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]-2,2-difluoropropanamide.

Molecular Properties

Compound NameN-[(2R,3S)-1-[1-(3,4-difluorophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]-2,2-difluoropropanamide
PubChem CID138684676
Molecular FormulaC26H20F4N4O2
Molecular Weight496.46 g/mol
Exact Mass496.15
IUPAC NameN-[(2R,3S)-1-[1-(3,4-difluorophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]-2,2-difluoropropanamide
SMILESCC(F)(F)C(=O)N[C@H]1CC(=O)N(c2ccc3c(cnn3-c3ccc(F)c(F)c3)c2)[C@@H]1c1ccccc1
InChIInChI=1S/C26H20F4N4O2/c1-26(29,30)25(36)32-21-13-23(35)33(24(21)15-5-3-2-4-6-15)17-8-10-22-16(11-17)14-31-34(22)18-7-9-19(27)20(28)12-18/h2-12,14,21,24H,13H2,1H3,(H,32,36)/t21-,24+/m0/s1
InChIKeyCPOYQRJEBKHYGQ-XUZZJYLKSA-N
XLogP4.92
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.46
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-1-[1-(3,4-difluorophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]-2,2-difluoropropanamide?
The IUPAC name of N-[(2R,3S)-1-[1-(3,4-difluorophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]-2,2-difluoropropanamide (CID 138684676) is N-[(2R,3S)-1-[1-(3,4-difluorophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]-2,2-difluoropropanamide.
What is the SMILES notation for N-[(2R,3S)-1-[1-(3,4-difluorophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]-2,2-difluoropropanamide?
The canonical SMILES for N-[(2R,3S)-1-[1-(3,4-difluorophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]-2,2-difluoropropanamide is CC(F)(F)C(=O)N[C@H]1CC(=O)N(c2ccc3c(cnn3-c3ccc(F)c(F)c3)c2)[C@@H]1c1ccccc1.
What is the InChIKey of N-[(2R,3S)-1-[1-(3,4-difluorophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]-2,2-difluoropropanamide?
The InChIKey is CPOYQRJEBKHYGQ-XUZZJYLKSA-N. The full InChI is InChI=1S/C26H20F4N4O2/c1-26(29,30)25(36)32-21-13-23(35)33(24(21)15-5-3-2-4-6-15)17-8-10-22-16(11-17)14-31-34(22)18-7-9-19(27)20(28)12-18/h2-12,14,21,24H,13H2,1H3,(H,32,36)/t21-,24+/m0/s1.
What are the key properties of N-[(2R,3S)-1-[1-(3,4-difluorophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]-2,2-difluoropropanamide?
N-[(2R,3S)-1-[1-(3,4-difluorophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]-2,2-difluoropropanamide has a molecular weight of 496.46 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-1-[1-(3,4-difluorophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]-2,2-difluoropropanamide is sourced from PubChem (CID 138684676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).