N-[(2S,3R)-1-[1-(2,2-difluoroethyl)indazol-5-yl]-2-(2-fluoro-5-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide

C₂₃H₂₁F₅N₄O₃ — CID 156632683

About N-[(2S,3R)-1-[1-(2,2-difluoroethyl)indazol-5-yl]-2-(2-fluoro-5-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide

N-[(2S,3R)-1-[1-(2,2-difluoroethyl)indazol-5-yl]-2-(2-fluoro-5-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide (PubChem CID 156632683) has the molecular formula C₂₃H₂₁F₅N₄O₃ and a molecular weight of 496.44 g/mol. Its IUPAC name is N-[(2S,3R)-1-[1-(2,2-difluoroethyl)indazol-5-yl]-2-(2-fluoro-5-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-1-[1-(2,2-difluoroethyl)indazol-5-yl]-2-(2-fluoro-5-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide
• PubChem CID: 156632683
• Molecular Formula: C₂₃H₂₁F₅N₄O₃
• Molecular Weight: 496.44 g/mol
• Exact Mass: 496.15
• IUPAC Name: N-[(2S,3R)-1-[1-(2,2-difluoroethyl)indazol-5-yl]-2-(2-fluoro-5-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide
• SMILES: COc1ccc(F)c([C@H]2[C@H](NC(=O)C(C)(F)F)CC(=O)N2c2ccc3c(cnn3CC(F)F)c2)c1
• InChI: InChI=1S/C23H21F5N4O3/c1-23(27,28)22(34)30-17-9-20(33)32(21(17)15-8-14(35-2)4-5-16(15)24)13-3-6-18-12(7-13)10-29-31(18)11-19(25)26/h3-8,10,17,19,21H,9,11H2,1-2H3,(H,30,34)/t17-,21+/m1/s1
• InChIKey: WSJFYUTVYCBDOS-UTKZUKDTSA-N
• XLogP: 4.07
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.44
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-[1-(2,2-difluoroethyl)indazol-5-yl]-2-(2-fluoro-5-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide?

The IUPAC name of N-[(2S,3R)-1-[1-(2,2-difluoroethyl)indazol-5-yl]-2-(2-fluoro-5-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide (CID 156632683) is N-[(2S,3R)-1-[1-(2,2-difluoroethyl)indazol-5-yl]-2-(2-fluoro-5-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide.

What is the SMILES notation for N-[(2S,3R)-1-[1-(2,2-difluoroethyl)indazol-5-yl]-2-(2-fluoro-5-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide?

The canonical SMILES for N-[(2S,3R)-1-[1-(2,2-difluoroethyl)indazol-5-yl]-2-(2-fluoro-5-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide is COc1ccc(F)c([C@H]2[C@H](NC(=O)C(C)(F)F)CC(=O)N2c2ccc3c(cnn3CC(F)F)c2)c1.

What is the InChIKey of N-[(2S,3R)-1-[1-(2,2-difluoroethyl)indazol-5-yl]-2-(2-fluoro-5-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide?

The InChIKey is WSJFYUTVYCBDOS-UTKZUKDTSA-N. The full InChI is InChI=1S/C23H21F5N4O3/c1-23(27,28)22(34)30-17-9-20(33)32(21(17)15-8-14(35-2)4-5-16(15)24)13-3-6-18-12(7-13)10-29-31(18)11-19(25)26/h3-8,10,17,19,21H,9,11H2,1-2H3,(H,30,34)/t17-,21+/m1/s1.

What are the key properties of N-[(2S,3R)-1-[1-(2,2-difluoroethyl)indazol-5-yl]-2-(2-fluoro-5-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide?

N-[(2S,3R)-1-[1-(2,2-difluoroethyl)indazol-5-yl]-2-(2-fluoro-5-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide has a molecular weight of 496.44 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-1-[1-(2,2-difluoroethyl)indazol-5-yl]-2-(2-fluoro-5-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide is sourced from PubChem (CID 156632683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156632683 — identifiers, structure, computed properties (public domain)

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