(3R)-3-[3-(3,5-difluorophenyl)propanoyl]-3-hydroxy-1-(1H-indazol-5-yl)pyrrolidin-2-one

C20H17F2N3O3 — CID 160811561

IUPAC(3R)-3-[3-(3,5-difluorophenyl)propanoyl]-3-hydroxy-1-(1H-indazol-5-yl)pyrrolidin-2-one
SMILESO=C(CCc1cc(F)cc(F)c1)[C@]1(O)CCN(c2ccc3[nH]ncc3c2)C1=O
InChIInChI=1S/C20H17F2N3O3/c21-14-7-12(8-15(22)10-14)1-4-18(26)20(28)5-6-25(19(20)27)16-2-3-17-13(9-16)11-23-24-17/h2-3,7-11,28H,1,4-6H2,(H,23,24)/t20-/m1/s1
InChIKeyKZSNDXKBRAVBMV-HXUWFJFHSA-N
MW385.37 g/mol
LogP2.51
Rot. Bonds5

About (3R)-3-[3-(3,5-difluorophenyl)propanoyl]-3-hydroxy-1-(1H-indazol-5-yl)pyrrolidin-2-one

(3R)-3-[3-(3,5-difluorophenyl)propanoyl]-3-hydroxy-1-(1H-indazol-5-yl)pyrrolidin-2-one (PubChem CID 160811561) has the molecular formula C20H17F2N3O3 and a molecular weight of 385.37 g/mol. Its IUPAC name is (3R)-3-[3-(3,5-difluorophenyl)propanoyl]-3-hydroxy-1-(1H-indazol-5-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-[3-(3,5-difluorophenyl)propanoyl]-3-hydroxy-1-(1H-indazol-5-yl)pyrrolidin-2-one
PubChem CID160811561
Molecular FormulaC20H17F2N3O3
Molecular Weight385.37 g/mol
Exact Mass385.12
IUPAC Name(3R)-3-[3-(3,5-difluorophenyl)propanoyl]-3-hydroxy-1-(1H-indazol-5-yl)pyrrolidin-2-one
SMILESO=C(CCc1cc(F)cc(F)c1)[C@]1(O)CCN(c2ccc3[nH]ncc3c2)C1=O
InChIInChI=1S/C20H17F2N3O3/c21-14-7-12(8-15(22)10-14)1-4-18(26)20(28)5-6-25(19(20)27)16-2-3-17-13(9-16)11-23-24-17/h2-3,7-11,28H,1,4-6H2,(H,23,24)/t20-/m1/s1
InChIKeyKZSNDXKBRAVBMV-HXUWFJFHSA-N
XLogP2.51
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-(3,5-difluorophenyl)propanoyl]-3-hydroxy-1-(1H-indazol-5-yl)pyrrolidin-2-one?
The IUPAC name of (3R)-3-[3-(3,5-difluorophenyl)propanoyl]-3-hydroxy-1-(1H-indazol-5-yl)pyrrolidin-2-one (CID 160811561) is (3R)-3-[3-(3,5-difluorophenyl)propanoyl]-3-hydroxy-1-(1H-indazol-5-yl)pyrrolidin-2-one.
What is the SMILES notation for (3R)-3-[3-(3,5-difluorophenyl)propanoyl]-3-hydroxy-1-(1H-indazol-5-yl)pyrrolidin-2-one?
The canonical SMILES for (3R)-3-[3-(3,5-difluorophenyl)propanoyl]-3-hydroxy-1-(1H-indazol-5-yl)pyrrolidin-2-one is O=C(CCc1cc(F)cc(F)c1)[C@]1(O)CCN(c2ccc3[nH]ncc3c2)C1=O.
What is the InChIKey of (3R)-3-[3-(3,5-difluorophenyl)propanoyl]-3-hydroxy-1-(1H-indazol-5-yl)pyrrolidin-2-one?
The InChIKey is KZSNDXKBRAVBMV-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H17F2N3O3/c21-14-7-12(8-15(22)10-14)1-4-18(26)20(28)5-6-25(19(20)27)16-2-3-17-13(9-16)11-23-24-17/h2-3,7-11,28H,1,4-6H2,(H,23,24)/t20-/m1/s1.
What are the key properties of (3R)-3-[3-(3,5-difluorophenyl)propanoyl]-3-hydroxy-1-(1H-indazol-5-yl)pyrrolidin-2-one?
(3R)-3-[3-(3,5-difluorophenyl)propanoyl]-3-hydroxy-1-(1H-indazol-5-yl)pyrrolidin-2-one has a molecular weight of 385.37 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-(3,5-difluorophenyl)propanoyl]-3-hydroxy-1-(1H-indazol-5-yl)pyrrolidin-2-one is sourced from PubChem (CID 160811561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).