(4S,5R)-4-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]pyrrolidin-2-one

C25H21FN4O3 — CID 138725129

IUPAC(4S,5R)-4-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]pyrrolidin-2-one
SMILESN[C@H]1CC(=O)N(c2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@@H]1c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H21FN4O3/c26-17-2-4-18(5-3-17)30-21-7-6-19(11-16(21)14-28-30)29-24(31)13-20(27)25(29)15-1-8-22-23(12-15)33-10-9-32-22/h1-8,11-12,14,20,25H,9-10,13,27H2/t20-,25+/m0/s1
InChIKeyYXJJZRYSDFINCV-NBGIEHNGSA-N
MW444.47 g/mol
LogP3.74
Rot. Bonds3

About (4S,5R)-4-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]pyrrolidin-2-one

(4S,5R)-4-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]pyrrolidin-2-one (PubChem CID 138725129) has the molecular formula C25H21FN4O3 and a molecular weight of 444.47 g/mol. Its IUPAC name is (4S,5R)-4-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-4-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]pyrrolidin-2-one
PubChem CID138725129
Molecular FormulaC25H21FN4O3
Molecular Weight444.47 g/mol
Exact Mass444.16
IUPAC Name(4S,5R)-4-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]pyrrolidin-2-one
SMILESN[C@H]1CC(=O)N(c2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@@H]1c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H21FN4O3/c26-17-2-4-18(5-3-17)30-21-7-6-19(11-16(21)14-28-30)29-24(31)13-20(27)25(29)15-1-8-22-23(12-15)33-10-9-32-22/h1-8,11-12,14,20,25H,9-10,13,27H2/t20-,25+/m0/s1
InChIKeyYXJJZRYSDFINCV-NBGIEHNGSA-N
XLogP3.74
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]pyrrolidin-2-one?
The IUPAC name of (4S,5R)-4-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]pyrrolidin-2-one (CID 138725129) is (4S,5R)-4-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]pyrrolidin-2-one.
What is the SMILES notation for (4S,5R)-4-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]pyrrolidin-2-one?
The canonical SMILES for (4S,5R)-4-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]pyrrolidin-2-one is N[C@H]1CC(=O)N(c2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@@H]1c1ccc2c(c1)OCCO2.
What is the InChIKey of (4S,5R)-4-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]pyrrolidin-2-one?
The InChIKey is YXJJZRYSDFINCV-NBGIEHNGSA-N. The full InChI is InChI=1S/C25H21FN4O3/c26-17-2-4-18(5-3-17)30-21-7-6-19(11-16(21)14-28-30)29-24(31)13-20(27)25(29)15-1-8-22-23(12-15)33-10-9-32-22/h1-8,11-12,14,20,25H,9-10,13,27H2/t20-,25+/m0/s1.
What are the key properties of (4S,5R)-4-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]pyrrolidin-2-one?
(4S,5R)-4-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]pyrrolidin-2-one has a molecular weight of 444.47 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]pyrrolidin-2-one is sourced from PubChem (CID 138725129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).