(5S)-3-[2-[(3R,3aR,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione

C32H27ClF2N4O3 — CID 99098374

IUPAC(5S)-3-[2-[(3R,3aR,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione
SMILESC[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)N2N=C3/C(=C/c4ccc(F)cc4)CCC[C@@H]3[C@@H]2c2ccc(F)cc2)C1=O
InChIInChI=1S/C32H27ClF2N4O3/c1-32(22-9-11-23(33)12-10-22)30(41)38(31(42)36-32)18-27(40)39-29(20-7-15-25(35)16-8-20)26-4-2-3-21(28(26)37-39)17-19-5-13-24(34)14-6-19/h5-17,26,29H,2-4,18H2,1H3,(H,36,42)/b21-17+/t26-,29-,32-/m0/s1
InChIKeyQQCXFBZJNRBWHW-QRTVZNSWSA-N
MW589.04 g/mol
LogP6.21
Rot. Bonds5

About (5S)-3-[2-[(3R,3aR,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione

(5S)-3-[2-[(3R,3aR,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione (PubChem CID 99098374) has the molecular formula C32H27ClF2N4O3 and a molecular weight of 589.04 g/mol. Its IUPAC name is (5S)-3-[2-[(3R,3aR,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-3-[2-[(3R,3aR,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione
PubChem CID99098374
Molecular FormulaC32H27ClF2N4O3
Molecular Weight589.04 g/mol
Exact Mass588.17
IUPAC Name(5S)-3-[2-[(3R,3aR,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione
SMILESC[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)N2N=C3/C(=C/c4ccc(F)cc4)CCC[C@@H]3[C@@H]2c2ccc(F)cc2)C1=O
InChIInChI=1S/C32H27ClF2N4O3/c1-32(22-9-11-23(33)12-10-22)30(41)38(31(42)36-32)18-27(40)39-29(20-7-15-25(35)16-8-20)26-4-2-3-21(28(26)37-39)17-19-5-13-24(34)14-6-19/h5-17,26,29H,2-4,18H2,1H3,(H,36,42)/b21-17+/t26-,29-,32-/m0/s1
InChIKeyQQCXFBZJNRBWHW-QRTVZNSWSA-N
XLogP6.21
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.04
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-[2-[(3R,3aR,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione?
The IUPAC name of (5S)-3-[2-[(3R,3aR,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione (CID 99098374) is (5S)-3-[2-[(3R,3aR,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for (5S)-3-[2-[(3R,3aR,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione?
The canonical SMILES for (5S)-3-[2-[(3R,3aR,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione is C[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)N2N=C3/C(=C/c4ccc(F)cc4)CCC[C@@H]3[C@@H]2c2ccc(F)cc2)C1=O.
What is the InChIKey of (5S)-3-[2-[(3R,3aR,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione?
The InChIKey is QQCXFBZJNRBWHW-QRTVZNSWSA-N. The full InChI is InChI=1S/C32H27ClF2N4O3/c1-32(22-9-11-23(33)12-10-22)30(41)38(31(42)36-32)18-27(40)39-29(20-7-15-25(35)16-8-20)26-4-2-3-21(28(26)37-39)17-19-5-13-24(34)14-6-19/h5-17,26,29H,2-4,18H2,1H3,(H,36,42)/b21-17+/t26-,29-,32-/m0/s1.
What are the key properties of (5S)-3-[2-[(3R,3aR,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione?
(5S)-3-[2-[(3R,3aR,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione has a molecular weight of 589.04 g/mol, XLogP of 6.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[2-[(3R,3aR,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 99098374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).