[(3S)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-(2-phenylquinolin-4-yl)methanone

C36H27F2N3O — CID 7040673

IUPAC[(3S)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-(2-phenylquinolin-4-yl)methanone
SMILESO=C(c1cc(-c2ccccc2)nc2ccccc12)N1NC2=C(CCCC2=Cc2ccc(F)cc2)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C36H27F2N3O/c37-27-17-13-23(14-18-27)21-26-9-6-11-30-34(26)40-41(35(30)25-15-19-28(38)20-16-25)36(42)31-22-33(24-7-2-1-3-8-24)39-32-12-5-4-10-29(31)32/h1-5,7-8,10,12-22,35,40H,6,9,11H2/t35-/m0/s1
InChIKeyWVFPYHUNKGMTTB-DHUJRADRSA-N
MW555.63 g/mol
LogP8.40
Rot. Bonds4

About [(3S)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-(2-phenylquinolin-4-yl)methanone

[(3S)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-(2-phenylquinolin-4-yl)methanone (PubChem CID 7040673) has the molecular formula C36H27F2N3O and a molecular weight of 555.63 g/mol. Its IUPAC name is [(3S)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-(2-phenylquinolin-4-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-(2-phenylquinolin-4-yl)methanone
PubChem CID7040673
Molecular FormulaC36H27F2N3O
Molecular Weight555.63 g/mol
Exact Mass555.21
IUPAC Name[(3S)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-(2-phenylquinolin-4-yl)methanone
SMILESO=C(c1cc(-c2ccccc2)nc2ccccc12)N1NC2=C(CCCC2=Cc2ccc(F)cc2)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C36H27F2N3O/c37-27-17-13-23(14-18-27)21-26-9-6-11-30-34(26)40-41(35(30)25-15-19-28(38)20-16-25)36(42)31-22-33(24-7-2-1-3-8-24)39-32-12-5-4-10-29(31)32/h1-5,7-8,10,12-22,35,40H,6,9,11H2/t35-/m0/s1
InChIKeyWVFPYHUNKGMTTB-DHUJRADRSA-N
XLogP8.40
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.63
LogP ≤ 58.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-(2-phenylquinolin-4-yl)methanone?
The IUPAC name of [(3S)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-(2-phenylquinolin-4-yl)methanone (CID 7040673) is [(3S)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-(2-phenylquinolin-4-yl)methanone.
What is the SMILES notation for [(3S)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-(2-phenylquinolin-4-yl)methanone?
The canonical SMILES for [(3S)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-(2-phenylquinolin-4-yl)methanone is O=C(c1cc(-c2ccccc2)nc2ccccc12)N1NC2=C(CCCC2=Cc2ccc(F)cc2)[C@@H]1c1ccc(F)cc1.
What is the InChIKey of [(3S)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-(2-phenylquinolin-4-yl)methanone?
The InChIKey is WVFPYHUNKGMTTB-DHUJRADRSA-N. The full InChI is InChI=1S/C36H27F2N3O/c37-27-17-13-23(14-18-27)21-26-9-6-11-30-34(26)40-41(35(30)25-15-19-28(38)20-16-25)36(42)31-22-33(24-7-2-1-3-8-24)39-32-12-5-4-10-29(31)32/h1-5,7-8,10,12-22,35,40H,6,9,11H2/t35-/m0/s1.
What are the key properties of [(3S)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-(2-phenylquinolin-4-yl)methanone?
[(3S)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-(2-phenylquinolin-4-yl)methanone has a molecular weight of 555.63 g/mol, XLogP of 8.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-(2-phenylquinolin-4-yl)methanone is sourced from PubChem (CID 7040673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).