[(3S,3aR,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-2-ylmethanone

C26H21F2N3O — CID 51439960

IUPAC[(3S,3aR,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)N1N=C2/C(=C/c3ccc(F)cc3)CCC[C@@H]2[C@H]1c1ccc(F)cc1
InChIInChI=1S/C26H21F2N3O/c27-20-11-7-17(8-12-20)16-19-4-3-5-22-24(19)30-31(26(32)23-6-1-2-15-29-23)25(22)18-9-13-21(28)14-10-18/h1-2,6-16,22,25H,3-5H2/b19-16+/t22-,25+/m0/s1
InChIKeyITAUVHRNEHROPH-ZFUNDUTOSA-N
MW429.47 g/mol
LogP5.80
Rot. Bonds3

About [(3S,3aR,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-2-ylmethanone

[(3S,3aR,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-2-ylmethanone (PubChem CID 51439960) has the molecular formula C26H21F2N3O and a molecular weight of 429.47 g/mol. Its IUPAC name is [(3S,3aR,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[(3S,3aR,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-2-ylmethanone
PubChem CID51439960
Molecular FormulaC26H21F2N3O
Molecular Weight429.47 g/mol
Exact Mass429.17
IUPAC Name[(3S,3aR,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)N1N=C2/C(=C/c3ccc(F)cc3)CCC[C@@H]2[C@H]1c1ccc(F)cc1
InChIInChI=1S/C26H21F2N3O/c27-20-11-7-17(8-12-20)16-19-4-3-5-22-24(19)30-31(26(32)23-6-1-2-15-29-23)25(22)18-9-13-21(28)14-10-18/h1-2,6-16,22,25H,3-5H2/b19-16+/t22-,25+/m0/s1
InChIKeyITAUVHRNEHROPH-ZFUNDUTOSA-N
XLogP5.80
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.47
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(3S,3aR,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-2-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-2-ylmethanone?
The IUPAC name of [(3S,3aR,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-2-ylmethanone (CID 51439960) is [(3S,3aR,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [(3S,3aR,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [(3S,3aR,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-2-ylmethanone is O=C(c1ccccn1)N1N=C2/C(=C/c3ccc(F)cc3)CCC[C@@H]2[C@H]1c1ccc(F)cc1.
What is the InChIKey of [(3S,3aR,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-2-ylmethanone?
The InChIKey is ITAUVHRNEHROPH-ZFUNDUTOSA-N. The full InChI is InChI=1S/C26H21F2N3O/c27-20-11-7-17(8-12-20)16-19-4-3-5-22-24(19)30-31(26(32)23-6-1-2-15-29-23)25(22)18-9-13-21(28)14-10-18/h1-2,6-16,22,25H,3-5H2/b19-16+/t22-,25+/m0/s1.
What are the key properties of [(3S,3aR,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-2-ylmethanone?
[(3S,3aR,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-2-ylmethanone has a molecular weight of 429.47 g/mol, XLogP of 5.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 51439960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).