[(3R,3aS)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(furan-2-yl)methanone

C25H20F2N2O2 — CID 7279232

IUPAC[(3R,3aS)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)N1N=C2C(=Cc3ccc(F)cc3)CCC[C@H]2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C25H20F2N2O2/c26-19-10-6-16(7-11-19)15-18-3-1-4-21-23(18)28-29(25(30)22-5-2-14-31-22)24(21)17-8-12-20(27)13-9-17/h2,5-15,21,24H,1,3-4H2/t21-,24+/m1/s1
InChIKeySBJLBYZBOIPTTD-QPPBQGQZSA-N
MW418.44 g/mol
LogP5.99
Rot. Bonds3

About [(3R,3aS)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(furan-2-yl)methanone

[(3R,3aS)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(furan-2-yl)methanone (PubChem CID 7279232) has the molecular formula C25H20F2N2O2 and a molecular weight of 418.44 g/mol. Its IUPAC name is [(3R,3aS)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[(3R,3aS)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(furan-2-yl)methanone
PubChem CID7279232
Molecular FormulaC25H20F2N2O2
Molecular Weight418.44 g/mol
Exact Mass418.15
IUPAC Name[(3R,3aS)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)N1N=C2C(=Cc3ccc(F)cc3)CCC[C@H]2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C25H20F2N2O2/c26-19-10-6-16(7-11-19)15-18-3-1-4-21-23(18)28-29(25(30)22-5-2-14-31-22)24(21)17-8-12-20(27)13-9-17/h2,5-15,21,24H,1,3-4H2/t21-,24+/m1/s1
InChIKeySBJLBYZBOIPTTD-QPPBQGQZSA-N
XLogP5.99
TPSA45.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.44
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S,3aS,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(furan-2-yl)methanone
CID 26857241
[(3R,3aR,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(furan-2-yl)methanone
CID 26857242
[(3R,3aR,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(furan-2-yl)methanone
CID 6974447
[(3S,3aR,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-2-ylmethanone
CID 51439960
[(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-4-ylmethanone
CID 6012243
[(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-fluorophenyl)methanone
CID 6010481
4-[(3R,3aR,7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-oxobutanoic acid
CID 92885420
4-[(7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-oxobutanoic acid
CID 6377277
[3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-fluorophenyl)methanone
CID 4249205
[(3R,3aS,7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methoxyphenyl)methanone
CID 35215947
(3S,3aR,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide
CID 7640479
(3S,3aR,7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide
CID 51416205

Frequently Asked Questions

What is the IUPAC name of [(3R,3aS)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(furan-2-yl)methanone?
The IUPAC name of [(3R,3aS)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(furan-2-yl)methanone (CID 7279232) is [(3R,3aS)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [(3R,3aS)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(furan-2-yl)methanone?
The canonical SMILES for [(3R,3aS)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(furan-2-yl)methanone is O=C(c1ccco1)N1N=C2C(=Cc3ccc(F)cc3)CCC[C@H]2[C@@H]1c1ccc(F)cc1.
What is the InChIKey of [(3R,3aS)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(furan-2-yl)methanone?
The InChIKey is SBJLBYZBOIPTTD-QPPBQGQZSA-N. The full InChI is InChI=1S/C25H20F2N2O2/c26-19-10-6-16(7-11-19)15-18-3-1-4-21-23(18)28-29(25(30)22-5-2-14-31-22)24(21)17-8-12-20(27)13-9-17/h2,5-15,21,24H,1,3-4H2/t21-,24+/m1/s1.
What are the key properties of [(3R,3aS)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(furan-2-yl)methanone?
[(3R,3aS)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(furan-2-yl)methanone has a molecular weight of 418.44 g/mol, XLogP of 5.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 7279232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).