1-[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-methyl-1,3-thiazol-5-yl]ethanone

C26H23F2N3OS — CID 5078495

IUPAC1-[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-methyl-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1sc(N2N=C3C(=Cc4ccc(F)cc4)CCCC3C2c2ccc(F)cc2)nc1C
InChIInChI=1S/C26H23F2N3OS/c1-15-25(16(2)32)33-26(29-15)31-24(18-8-12-21(28)13-9-18)22-5-3-4-19(23(22)30-31)14-17-6-10-20(27)11-7-17/h6-14,22,24H,3-5H2,1-2H3
InChIKeyXFNWMGBBUYGBNP-UHFFFAOYSA-N
MW463.55 g/mol
LogP6.73
Rot. Bonds4

About 1-[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-methyl-1,3-thiazol-5-yl]ethanone

1-[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-methyl-1,3-thiazol-5-yl]ethanone (PubChem CID 5078495) has the molecular formula C26H23F2N3OS and a molecular weight of 463.55 g/mol. Its IUPAC name is 1-[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-methyl-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-methyl-1,3-thiazol-5-yl]ethanone
PubChem CID5078495
Molecular FormulaC26H23F2N3OS
Molecular Weight463.55 g/mol
Exact Mass463.15
IUPAC Name1-[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-methyl-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1sc(N2N=C3C(=Cc4ccc(F)cc4)CCCC3C2c2ccc(F)cc2)nc1C
InChIInChI=1S/C26H23F2N3OS/c1-15-25(16(2)32)33-26(29-15)31-24(18-8-12-21(28)13-9-18)22-5-3-4-19(23(22)30-31)14-17-6-10-20(27)11-7-17/h6-14,22,24H,3-5H2,1-2H3
InChIKeyXFNWMGBBUYGBNP-UHFFFAOYSA-N
XLogP6.73
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.55
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-methyl-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 1-[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-methyl-1,3-thiazol-5-yl]ethanone (CID 5078495) is 1-[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-methyl-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 1-[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-methyl-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 1-[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-methyl-1,3-thiazol-5-yl]ethanone is CC(=O)c1sc(N2N=C3C(=Cc4ccc(F)cc4)CCCC3C2c2ccc(F)cc2)nc1C.
What is the InChIKey of 1-[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-methyl-1,3-thiazol-5-yl]ethanone?
The InChIKey is XFNWMGBBUYGBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N3OS/c1-15-25(16(2)32)33-26(29-15)31-24(18-8-12-21(28)13-9-18)22-5-3-4-19(23(22)30-31)14-17-6-10-20(27)11-7-17/h6-14,22,24H,3-5H2,1-2H3.
What are the key properties of 1-[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-methyl-1,3-thiazol-5-yl]ethanone?
1-[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-methyl-1,3-thiazol-5-yl]ethanone has a molecular weight of 463.55 g/mol, XLogP of 6.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-methyl-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 5078495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).