2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-2-(1H-imidazol-2-ylmethylamino)-N-(pyridin-3-ylmethyl)acetamide

About 2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-2-(1H-imidazol-2-ylmethylamino)-N-(pyridin-3-ylmethyl)acetamide

2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-2-(1H-imidazol-2-ylmethylamino)-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 121417805) has the molecular formula C31H30FN5O4 and a molecular weight of 555.61 g/mol. Its IUPAC name is 2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-2-(1H-imidazol-2-ylmethylamino)-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name	2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-2-(1H-imidazol-2-ylmethylamino)-N-(pyridin-3-ylmethyl)acetamide
PubChem CID	121417805
Molecular Formula	C31H30FN5O4
Molecular Weight	555.61 g/mol
Exact Mass	555.23
IUPAC Name	2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-2-(1H-imidazol-2-ylmethylamino)-N-(pyridin-3-ylmethyl)acetamide
SMILES	COc1cc(/C=C2/C(C)=C(C(NCc3ncc[nH]3)C(=O)NCc3cccnc3)c3cc(F)ccc32)cc(OC)c1O
InChI	InChI=1S/C31H30FN5O4/c1-18-23(11-20-12-25(40-2)30(38)26(13-20)41-3)22-7-6-21(32)14-24(22)28(18)29(36-17-27-34-9-10-35-27)31(39)37-16-19-5-4-8-33-15-19/h4-15,29,36,38H,16-17H2,1-3H3,(H,34,35)(H,37,39)/b23-11-
InChIKey	FIBXZXXPYUVRMT-KSEXSDGBSA-N
XLogP	4.47
TPSA	121.39 Å²
H-Bond Donors	4
H-Bond Acceptors	7
Rotatable Bonds	10
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.61
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-2-(1H-imidazol-2-ylmethylamino)-N-(pyridin-3-ylmethyl)acetamide?

The IUPAC name of 2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-2-(1H-imidazol-2-ylmethylamino)-N-(pyridin-3-ylmethyl)acetamide (CID 121417805) is 2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-2-(1H-imidazol-2-ylmethylamino)-N-(pyridin-3-ylmethyl)acetamide.

What is the SMILES notation for 2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-2-(1H-imidazol-2-ylmethylamino)-N-(pyridin-3-ylmethyl)acetamide?

The canonical SMILES for 2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-2-(1H-imidazol-2-ylmethylamino)-N-(pyridin-3-ylmethyl)acetamide is COc1cc(/C=C2/C(C)=C(C(NCc3ncc[nH]3)C(=O)NCc3cccnc3)c3cc(F)ccc32)cc(OC)c1O.

What is the InChIKey of 2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-2-(1H-imidazol-2-ylmethylamino)-N-(pyridin-3-ylmethyl)acetamide?

The InChIKey is FIBXZXXPYUVRMT-KSEXSDGBSA-N. The full InChI is InChI=1S/C31H30FN5O4/c1-18-23(11-20-12-25(40-2)30(38)26(13-20)41-3)22-7-6-21(32)14-24(22)28(18)29(36-17-27-34-9-10-35-27)31(39)37-16-19-5-4-8-33-15-19/h4-15,29,36,38H,16-17H2,1-3H3,(H,34,35)(H,37,39)/b23-11-.

What are the key properties of 2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-2-(1H-imidazol-2-ylmethylamino)-N-(pyridin-3-ylmethyl)acetamide?

2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-2-(1H-imidazol-2-ylmethylamino)-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 555.61 g/mol, XLogP of 4.47, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-2-(1H-imidazol-2-ylmethylamino)-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 121417805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).