2-[(3Z)-6-fluoro-2-methyl-3-[[4-[(S)-methylsulfinyl]phenyl]methylidene]inden-1-yl]-N-(1-methylpyrazol-4-yl)acetamide

C24H22FN3O2S — CID 97267003

IUPAC2-[(3Z)-6-fluoro-2-methyl-3-[[4-[(S)-methylsulfinyl]phenyl]methylidene]inden-1-yl]-N-(1-methylpyrazol-4-yl)acetamide
SMILESCC1=C(CC(=O)Nc2cnn(C)c2)c2cc(F)ccc2/C1=C\c1ccc([S@](C)=O)cc1
InChIInChI=1S/C24H22FN3O2S/c1-15-21(10-16-4-7-19(8-5-16)31(3)30)20-9-6-17(25)11-23(20)22(15)12-24(29)27-18-13-26-28(2)14-18/h4-11,13-14H,12H2,1-3H3,(H,27,29)/b21-10-/t31-/m0/s1
InChIKeyYMFRMDBTSNRJFK-SEJSTGAISA-N
MW435.52 g/mol
LogP4.65
Rot. Bonds5

About 2-[(3Z)-6-fluoro-2-methyl-3-[[4-[(S)-methylsulfinyl]phenyl]methylidene]inden-1-yl]-N-(1-methylpyrazol-4-yl)acetamide

2-[(3Z)-6-fluoro-2-methyl-3-[[4-[(S)-methylsulfinyl]phenyl]methylidene]inden-1-yl]-N-(1-methylpyrazol-4-yl)acetamide (PubChem CID 97267003) has the molecular formula C24H22FN3O2S and a molecular weight of 435.52 g/mol. Its IUPAC name is 2-[(3Z)-6-fluoro-2-methyl-3-[[4-[(S)-methylsulfinyl]phenyl]methylidene]inden-1-yl]-N-(1-methylpyrazol-4-yl)acetamide.

Molecular Properties

Compound Name2-[(3Z)-6-fluoro-2-methyl-3-[[4-[(S)-methylsulfinyl]phenyl]methylidene]inden-1-yl]-N-(1-methylpyrazol-4-yl)acetamide
PubChem CID97267003
Molecular FormulaC24H22FN3O2S
Molecular Weight435.52 g/mol
Exact Mass435.14
IUPAC Name2-[(3Z)-6-fluoro-2-methyl-3-[[4-[(S)-methylsulfinyl]phenyl]methylidene]inden-1-yl]-N-(1-methylpyrazol-4-yl)acetamide
SMILESCC1=C(CC(=O)Nc2cnn(C)c2)c2cc(F)ccc2/C1=C\c1ccc([S@](C)=O)cc1
InChIInChI=1S/C24H22FN3O2S/c1-15-21(10-16-4-7-19(8-5-16)31(3)30)20-9-6-17(25)11-23(20)22(15)12-24(29)27-18-13-26-28(2)14-18/h4-11,13-14H,12H2,1-3H3,(H,27,29)/b21-10-/t31-/m0/s1
InChIKeyYMFRMDBTSNRJFK-SEJSTGAISA-N
XLogP4.65
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3Z)-6-fluoro-2-methyl-3-[[4-[(S)-methylsulfinyl]phenyl]methylidene]inden-1-yl]-N-(1-methylpyrazol-4-yl)acetamide?
The IUPAC name of 2-[(3Z)-6-fluoro-2-methyl-3-[[4-[(S)-methylsulfinyl]phenyl]methylidene]inden-1-yl]-N-(1-methylpyrazol-4-yl)acetamide (CID 97267003) is 2-[(3Z)-6-fluoro-2-methyl-3-[[4-[(S)-methylsulfinyl]phenyl]methylidene]inden-1-yl]-N-(1-methylpyrazol-4-yl)acetamide.
What is the SMILES notation for 2-[(3Z)-6-fluoro-2-methyl-3-[[4-[(S)-methylsulfinyl]phenyl]methylidene]inden-1-yl]-N-(1-methylpyrazol-4-yl)acetamide?
The canonical SMILES for 2-[(3Z)-6-fluoro-2-methyl-3-[[4-[(S)-methylsulfinyl]phenyl]methylidene]inden-1-yl]-N-(1-methylpyrazol-4-yl)acetamide is CC1=C(CC(=O)Nc2cnn(C)c2)c2cc(F)ccc2/C1=C\c1ccc([S@](C)=O)cc1.
What is the InChIKey of 2-[(3Z)-6-fluoro-2-methyl-3-[[4-[(S)-methylsulfinyl]phenyl]methylidene]inden-1-yl]-N-(1-methylpyrazol-4-yl)acetamide?
The InChIKey is YMFRMDBTSNRJFK-SEJSTGAISA-N. The full InChI is InChI=1S/C24H22FN3O2S/c1-15-21(10-16-4-7-19(8-5-16)31(3)30)20-9-6-17(25)11-23(20)22(15)12-24(29)27-18-13-26-28(2)14-18/h4-11,13-14H,12H2,1-3H3,(H,27,29)/b21-10-/t31-/m0/s1.
What are the key properties of 2-[(3Z)-6-fluoro-2-methyl-3-[[4-[(S)-methylsulfinyl]phenyl]methylidene]inden-1-yl]-N-(1-methylpyrazol-4-yl)acetamide?
2-[(3Z)-6-fluoro-2-methyl-3-[[4-[(S)-methylsulfinyl]phenyl]methylidene]inden-1-yl]-N-(1-methylpyrazol-4-yl)acetamide has a molecular weight of 435.52 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-6-fluoro-2-methyl-3-[[4-[(S)-methylsulfinyl]phenyl]methylidene]inden-1-yl]-N-(1-methylpyrazol-4-yl)acetamide is sourced from PubChem (CID 97267003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).