2-[(2R,4S)-4-(5-chloro-2-fluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-(pyridin-2-ylmethyl)acetamide

C22H20ClFN4OS — CID 138682043

IUPAC2-[(2R,4S)-4-(5-chloro-2-fluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-(pyridin-2-ylmethyl)acetamide
SMILESCn1c(CC(=O)NCc2ccccn2)c2n(c1=S)C[C@@]1(c3cc(Cl)ccc3F)C[C@@H]21
InChIInChI=1S/C22H20ClFN4OS/c1-27-18(9-19(29)26-11-14-4-2-3-7-25-14)20-16-10-22(16,12-28(20)21(27)30)15-8-13(23)5-6-17(15)24/h2-8,16H,9-12H2,1H3,(H,26,29)/t16-,22+/m0/s1
InChIKeyWZDIYCIFPKAUSS-KSFYIVLOSA-N
MW442.95 g/mol
LogP4.04
Rot. Bonds5

About 2-[(2R,4S)-4-(5-chloro-2-fluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-(pyridin-2-ylmethyl)acetamide

2-[(2R,4S)-4-(5-chloro-2-fluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 138682043) has the molecular formula C22H20ClFN4OS and a molecular weight of 442.95 g/mol. Its IUPAC name is 2-[(2R,4S)-4-(5-chloro-2-fluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(2R,4S)-4-(5-chloro-2-fluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-(pyridin-2-ylmethyl)acetamide
PubChem CID138682043
Molecular FormulaC22H20ClFN4OS
Molecular Weight442.95 g/mol
Exact Mass442.10
IUPAC Name2-[(2R,4S)-4-(5-chloro-2-fluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-(pyridin-2-ylmethyl)acetamide
SMILESCn1c(CC(=O)NCc2ccccn2)c2n(c1=S)C[C@@]1(c3cc(Cl)ccc3F)C[C@@H]21
InChIInChI=1S/C22H20ClFN4OS/c1-27-18(9-19(29)26-11-14-4-2-3-7-25-14)20-16-10-22(16,12-28(20)21(27)30)15-8-13(23)5-6-17(15)24/h2-8,16H,9-12H2,1H3,(H,26,29)/t16-,22+/m0/s1
InChIKeyWZDIYCIFPKAUSS-KSFYIVLOSA-N
XLogP4.04
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.95
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(2R,4S)-4-(5-chloro-2-fluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-(pyridin-2-ylmethyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4S)-4-(5-chloro-2-fluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-1-piperidin-1-ylethanone
CID 139293461
2-[(2R,4S)-4-(5-chloro-2-fluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-methyl-N-(oxetan-3-yl)acetamide
CID 138682691
2-(4-chloro-2-methylphenyl)-N-(pyridin-2-ylmethyl)acetamide
CID 67968189
2-[(2R,4S)-4-(5-bromo-2-fluorophenyl)-7-sulfanylidene-8-(trideuteriomethyl)-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-[(3S)-oxolan-3-yl]acetamide
CID 161022453
2-(1-methylpyrrolidin-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 110851953
5-chloro-2-fluoro-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 110759353
1-[(4-chloro-2-fluorophenyl)methyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 100684761
2-(2,4-dichloroanilino)-N-(pyridin-2-ylmethyl)acetamide
CID 108999324
N'-(2,5-dichlorophenyl)-N-(pyridin-2-ylmethyl)propanediamide
CID 108947580
2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 30850480
2-ethylsulfanyl-N-(pyridin-2-ylmethyl)acetamide
CID 19005858
2-(N-acetyl-3,4-difluoroanilino)-N-(pyridin-2-ylmethyl)acetamide
CID 113181594

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4S)-4-(5-chloro-2-fluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-(pyridin-2-ylmethyl)acetamide?
The IUPAC name of 2-[(2R,4S)-4-(5-chloro-2-fluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-(pyridin-2-ylmethyl)acetamide (CID 138682043) is 2-[(2R,4S)-4-(5-chloro-2-fluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-(pyridin-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(2R,4S)-4-(5-chloro-2-fluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-(pyridin-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(2R,4S)-4-(5-chloro-2-fluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-(pyridin-2-ylmethyl)acetamide is Cn1c(CC(=O)NCc2ccccn2)c2n(c1=S)C[C@@]1(c3cc(Cl)ccc3F)C[C@@H]21.
What is the InChIKey of 2-[(2R,4S)-4-(5-chloro-2-fluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-(pyridin-2-ylmethyl)acetamide?
The InChIKey is WZDIYCIFPKAUSS-KSFYIVLOSA-N. The full InChI is InChI=1S/C22H20ClFN4OS/c1-27-18(9-19(29)26-11-14-4-2-3-7-25-14)20-16-10-22(16,12-28(20)21(27)30)15-8-13(23)5-6-17(15)24/h2-8,16H,9-12H2,1H3,(H,26,29)/t16-,22+/m0/s1.
What are the key properties of 2-[(2R,4S)-4-(5-chloro-2-fluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-(pyridin-2-ylmethyl)acetamide?
2-[(2R,4S)-4-(5-chloro-2-fluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 442.95 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4S)-4-(5-chloro-2-fluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 138682043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).