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-[(1-methylpyrazol-4-yl)methyl]acetamide

C21H21ClFN5OS — CID 139293439

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-[(1-methylpyrazol-4-yl)methyl]acetamide
SMILESCn1cc(CNC(=O)Cc2c3n(c(=S)n2C)C[C@@]2(c4cc(Cl)ccc4F)C[C@@H]32)cn1
InChIInChI=1S/C21H21ClFN5OS/c1-26-10-12(9-25-26)8-24-18(29)6-17-19-15-7-21(15,11-28(19)20(30)27(17)2)14-5-13(22)3-4-16(14)23/h3-5,9-10,15H,6-8,11H2,1-2H3,(H,24,29)/t15-,21+/m0/s1
InChIKeyNOHXLDGXHPYGDP-YCRPNKLZSA-N
MW445.95 g/mol
LogP3.38
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-[(1-methylpyrazol-4-yl)methyl]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-[(1-methylpyrazol-4-yl)methyl]acetamide (PubChem CID 139293439) has the molecular formula C21H21ClFN5OS and a molecular weight of 445.95 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-[(1-methylpyrazol-4-yl)methyl]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-[(1-methylpyrazol-4-yl)methyl]acetamide
PubChem CID139293439
Molecular FormulaC21H21ClFN5OS
Molecular Weight445.95 g/mol
Exact Mass445.11
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-[(1-methylpyrazol-4-yl)methyl]acetamide
SMILESCn1cc(CNC(=O)Cc2c3n(c(=S)n2C)C[C@@]2(c4cc(Cl)ccc4F)C[C@@H]32)cn1
InChIInChI=1S/C21H21ClFN5OS/c1-26-10-12(9-25-26)8-24-18(29)6-17-19-15-7-21(15,11-28(19)20(30)27(17)2)14-5-13(22)3-4-16(14)23/h3-5,9-10,15H,6-8,11H2,1-2H3,(H,24,29)/t15-,21+/m0/s1
InChIKeyNOHXLDGXHPYGDP-YCRPNKLZSA-N
XLogP3.38
TPSA56.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.95
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-[(1-methylpyrazol-4-yl)methyl]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-[(1-methylpyrazol-4-yl)methyl]acetamide (CID 139293439) 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-[(1-methylpyrazol-4-yl)methyl]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-[(1-methylpyrazol-4-yl)methyl]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-[(1-methylpyrazol-4-yl)methyl]acetamide is Cn1cc(CNC(=O)Cc2c3n(c(=S)n2C)C[C@@]2(c4cc(Cl)ccc4F)C[C@@H]32)cn1.
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-[(1-methylpyrazol-4-yl)methyl]acetamide?
The InChIKey is NOHXLDGXHPYGDP-YCRPNKLZSA-N. The full InChI is InChI=1S/C21H21ClFN5OS/c1-26-10-12(9-25-26)8-24-18(29)6-17-19-15-7-21(15,11-28(19)20(30)27(17)2)14-5-13(22)3-4-16(14)23/h3-5,9-10,15H,6-8,11H2,1-2H3,(H,24,29)/t15-,21+/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-[(1-methylpyrazol-4-yl)methyl]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-[(1-methylpyrazol-4-yl)methyl]acetamide has a molecular weight of 445.95 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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-[(1-methylpyrazol-4-yl)methyl]acetamide is sourced from PubChem (CID 139293439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).