N-[[3-chloro-4-(2,6-dioxopiperidin-3-yl)-5-fluorophenyl]methyl]-2-(5-methoxypyrazin-2-yl)-2-methylpropanamide

C21H22ClFN4O4 — CID 176846807

IUPACN-[[3-chloro-4-(2,6-dioxopiperidin-3-yl)-5-fluorophenyl]methyl]-2-(5-methoxypyrazin-2-yl)-2-methylpropanamide
SMILESCOc1cnc(C(C)(C)C(=O)NCc2cc(F)c(C3CCC(=O)NC3=O)c(Cl)c2)cn1
InChIInChI=1S/C21H22ClFN4O4/c1-21(2,15-9-25-17(31-3)10-24-15)20(30)26-8-11-6-13(22)18(14(23)7-11)12-4-5-16(28)27-19(12)29/h6-7,9-10,12H,4-5,8H2,1-3H3,(H,26,30)(H,27,28,29)
InChIKeyQPCDIABQVNRKFZ-UHFFFAOYSA-N
MW448.88 g/mol
LogP2.39
Rot. Bonds6

About N-[[3-chloro-4-(2,6-dioxopiperidin-3-yl)-5-fluorophenyl]methyl]-2-(5-methoxypyrazin-2-yl)-2-methylpropanamide

N-[[3-chloro-4-(2,6-dioxopiperidin-3-yl)-5-fluorophenyl]methyl]-2-(5-methoxypyrazin-2-yl)-2-methylpropanamide (PubChem CID 176846807) has the molecular formula C21H22ClFN4O4 and a molecular weight of 448.88 g/mol. Its IUPAC name is N-[[3-chloro-4-(2,6-dioxopiperidin-3-yl)-5-fluorophenyl]methyl]-2-(5-methoxypyrazin-2-yl)-2-methylpropanamide.

Molecular Properties

Compound NameN-[[3-chloro-4-(2,6-dioxopiperidin-3-yl)-5-fluorophenyl]methyl]-2-(5-methoxypyrazin-2-yl)-2-methylpropanamide
PubChem CID176846807
Molecular FormulaC21H22ClFN4O4
Molecular Weight448.88 g/mol
Exact Mass448.13
IUPAC NameN-[[3-chloro-4-(2,6-dioxopiperidin-3-yl)-5-fluorophenyl]methyl]-2-(5-methoxypyrazin-2-yl)-2-methylpropanamide
SMILESCOc1cnc(C(C)(C)C(=O)NCc2cc(F)c(C3CCC(=O)NC3=O)c(Cl)c2)cn1
InChIInChI=1S/C21H22ClFN4O4/c1-21(2,15-9-25-17(31-3)10-24-15)20(30)26-8-11-6-13(22)18(14(23)7-11)12-4-5-16(28)27-19(12)29/h6-7,9-10,12H,4-5,8H2,1-3H3,(H,26,30)(H,27,28,29)
InChIKeyQPCDIABQVNRKFZ-UHFFFAOYSA-N
XLogP2.39
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.88
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-(2,6-dioxopiperidin-3-yl)-5-fluorophenyl]methyl]-2-(5-methoxypyrazin-2-yl)-2-methylpropanamide?
The IUPAC name of N-[[3-chloro-4-(2,6-dioxopiperidin-3-yl)-5-fluorophenyl]methyl]-2-(5-methoxypyrazin-2-yl)-2-methylpropanamide (CID 176846807) is N-[[3-chloro-4-(2,6-dioxopiperidin-3-yl)-5-fluorophenyl]methyl]-2-(5-methoxypyrazin-2-yl)-2-methylpropanamide.
What is the SMILES notation for N-[[3-chloro-4-(2,6-dioxopiperidin-3-yl)-5-fluorophenyl]methyl]-2-(5-methoxypyrazin-2-yl)-2-methylpropanamide?
The canonical SMILES for N-[[3-chloro-4-(2,6-dioxopiperidin-3-yl)-5-fluorophenyl]methyl]-2-(5-methoxypyrazin-2-yl)-2-methylpropanamide is COc1cnc(C(C)(C)C(=O)NCc2cc(F)c(C3CCC(=O)NC3=O)c(Cl)c2)cn1.
What is the InChIKey of N-[[3-chloro-4-(2,6-dioxopiperidin-3-yl)-5-fluorophenyl]methyl]-2-(5-methoxypyrazin-2-yl)-2-methylpropanamide?
The InChIKey is QPCDIABQVNRKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4O4/c1-21(2,15-9-25-17(31-3)10-24-15)20(30)26-8-11-6-13(22)18(14(23)7-11)12-4-5-16(28)27-19(12)29/h6-7,9-10,12H,4-5,8H2,1-3H3,(H,26,30)(H,27,28,29).
What are the key properties of N-[[3-chloro-4-(2,6-dioxopiperidin-3-yl)-5-fluorophenyl]methyl]-2-(5-methoxypyrazin-2-yl)-2-methylpropanamide?
N-[[3-chloro-4-(2,6-dioxopiperidin-3-yl)-5-fluorophenyl]methyl]-2-(5-methoxypyrazin-2-yl)-2-methylpropanamide has a molecular weight of 448.88 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-(2,6-dioxopiperidin-3-yl)-5-fluorophenyl]methyl]-2-(5-methoxypyrazin-2-yl)-2-methylpropanamide is sourced from PubChem (CID 176846807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).