4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-N-[(5-methylpyrazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide

C23H26ClFN4O4 — CID 138692317

IUPAC4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-N-[(5-methylpyrazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide
SMILESCc1cnc(CNC(=O)C23CCC(NC(=O)COc4ccc(Cl)c(F)c4)(CC2)CC3O)cn1
InChIInChI=1S/C23H26ClFN4O4/c1-14-10-27-15(11-26-14)12-28-21(32)23-6-4-22(5-7-23,9-19(23)30)29-20(31)13-33-16-2-3-17(24)18(25)8-16/h2-3,8,10-11,19,30H,4-7,9,12-13H2,1H3,(H,28,32)(H,29,31)
InChIKeyPPZMARAMEXPKGV-UHFFFAOYSA-N
MW476.94 g/mol
LogP2.45
Rot. Bonds7

About 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-N-[(5-methylpyrazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide

4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-N-[(5-methylpyrazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide (PubChem CID 138692317) has the molecular formula C23H26ClFN4O4 and a molecular weight of 476.94 g/mol. Its IUPAC name is 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-N-[(5-methylpyrazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide.

Molecular Properties

Compound Name4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-N-[(5-methylpyrazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide
PubChem CID138692317
Molecular FormulaC23H26ClFN4O4
Molecular Weight476.94 g/mol
Exact Mass476.16
IUPAC Name4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-N-[(5-methylpyrazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide
SMILESCc1cnc(CNC(=O)C23CCC(NC(=O)COc4ccc(Cl)c(F)c4)(CC2)CC3O)cn1
InChIInChI=1S/C23H26ClFN4O4/c1-14-10-27-15(11-26-14)12-28-21(32)23-6-4-22(5-7-23,9-19(23)30)29-20(31)13-33-16-2-3-17(24)18(25)8-16/h2-3,8,10-11,19,30H,4-7,9,12-13H2,1H3,(H,28,32)(H,29,31)
InChIKeyPPZMARAMEXPKGV-UHFFFAOYSA-N
XLogP2.45
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.94
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-N-[(5-methylpyrazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide?
The IUPAC name of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-N-[(5-methylpyrazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide (CID 138692317) is 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-N-[(5-methylpyrazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide.
What is the SMILES notation for 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-N-[(5-methylpyrazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide?
The canonical SMILES for 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-N-[(5-methylpyrazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide is Cc1cnc(CNC(=O)C23CCC(NC(=O)COc4ccc(Cl)c(F)c4)(CC2)CC3O)cn1.
What is the InChIKey of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-N-[(5-methylpyrazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide?
The InChIKey is PPZMARAMEXPKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN4O4/c1-14-10-27-15(11-26-14)12-28-21(32)23-6-4-22(5-7-23,9-19(23)30)29-20(31)13-33-16-2-3-17(24)18(25)8-16/h2-3,8,10-11,19,30H,4-7,9,12-13H2,1H3,(H,28,32)(H,29,31).
What are the key properties of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-N-[(5-methylpyrazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide?
4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-N-[(5-methylpyrazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide has a molecular weight of 476.94 g/mol, XLogP of 2.45, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-N-[(5-methylpyrazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide is sourced from PubChem (CID 138692317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).