N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-3-methoxypyrazine-2-carboxamide

C22H24ClFN4O5 — CID 155123579

IUPACN-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-3-methoxypyrazine-2-carboxamide
SMILESCOc1nccnc1C(=O)NC12CCC(NC(=O)COc3ccc(Cl)c(F)c3)(CC1)[C@@H](O)C2
InChIInChI=1S/C22H24ClFN4O5/c1-32-20-18(25-8-9-26-20)19(31)28-21-4-6-22(7-5-21,16(29)11-21)27-17(30)12-33-13-2-3-14(23)15(24)10-13/h2-3,8-10,16,29H,4-7,11-12H2,1H3,(H,27,30)(H,28,31)/t16-,21?,22?/m0/s1
InChIKeyXFDFREUVKBXMCY-XDGVHFHYSA-N
MW478.91 g/mol
LogP2.02
Rot. Bonds7

About N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-3-methoxypyrazine-2-carboxamide

N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-3-methoxypyrazine-2-carboxamide (PubChem CID 155123579) has the molecular formula C22H24ClFN4O5 and a molecular weight of 478.91 g/mol. Its IUPAC name is N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-3-methoxypyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-3-methoxypyrazine-2-carboxamide
PubChem CID155123579
Molecular FormulaC22H24ClFN4O5
Molecular Weight478.91 g/mol
Exact Mass478.14
IUPAC NameN-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-3-methoxypyrazine-2-carboxamide
SMILESCOc1nccnc1C(=O)NC12CCC(NC(=O)COc3ccc(Cl)c(F)c3)(CC1)[C@@H](O)C2
InChIInChI=1S/C22H24ClFN4O5/c1-32-20-18(25-8-9-26-20)19(31)28-21-4-6-22(7-5-21,16(29)11-21)27-17(30)12-33-13-2-3-14(23)15(24)10-13/h2-3,8-10,16,29H,4-7,11-12H2,1H3,(H,27,30)(H,28,31)/t16-,21?,22?/m0/s1
InChIKeyXFDFREUVKBXMCY-XDGVHFHYSA-N
XLogP2.02
TPSA122.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.91
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-3-methoxypyrazine-2-carboxamide with MolForge

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Related Compounds

N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-methoxypyridine-2-carboxamide
CID 155123595
[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamic acid
CID 155254489
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(4-fluorophenoxy)acetamide
CID 142585754
2-(4-chloro-3-fluorophenoxy)-N-[(2S,5R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2,5-dihydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 142585911
2-(4-chloro-3-fluorophenoxy)-N-[(2R,5R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2,5-dihydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 154699055
2-(4-chloro-3-fluorophenoxy)-N-[(1R,2S,4R,5S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2,5-dihydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 155285831
2-(4-chloro-3-fluorophenoxy)-N-[(2S)-2-hydroxy-4-[[2-[(6-methoxy-2-pyridinyl)oxy]acetyl]amino]-1-bicyclo[2.2.2]octanyl]acetamide
CID 142585690
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-6-methylpyridine-2-carboxamide
CID 155123683
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(4-chloro-3-fluorophenyl)acetamide
CID 142585679
N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-6-methylpyridine-3-carboxamide
CID 155123605
2-(4-chloro-3-fluorophenoxy)-N-[2-hydroxy-4-[[2-[(5-methyl-1,2-oxazol-3-yl)oxy]acetyl]amino]-1-bicyclo[2.2.2]octanyl]acetamide
CID 155092923
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-cyanopyridine-2-carboxamide
CID 155123573

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-3-methoxypyrazine-2-carboxamide?
The IUPAC name of N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-3-methoxypyrazine-2-carboxamide (CID 155123579) is N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-3-methoxypyrazine-2-carboxamide.
What is the SMILES notation for N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-3-methoxypyrazine-2-carboxamide?
The canonical SMILES for N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-3-methoxypyrazine-2-carboxamide is COc1nccnc1C(=O)NC12CCC(NC(=O)COc3ccc(Cl)c(F)c3)(CC1)[C@@H](O)C2.
What is the InChIKey of N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-3-methoxypyrazine-2-carboxamide?
The InChIKey is XFDFREUVKBXMCY-XDGVHFHYSA-N. The full InChI is InChI=1S/C22H24ClFN4O5/c1-32-20-18(25-8-9-26-20)19(31)28-21-4-6-22(7-5-21,16(29)11-21)27-17(30)12-33-13-2-3-14(23)15(24)10-13/h2-3,8-10,16,29H,4-7,11-12H2,1H3,(H,27,30)(H,28,31)/t16-,21?,22?/m0/s1.
What are the key properties of N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-3-methoxypyrazine-2-carboxamide?
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-3-methoxypyrazine-2-carboxamide has a molecular weight of 478.91 g/mol, XLogP of 2.02, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-3-methoxypyrazine-2-carboxamide is sourced from PubChem (CID 155123579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).