N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-methoxypyridine-2-carboxamide

C23H25ClFN3O5 — CID 155123595

IUPACN-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-methoxypyridine-2-carboxamide
SMILESCOc1ccc(C(=O)NC23CCC(NC(=O)COc4ccc(Cl)c(F)c4)(CC2)[C@@H](O)C3)nc1
InChIInChI=1S/C23H25ClFN3O5/c1-32-15-3-5-18(26-12-15)21(31)28-22-6-8-23(9-7-22,19(29)11-22)27-20(30)13-33-14-2-4-16(24)17(25)10-14/h2-5,10,12,19,29H,6-9,11,13H2,1H3,(H,27,30)(H,28,31)/t19-,22?,23?/m0/s1
InChIKeyDDAQROMGDYVGDE-BVVFMGSASA-N
MW477.92 g/mol
LogP2.62
Rot. Bonds7

About N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-methoxypyridine-2-carboxamide

N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-methoxypyridine-2-carboxamide (PubChem CID 155123595) has the molecular formula C23H25ClFN3O5 and a molecular weight of 477.92 g/mol. Its IUPAC name is N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-methoxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-methoxypyridine-2-carboxamide
PubChem CID155123595
Molecular FormulaC23H25ClFN3O5
Molecular Weight477.92 g/mol
Exact Mass477.15
IUPAC NameN-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-methoxypyridine-2-carboxamide
SMILESCOc1ccc(C(=O)NC23CCC(NC(=O)COc4ccc(Cl)c(F)c4)(CC2)[C@@H](O)C3)nc1
InChIInChI=1S/C23H25ClFN3O5/c1-32-15-3-5-18(26-12-15)21(31)28-22-6-8-23(9-7-22,19(29)11-22)27-20(30)13-33-14-2-4-16(24)17(25)10-14/h2-5,10,12,19,29H,6-9,11,13H2,1H3,(H,27,30)(H,28,31)/t19-,22?,23?/m0/s1
InChIKeyDDAQROMGDYVGDE-BVVFMGSASA-N
XLogP2.62
TPSA109.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.92
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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-cyanopyridine-2-carboxamide
CID 155123573
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]-3-methoxypyrazine-2-carboxamide
CID 155123579
[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-[(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,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-[(2S)-2-hydroxy-4-[[2-[(6-methoxy-2-pyridinyl)oxy]acetyl]amino]-1-bicyclo[2.2.2]octanyl]acetamide
CID 142585690
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-1-methylpyrazole-3-carboxamide
CID 159120994
N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-6-methylpyridine-3-carboxamide
CID 155123605
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

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]-5-methoxypyridine-2-carboxamide?
The IUPAC name of N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-methoxypyridine-2-carboxamide (CID 155123595) is N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-methoxypyridine-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]-5-methoxypyridine-2-carboxamide?
The canonical SMILES for N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-methoxypyridine-2-carboxamide is COc1ccc(C(=O)NC23CCC(NC(=O)COc4ccc(Cl)c(F)c4)(CC2)[C@@H](O)C3)nc1.
What is the InChIKey of N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-methoxypyridine-2-carboxamide?
The InChIKey is DDAQROMGDYVGDE-BVVFMGSASA-N. The full InChI is InChI=1S/C23H25ClFN3O5/c1-32-15-3-5-18(26-12-15)21(31)28-22-6-8-23(9-7-22,19(29)11-22)27-20(30)13-33-14-2-4-16(24)17(25)10-14/h2-5,10,12,19,29H,6-9,11,13H2,1H3,(H,27,30)(H,28,31)/t19-,22?,23?/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]-5-methoxypyridine-2-carboxamide?
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-methoxypyridine-2-carboxamide has a molecular weight of 477.92 g/mol, XLogP of 2.62, 7 rotatable bonds, 3 hydrogen bond donors, and 6 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]-5-methoxypyridine-2-carboxamide is sourced from PubChem (CID 155123595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).