N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-4-imidazol-1-ylpyridine-2-carboxamide

C26H27ClFN5O3 — CID 161199812

IUPACN-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-4-imidazol-1-ylpyridine-2-carboxamide
SMILESCC1CC2(NC(=O)c3cc(-n4ccnc4)ccn3)CCC1(NC(=O)COc1ccc(Cl)c(F)c1)CC2
InChIInChI=1S/C26H27ClFN5O3/c1-17-14-25(32-24(35)22-12-18(4-9-30-22)33-11-10-29-16-33)5-7-26(17,8-6-25)31-23(34)15-36-19-2-3-20(27)21(28)13-19/h2-4,9-13,16-17H,5-8,14-15H2,1H3,(H,31,34)(H,32,35)
InChIKeyAIYDRXGIELETSN-UHFFFAOYSA-N
MW511.99 g/mol
LogP4.08
Rot. Bonds7

About N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-4-imidazol-1-ylpyridine-2-carboxamide

N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-4-imidazol-1-ylpyridine-2-carboxamide (PubChem CID 161199812) has the molecular formula C26H27ClFN5O3 and a molecular weight of 511.99 g/mol. Its IUPAC name is N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-4-imidazol-1-ylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-4-imidazol-1-ylpyridine-2-carboxamide
PubChem CID161199812
Molecular FormulaC26H27ClFN5O3
Molecular Weight511.99 g/mol
Exact Mass511.18
IUPAC NameN-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-4-imidazol-1-ylpyridine-2-carboxamide
SMILESCC1CC2(NC(=O)c3cc(-n4ccnc4)ccn3)CCC1(NC(=O)COc1ccc(Cl)c(F)c1)CC2
InChIInChI=1S/C26H27ClFN5O3/c1-17-14-25(32-24(35)22-12-18(4-9-30-22)33-11-10-29-16-33)5-7-26(17,8-6-25)31-23(34)15-36-19-2-3-20(27)21(28)13-19/h2-4,9-13,16-17H,5-8,14-15H2,1H3,(H,31,34)(H,32,35)
InChIKeyAIYDRXGIELETSN-UHFFFAOYSA-N
XLogP4.08
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.99
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-methyl-1-bicyclo[2.2.2]octanyl]-5-methylpyrazine-2-carboxamide
CID 159152853
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-6-(3-fluorophenyl)pyridine-2-carboxamide
CID 159588896
N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxamide
CID 155264686
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-4-(difluoromethyl)thiophene-2-carboxamide
CID 159757478
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-methoxypyridine-2-carboxamide
CID 155123595
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-1-bicyclo[2.2.2]octanyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 161170512
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
2-(4-chloro-3-fluorophenoxy)-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-[2-hydroxyethyl(methyl)amino]-1-bicyclo[2.2.2]octanyl]acetamide
CID 142585760
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-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-4-imidazol-1-ylpyridine-2-carboxamide?
The IUPAC name of N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-4-imidazol-1-ylpyridine-2-carboxamide (CID 161199812) is N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-4-imidazol-1-ylpyridine-2-carboxamide.
What is the SMILES notation for N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-4-imidazol-1-ylpyridine-2-carboxamide?
The canonical SMILES for N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-4-imidazol-1-ylpyridine-2-carboxamide is CC1CC2(NC(=O)c3cc(-n4ccnc4)ccn3)CCC1(NC(=O)COc1ccc(Cl)c(F)c1)CC2.
What is the InChIKey of N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-4-imidazol-1-ylpyridine-2-carboxamide?
The InChIKey is AIYDRXGIELETSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN5O3/c1-17-14-25(32-24(35)22-12-18(4-9-30-22)33-11-10-29-16-33)5-7-26(17,8-6-25)31-23(34)15-36-19-2-3-20(27)21(28)13-19/h2-4,9-13,16-17H,5-8,14-15H2,1H3,(H,31,34)(H,32,35).
What are the key properties of N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-4-imidazol-1-ylpyridine-2-carboxamide?
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-4-imidazol-1-ylpyridine-2-carboxamide has a molecular weight of 511.99 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-4-imidazol-1-ylpyridine-2-carboxamide is sourced from PubChem (CID 161199812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).