5-[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-6-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-d][1,3]oxazole-2-carboxylic acid

C29H27FN6O5 — CID 164760762

IUPAC5-[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-6-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-d][1,3]oxazole-2-carboxylic acid
SMILESN#Cc1ccc(COc2cccc(N3CCC4(CC3)CC4c3nc4nc(C(=O)O)oc4n3C[C@@H]3CCO3)n2)c(F)c1
InChIInChI=1S/C29H27FN6O5/c30-21-12-17(14-31)4-5-18(21)16-40-23-3-1-2-22(32-23)35-9-7-29(8-10-35)13-20(29)25-33-24-27(41-26(34-24)28(37)38)36(25)15-19-6-11-39-19/h1-5,12,19-20H,6-11,13,15-16H2,(H,37,38)/t19-,20?/m0/s1
InChIKeyPERWUAFKEXRBHC-XJDOXCRVSA-N
MW558.57 g/mol
LogP4.27
Rot. Bonds8

About 5-[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-6-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-d][1,3]oxazole-2-carboxylic acid

5-[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-6-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-d][1,3]oxazole-2-carboxylic acid (PubChem CID 164760762) has the molecular formula C29H27FN6O5 and a molecular weight of 558.57 g/mol. Its IUPAC name is 5-[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-6-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-d][1,3]oxazole-2-carboxylic acid.

Molecular Properties

Compound Name5-[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-6-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-d][1,3]oxazole-2-carboxylic acid
PubChem CID164760762
Molecular FormulaC29H27FN6O5
Molecular Weight558.57 g/mol
Exact Mass558.20
IUPAC Name5-[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-6-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-d][1,3]oxazole-2-carboxylic acid
SMILESN#Cc1ccc(COc2cccc(N3CCC4(CC3)CC4c3nc4nc(C(=O)O)oc4n3C[C@@H]3CCO3)n2)c(F)c1
InChIInChI=1S/C29H27FN6O5/c30-21-12-17(14-31)4-5-18(21)16-40-23-3-1-2-22(32-23)35-9-7-29(8-10-35)13-20(29)25-33-24-27(41-26(34-24)28(37)38)36(25)15-19-6-11-39-19/h1-5,12,19-20H,6-11,13,15-16H2,(H,37,38)/t19-,20?/m0/s1
InChIKeyPERWUAFKEXRBHC-XJDOXCRVSA-N
XLogP4.27
TPSA139.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.57
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 5-[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-6-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-d][1,3]oxazole-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-3-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid
CID 164760671
3-fluoro-4-[[3-fluoro-6-[2-[1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]-6-azaspiro[2.5]octan-6-yl]-2-pyridinyl]oxymethyl]benzonitrile
CID 175861178
2-[(1S)-1-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]ethyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 175368032
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-1-(oxetan-2-ylmethyl)imidazo[2,1-e]pyrazole-6-carboxylic acid
CID 166913554
5-[[(1R,6S)-6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-4-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-d][1,3]oxazole-2-carboxylic acid
CID 164760615
2-[1-[1-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]ethyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 175517508
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-7-(difluoromethoxy)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 176656114
4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-(hydroxymethyl)piperazine-1-carboxylic acid
CID 175368029
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-1-methylcyclohexyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]furo[2,3-d]imidazole-5-carboxylic acid
CID 167053420
2-[6-[6-[[2-fluoro-4-(oxetan-3-yl)phenyl]methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-3-[[(2R)-oxetan-2-yl]methyl]-4,5-dihydro-3H-1-benzazepine-7-carboxylic acid
CID 167273108
5,6-dimethylpyridine-2-carboxamide;2-ethyloxetane;3-fluoro-4-[[6-[4-(2-methylprop-2-enyl)piperidin-1-yl]-2-pyridinyl]oxymethyl]benzonitrile
CID 177189846
4-[[6-(1,4-diazepan-1-yl)-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
CID 164544839

Frequently Asked Questions

What is the IUPAC name of 5-[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-6-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-d][1,3]oxazole-2-carboxylic acid?
The IUPAC name of 5-[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-6-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-d][1,3]oxazole-2-carboxylic acid (CID 164760762) is 5-[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-6-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-d][1,3]oxazole-2-carboxylic acid.
What is the SMILES notation for 5-[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-6-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-d][1,3]oxazole-2-carboxylic acid?
The canonical SMILES for 5-[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-6-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-d][1,3]oxazole-2-carboxylic acid is N#Cc1ccc(COc2cccc(N3CCC4(CC3)CC4c3nc4nc(C(=O)O)oc4n3C[C@@H]3CCO3)n2)c(F)c1.
What is the InChIKey of 5-[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-6-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-d][1,3]oxazole-2-carboxylic acid?
The InChIKey is PERWUAFKEXRBHC-XJDOXCRVSA-N. The full InChI is InChI=1S/C29H27FN6O5/c30-21-12-17(14-31)4-5-18(21)16-40-23-3-1-2-22(32-23)35-9-7-29(8-10-35)13-20(29)25-33-24-27(41-26(34-24)28(37)38)36(25)15-19-6-11-39-19/h1-5,12,19-20H,6-11,13,15-16H2,(H,37,38)/t19-,20?/m0/s1.
What are the key properties of 5-[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-6-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-d][1,3]oxazole-2-carboxylic acid?
5-[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-6-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-d][1,3]oxazole-2-carboxylic acid has a molecular weight of 558.57 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-6-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-d][1,3]oxazole-2-carboxylic acid is sourced from PubChem (CID 164760762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).