4-[[6-[2,5-difluoro-4-[[4-[[(2S)-oxetan-2-yl]methyl]-5-(3-oxo-1,2-oxazol-5-yl)-1,2,4-triazol-3-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile

C29H21F3N6O4 — CID 178144055

IUPAC4-[[6-[2,5-difluoro-4-[[4-[[(2S)-oxetan-2-yl]methyl]-5-(3-oxo-1,2-oxazol-5-yl)-1,2,4-triazol-3-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(COc2cccc(-c3cc(F)c(Cc4nnc(-c5cc(=O)[nH]o5)n4C[C@@H]4CCO4)cc3F)n2)c(F)c1
InChIInChI=1S/C29H21F3N6O4/c30-21-8-16(13-33)4-5-17(21)15-41-28-3-1-2-24(34-28)20-11-22(31)18(9-23(20)32)10-26-35-36-29(25-12-27(39)37-42-25)38(26)14-19-6-7-40-19/h1-5,8-9,11-12,19H,6-7,10,14-15H2,(H,37,39)/t19-/m0/s1
InChIKeyTVVKOTQRELQXJP-IBGZPJMESA-N
MW574.52 g/mol
LogP4.54
Rot. Bonds9

About 4-[[6-[2,5-difluoro-4-[[4-[[(2S)-oxetan-2-yl]methyl]-5-(3-oxo-1,2-oxazol-5-yl)-1,2,4-triazol-3-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile

4-[[6-[2,5-difluoro-4-[[4-[[(2S)-oxetan-2-yl]methyl]-5-(3-oxo-1,2-oxazol-5-yl)-1,2,4-triazol-3-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile (PubChem CID 178144055) has the molecular formula C29H21F3N6O4 and a molecular weight of 574.52 g/mol. Its IUPAC name is 4-[[6-[2,5-difluoro-4-[[4-[[(2S)-oxetan-2-yl]methyl]-5-(3-oxo-1,2-oxazol-5-yl)-1,2,4-triazol-3-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[6-[2,5-difluoro-4-[[4-[[(2S)-oxetan-2-yl]methyl]-5-(3-oxo-1,2-oxazol-5-yl)-1,2,4-triazol-3-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
PubChem CID178144055
Molecular FormulaC29H21F3N6O4
Molecular Weight574.52 g/mol
Exact Mass574.16
IUPAC Name4-[[6-[2,5-difluoro-4-[[4-[[(2S)-oxetan-2-yl]methyl]-5-(3-oxo-1,2-oxazol-5-yl)-1,2,4-triazol-3-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(COc2cccc(-c3cc(F)c(Cc4nnc(-c5cc(=O)[nH]o5)n4C[C@@H]4CCO4)cc3F)n2)c(F)c1
InChIInChI=1S/C29H21F3N6O4/c30-21-8-16(13-33)4-5-17(21)15-41-28-3-1-2-24(34-28)20-11-22(31)18(9-23(20)32)10-26-35-36-29(25-12-27(39)37-42-25)38(26)14-19-6-7-40-19/h1-5,8-9,11-12,19H,6-7,10,14-15H2,(H,37,39)/t19-/m0/s1
InChIKeyTVVKOTQRELQXJP-IBGZPJMESA-N
XLogP4.54
TPSA131.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.52
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[[6-[2,5-difluoro-4-[[4-[[(2S)-oxetan-2-yl]methyl]-5-(3-oxo-1,2-oxazol-5-yl)-1,2,4-triazol-3-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[5-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-[[(2S)-oxetan-2-yl]methyl]-1,2,4-triazol-3-yl]-1,2-oxazol-3-one
CID 178143822
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 155190764
methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-6-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 160870017
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluoro-5-methylphenyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylic acid
CID 164544868
4-[[6-[2,5-difluoro-4-[[3-(3-oxo-1,2-oxazol-5-yl)-1H-1,2,4-triazol-5-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;3,3-dimethyloxolane
CID 178144086
methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluoro-5-methylphenyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate
CID 164544871
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluoro-3-methylphenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 170391140
2-[[4-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-methoxy-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 174246406
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylic acid
CID 164544897
methyl 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 159306438
4-[[6-[2,5-difluoro-4-[[3-(3-oxo-1,2,4-thiadiazol-5-yl)-1H-1,2,4-triazol-5-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
CID 178144047
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxolan-3-yl)benzimidazole-5-carboxylic acid
CID 166089746

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[2,5-difluoro-4-[[4-[[(2S)-oxetan-2-yl]methyl]-5-(3-oxo-1,2-oxazol-5-yl)-1,2,4-triazol-3-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[[6-[2,5-difluoro-4-[[4-[[(2S)-oxetan-2-yl]methyl]-5-(3-oxo-1,2-oxazol-5-yl)-1,2,4-triazol-3-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile (CID 178144055) is 4-[[6-[2,5-difluoro-4-[[4-[[(2S)-oxetan-2-yl]methyl]-5-(3-oxo-1,2-oxazol-5-yl)-1,2,4-triazol-3-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[[6-[2,5-difluoro-4-[[4-[[(2S)-oxetan-2-yl]methyl]-5-(3-oxo-1,2-oxazol-5-yl)-1,2,4-triazol-3-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[[6-[2,5-difluoro-4-[[4-[[(2S)-oxetan-2-yl]methyl]-5-(3-oxo-1,2-oxazol-5-yl)-1,2,4-triazol-3-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile is N#Cc1ccc(COc2cccc(-c3cc(F)c(Cc4nnc(-c5cc(=O)[nH]o5)n4C[C@@H]4CCO4)cc3F)n2)c(F)c1.
What is the InChIKey of 4-[[6-[2,5-difluoro-4-[[4-[[(2S)-oxetan-2-yl]methyl]-5-(3-oxo-1,2-oxazol-5-yl)-1,2,4-triazol-3-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile?
The InChIKey is TVVKOTQRELQXJP-IBGZPJMESA-N. The full InChI is InChI=1S/C29H21F3N6O4/c30-21-8-16(13-33)4-5-17(21)15-41-28-3-1-2-24(34-28)20-11-22(31)18(9-23(20)32)10-26-35-36-29(25-12-27(39)37-42-25)38(26)14-19-6-7-40-19/h1-5,8-9,11-12,19H,6-7,10,14-15H2,(H,37,39)/t19-/m0/s1.
What are the key properties of 4-[[6-[2,5-difluoro-4-[[4-[[(2S)-oxetan-2-yl]methyl]-5-(3-oxo-1,2-oxazol-5-yl)-1,2,4-triazol-3-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile?
4-[[6-[2,5-difluoro-4-[[4-[[(2S)-oxetan-2-yl]methyl]-5-(3-oxo-1,2-oxazol-5-yl)-1,2,4-triazol-3-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile has a molecular weight of 574.52 g/mol, XLogP of 4.54, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[2,5-difluoro-4-[[4-[[(2S)-oxetan-2-yl]methyl]-5-(3-oxo-1,2-oxazol-5-yl)-1,2,4-triazol-3-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile is sourced from PubChem (CID 178144055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).