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

C28H21ClF3N5O4 — CID 178143822

IUPAC5-[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
SMILESO=c1cc(-c2nnc(Cc3cc(F)c(-c4cccc(OCc5ccc(Cl)cc5F)n4)cc3F)n2C[C@@H]2CCO2)o[nH]1
InChIInChI=1S/C28H21ClF3N5O4/c29-17-5-4-15(20(30)10-17)14-40-27-3-1-2-23(33-27)19-11-21(31)16(8-22(19)32)9-25-34-35-28(24-12-26(38)36-41-24)37(25)13-18-6-7-39-18/h1-5,8,10-12,18H,6-7,9,13-14H2,(H,36,38)/t18-/m0/s1
InChIKeySZMKYXRGOHAAMQ-SFHVURJKSA-N
MW583.95 g/mol
LogP5.32
Rot. Bonds9

About 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

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 (PubChem CID 178143822) has the molecular formula C28H21ClF3N5O4 and a molecular weight of 583.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID178143822
Molecular FormulaC28H21ClF3N5O4
Molecular Weight583.95 g/mol
Exact Mass583.12
IUPAC Name5-[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
SMILESO=c1cc(-c2nnc(Cc3cc(F)c(-c4cccc(OCc5ccc(Cl)cc5F)n4)cc3F)n2C[C@@H]2CCO2)o[nH]1
InChIInChI=1S/C28H21ClF3N5O4/c29-17-5-4-15(20(30)10-17)14-40-27-3-1-2-23(33-27)19-11-21(31)16(8-22(19)32)9-25-34-35-28(24-12-26(38)36-41-24)37(25)13-18-6-7-39-18/h1-5,8,10-12,18H,6-7,9,13-14H2,(H,36,38)/t18-/m0/s1
InChIKeySZMKYXRGOHAAMQ-SFHVURJKSA-N
XLogP5.32
TPSA108.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.95
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
2-[(4-chloro-2-fluorophenyl)methoxy]-6-[3-fluoro-4-[[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]methyl]phenyl]pyridine
CID 175186076
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,3-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 155190761
2-[[4-[6-[(5-chloro-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
CID 155190584
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 155190510
2-[[4-[6-[(6-carbamoyl-4-fluoro-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 166087706
2-[[4-[6-[(6-carbamoyl-4-fluoro-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 175524329
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 155190764
2-[[4-[6-[[4-[2-(5-chloro-1-methylpyrazol-4-yl)ethynyl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 175524611
2-[[6-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-pyridinyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 175693871
2-[[4-[6-[(5-carbamoyl-1-methylpyrazol-3-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 175524410
methyl 2-[[2,5-difluoro-4-[6-[(2-fluoro-4-iodophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
CID 175524420

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=c1cc(-c2nnc(Cc3cc(F)c(-c4cccc(OCc5ccc(Cl)cc5F)n4)cc3F)n2C[C@@H]2CCO2)o[nH]1.
What is the InChIKey of 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?
The InChIKey is SZMKYXRGOHAAMQ-SFHVURJKSA-N. The full InChI is InChI=1S/C28H21ClF3N5O4/c29-17-5-4-15(20(30)10-17)14-40-27-3-1-2-23(33-27)19-11-21(31)16(8-22(19)32)9-25-34-35-28(24-12-26(38)36-41-24)37(25)13-18-6-7-39-18/h1-5,8,10-12,18H,6-7,9,13-14H2,(H,36,38)/t18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 583.95 g/mol, XLogP of 5.32, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 178143822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).