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

C38H31F3N6O5 — CID 178143930

IUPAC4-[[6-[2,5-difluoro-4-[[5-[3-[(4-methoxyphenyl)methoxy]-1,2-oxazol-5-yl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
SMILESCOc1ccc(COc2cc(-c3nnc(Cc4cc(F)c(-c5cccc(OCc6ccc(C#N)cc6F)n5)cc4F)n3C[C@@H]3CCCO3)on2)cc1
InChIInChI=1S/C38H31F3N6O5/c1-48-27-11-8-23(9-12-27)21-50-37-18-34(52-46-37)38-45-44-35(47(38)20-28-4-3-13-49-28)16-26-15-32(41)29(17-31(26)40)33-5-2-6-36(43-33)51-22-25-10-7-24(19-42)14-30(25)39/h2,5-12,14-15,17-18,28H,3-4,13,16,20-22H2,1H3/t28-/m0/s1
InChIKeyMVLWTFPMXKOFGS-NDEPHWFRSA-N
MW708.70 g/mol
LogP7.22
Rot. Bonds13

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

4-[[6-[2,5-difluoro-4-[[5-[3-[(4-methoxyphenyl)methoxy]-1,2-oxazol-5-yl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile (PubChem CID 178143930) has the molecular formula C38H31F3N6O5 and a molecular weight of 708.70 g/mol. Its IUPAC name is 4-[[6-[2,5-difluoro-4-[[5-[3-[(4-methoxyphenyl)methoxy]-1,2-oxazol-5-yl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[6-[2,5-difluoro-4-[[5-[3-[(4-methoxyphenyl)methoxy]-1,2-oxazol-5-yl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
PubChem CID178143930
Molecular FormulaC38H31F3N6O5
Molecular Weight708.70 g/mol
Exact Mass708.23
IUPAC Name4-[[6-[2,5-difluoro-4-[[5-[3-[(4-methoxyphenyl)methoxy]-1,2-oxazol-5-yl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
SMILESCOc1ccc(COc2cc(-c3nnc(Cc4cc(F)c(-c5cccc(OCc6ccc(C#N)cc6F)n5)cc4F)n3C[C@@H]3CCCO3)on2)cc1
InChIInChI=1S/C38H31F3N6O5/c1-48-27-11-8-23(9-12-27)21-50-37-18-34(52-46-37)38-45-44-35(47(38)20-28-4-3-13-49-28)16-26-15-32(41)29(17-31(26)40)33-5-2-6-36(43-33)51-22-25-10-7-24(19-42)14-30(25)39/h2,5-12,14-15,17-18,28H,3-4,13,16,20-22H2,1H3/t28-/m0/s1
InChIKeyMVLWTFPMXKOFGS-NDEPHWFRSA-N
XLogP7.22
TPSA130.34 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500708.70
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[2,5-difluoro-4-[[5-[3-[(4-methoxyphenyl)methoxy]-1,2-oxazol-5-yl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[[6-[2,5-difluoro-4-[[5-[3-[(4-methoxyphenyl)methoxy]-1,2-oxazol-5-yl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile (CID 178143930) is 4-[[6-[2,5-difluoro-4-[[5-[3-[(4-methoxyphenyl)methoxy]-1,2-oxazol-5-yl]-4-[[(2S)-oxolan-2-yl]methyl]-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-[[5-[3-[(4-methoxyphenyl)methoxy]-1,2-oxazol-5-yl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[[6-[2,5-difluoro-4-[[5-[3-[(4-methoxyphenyl)methoxy]-1,2-oxazol-5-yl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile is COc1ccc(COc2cc(-c3nnc(Cc4cc(F)c(-c5cccc(OCc6ccc(C#N)cc6F)n5)cc4F)n3C[C@@H]3CCCO3)on2)cc1.
What is the InChIKey of 4-[[6-[2,5-difluoro-4-[[5-[3-[(4-methoxyphenyl)methoxy]-1,2-oxazol-5-yl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile?
The InChIKey is MVLWTFPMXKOFGS-NDEPHWFRSA-N. The full InChI is InChI=1S/C38H31F3N6O5/c1-48-27-11-8-23(9-12-27)21-50-37-18-34(52-46-37)38-45-44-35(47(38)20-28-4-3-13-49-28)16-26-15-32(41)29(17-31(26)40)33-5-2-6-36(43-33)51-22-25-10-7-24(19-42)14-30(25)39/h2,5-12,14-15,17-18,28H,3-4,13,16,20-22H2,1H3/t28-/m0/s1.
What are the key properties of 4-[[6-[2,5-difluoro-4-[[5-[3-[(4-methoxyphenyl)methoxy]-1,2-oxazol-5-yl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile?
4-[[6-[2,5-difluoro-4-[[5-[3-[(4-methoxyphenyl)methoxy]-1,2-oxazol-5-yl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile has a molecular weight of 708.70 g/mol, XLogP of 7.22, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[2,5-difluoro-4-[[5-[3-[(4-methoxyphenyl)methoxy]-1,2-oxazol-5-yl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile is sourced from PubChem (CID 178143930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).