4-[4-(difluoromethoxy)-3-methylphenyl]-4-(3-pyrazin-2-ylphenyl)-5H-1,3-oxazol-2-amine;formic acid

C22H20F2N4O4 — CID 67345684

IUPAC4-[4-(difluoromethoxy)-3-methylphenyl]-4-(3-pyrazin-2-ylphenyl)-5H-1,3-oxazol-2-amine;formic acid
SMILESCc1cc(C2(c3cccc(-c4cnccn4)c3)COC(N)=N2)ccc1OC(F)F.O=CO
InChIInChI=1S/C21H18F2N4O2.CH2O2/c1-13-9-16(5-6-18(13)29-19(22)23)21(12-28-20(24)27-21)15-4-2-3-14(10-15)17-11-25-7-8-26-17;2-1-3/h2-11,19H,12H2,1H3,(H2,24,27);1H,(H,2,3)
InChIKeyUVTTWUUKFIYFEP-UHFFFAOYSA-N
MW442.42 g/mol
LogP3.34
Rot. Bonds5

About 4-[4-(difluoromethoxy)-3-methylphenyl]-4-(3-pyrazin-2-ylphenyl)-5H-1,3-oxazol-2-amine;formic acid

4-[4-(difluoromethoxy)-3-methylphenyl]-4-(3-pyrazin-2-ylphenyl)-5H-1,3-oxazol-2-amine;formic acid (PubChem CID 67345684) has the molecular formula C22H20F2N4O4 and a molecular weight of 442.42 g/mol. Its IUPAC name is 4-[4-(difluoromethoxy)-3-methylphenyl]-4-(3-pyrazin-2-ylphenyl)-5H-1,3-oxazol-2-amine;formic acid.

Molecular Properties

Compound Name4-[4-(difluoromethoxy)-3-methylphenyl]-4-(3-pyrazin-2-ylphenyl)-5H-1,3-oxazol-2-amine;formic acid
PubChem CID67345684
Molecular FormulaC22H20F2N4O4
Molecular Weight442.42 g/mol
Exact Mass442.15
IUPAC Name4-[4-(difluoromethoxy)-3-methylphenyl]-4-(3-pyrazin-2-ylphenyl)-5H-1,3-oxazol-2-amine;formic acid
SMILESCc1cc(C2(c3cccc(-c4cnccn4)c3)COC(N)=N2)ccc1OC(F)F.O=CO
InChIInChI=1S/C21H18F2N4O2.CH2O2/c1-13-9-16(5-6-18(13)29-19(22)23)21(12-28-20(24)27-21)15-4-2-3-14(10-15)17-11-25-7-8-26-17;2-1-3/h2-11,19H,12H2,1H3,(H2,24,27);1H,(H,2,3)
InChIKeyUVTTWUUKFIYFEP-UHFFFAOYSA-N
XLogP3.34
TPSA119.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.42
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[[4-[4-(difluoromethoxy)-3-methylphenyl]-4-(3-pyrazin-2-ylphenyl)-5H-1,3-oxazol-2-yl]amino] formate
CID 87364675
(4S)-4-[3-(6-chloropyrazin-2-yl)phenyl]-4-[4-(difluoromethoxy)-3-methylphenyl]-5H-1,3-oxazol-2-amine
CID 87365954
3-[4-(difluoromethoxy)-3-methylphenyl]-3-(3-pyrazin-2-ylphenyl)-1,2-dihydropyrrol-5-amine
CID 141243095
4-(4-ethoxy-3-methylphenyl)-4-(3-pyrimidin-5-ylphenyl)-5H-1,3-oxazol-2-amine;formic acid
CID 67347587
4-(3-fluoro-4-methoxyphenyl)-4-(3-pyridin-3-ylphenyl)-5H-1,3-oxazol-2-amine;formic acid
CID 67349260
[[4-[4-(difluoromethoxy)-3-methylphenyl]-4-(3-pyrimidin-5-ylphenyl)-5H-1,3-oxazol-2-yl]amino] formate
CID 87364471
formic acid;4-(4-methoxyphenyl)-4-(3-pyridin-3-ylphenyl)-5H-1,3-oxazol-2-amine
CID 67347084
(4S)-4-(4-ethoxy-3-methylphenyl)-4-(3-pyrimidin-5-ylphenyl)-5H-1,3-oxazol-2-amine
CID 67347062
(4S)-4-[4-(difluoromethoxy)-3-methylphenyl]-4-[3-(ethoxymethyl)-5-pyrimidin-5-ylphenyl]-5H-1,3-oxazol-2-amine
CID 67348182
[[4-(3-methyl-4-propan-2-yloxyphenyl)-4-(3-pyridin-3-ylphenyl)-5H-1,3-oxazol-2-yl]amino] formate
CID 87364987
4-[3-(3-chlorophenyl)phenyl]-4-(4-ethoxy-3-methylphenyl)-5H-1,3-oxazol-2-amine;methanol
CID 143850366
5-[2-amino-4-(3-bromophenyl)-5H-1,3-oxazol-4-yl]-2-(difluoromethoxy)phenol
CID 162557304

Frequently Asked Questions

What is the IUPAC name of 4-[4-(difluoromethoxy)-3-methylphenyl]-4-(3-pyrazin-2-ylphenyl)-5H-1,3-oxazol-2-amine;formic acid?
The IUPAC name of 4-[4-(difluoromethoxy)-3-methylphenyl]-4-(3-pyrazin-2-ylphenyl)-5H-1,3-oxazol-2-amine;formic acid (CID 67345684) is 4-[4-(difluoromethoxy)-3-methylphenyl]-4-(3-pyrazin-2-ylphenyl)-5H-1,3-oxazol-2-amine;formic acid.
What is the SMILES notation for 4-[4-(difluoromethoxy)-3-methylphenyl]-4-(3-pyrazin-2-ylphenyl)-5H-1,3-oxazol-2-amine;formic acid?
The canonical SMILES for 4-[4-(difluoromethoxy)-3-methylphenyl]-4-(3-pyrazin-2-ylphenyl)-5H-1,3-oxazol-2-amine;formic acid is Cc1cc(C2(c3cccc(-c4cnccn4)c3)COC(N)=N2)ccc1OC(F)F.O=CO.
What is the InChIKey of 4-[4-(difluoromethoxy)-3-methylphenyl]-4-(3-pyrazin-2-ylphenyl)-5H-1,3-oxazol-2-amine;formic acid?
The InChIKey is UVTTWUUKFIYFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O2.CH2O2/c1-13-9-16(5-6-18(13)29-19(22)23)21(12-28-20(24)27-21)15-4-2-3-14(10-15)17-11-25-7-8-26-17;2-1-3/h2-11,19H,12H2,1H3,(H2,24,27);1H,(H,2,3).
What are the key properties of 4-[4-(difluoromethoxy)-3-methylphenyl]-4-(3-pyrazin-2-ylphenyl)-5H-1,3-oxazol-2-amine;formic acid?
4-[4-(difluoromethoxy)-3-methylphenyl]-4-(3-pyrazin-2-ylphenyl)-5H-1,3-oxazol-2-amine;formic acid has a molecular weight of 442.42 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(difluoromethoxy)-3-methylphenyl]-4-(3-pyrazin-2-ylphenyl)-5H-1,3-oxazol-2-amine;formic acid is sourced from PubChem (CID 67345684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).