2-[2-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid

C16H17F2N3O5 — CID 118061655

IUPAC2-[2-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N(CC(F)F)c1cc(-c2nc(C(=O)O)co2)ccn1
InChIInChI=1S/C16H17F2N3O5/c1-16(2,3)26-15(24)21(7-11(17)18)12-6-9(4-5-19-12)13-20-10(8-25-13)14(22)23/h4-6,8,11H,7H2,1-3H3,(H,22,23)
InChIKeyZHCCATUXQIOZTJ-UHFFFAOYSA-N
MW369.32 g/mol
LogP3.44
Rot. Bonds5

About 2-[2-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid

2-[2-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid (PubChem CID 118061655) has the molecular formula C16H17F2N3O5 and a molecular weight of 369.32 g/mol. Its IUPAC name is 2-[2-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid
PubChem CID118061655
Molecular FormulaC16H17F2N3O5
Molecular Weight369.32 g/mol
Exact Mass369.11
IUPAC Name2-[2-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N(CC(F)F)c1cc(-c2nc(C(=O)O)co2)ccn1
InChIInChI=1S/C16H17F2N3O5/c1-16(2,3)26-15(24)21(7-11(17)18)12-6-9(4-5-19-12)13-20-10(8-25-13)14(22)23/h4-6,8,11H,7H2,1-3H3,(H,22,23)
InChIKeyZHCCATUXQIOZTJ-UHFFFAOYSA-N
XLogP3.44
TPSA105.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.32
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-[2-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid (CID 118061655) is 2-[2-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid is CC(C)(C)OC(=O)N(CC(F)F)c1cc(-c2nc(C(=O)O)co2)ccn1.
What is the InChIKey of 2-[2-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid?
The InChIKey is ZHCCATUXQIOZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3O5/c1-16(2,3)26-15(24)21(7-11(17)18)12-6-9(4-5-19-12)13-20-10(8-25-13)14(22)23/h4-6,8,11H,7H2,1-3H3,(H,22,23).
What are the key properties of 2-[2-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid?
2-[2-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid has a molecular weight of 369.32 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 118061655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).