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

C34H38F4N6O10 — CID 160882449

IUPAC2-[2-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid;ethyl 2-[2-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate
SMILESCC(C)(C)OC(=O)N(CC(F)F)c1cc(-c2nc(C(=O)O)co2)ccn1.CCOC(=O)c1coc(-c2ccnc(N(CC(F)F)C(=O)OC(C)(C)C)c2)n1
InChIInChI=1S/C18H21F2N3O5.C16H17F2N3O5/c1-5-26-16(24)12-10-27-15(22-12)11-6-7-21-14(8-11)23(9-13(19)20)17(25)28-18(2,3)4;1-16(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/h6-8,10,13H,5,9H2,1-4H3;4-6,8,11H,7H2,1-3H3,(H,22,23)
InChIKeySNFBQQMMWYXBRT-UHFFFAOYSA-N
MW766.70 g/mol
LogP7.36
Rot. Bonds11

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

2-[2-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid;ethyl 2-[2-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate (PubChem CID 160882449) has the molecular formula C34H38F4N6O10 and a molecular weight of 766.70 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;ethyl 2-[2-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Name2-[2-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid;ethyl 2-[2-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate
PubChem CID160882449
Molecular FormulaC34H38F4N6O10
Molecular Weight766.70 g/mol
Exact Mass766.26
IUPAC Name2-[2-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid;ethyl 2-[2-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate
SMILESCC(C)(C)OC(=O)N(CC(F)F)c1cc(-c2nc(C(=O)O)co2)ccn1.CCOC(=O)c1coc(-c2ccnc(N(CC(F)F)C(=O)OC(C)(C)C)c2)n1
InChIInChI=1S/C18H21F2N3O5.C16H17F2N3O5/c1-5-26-16(24)12-10-27-15(22-12)11-6-7-21-14(8-11)23(9-13(19)20)17(25)28-18(2,3)4;1-16(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/h6-8,10,13H,5,9H2,1-4H3;4-6,8,11H,7H2,1-3H3,(H,22,23)
InChIKeySNFBQQMMWYXBRT-UHFFFAOYSA-N
XLogP7.36
TPSA200.52 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500766.70
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 2-[2-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid;ethyl 2-[2-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate with MolForge

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Related Compounds

2-[2-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid
CID 118061655
tert-butyl N-[4-[4-(ethylcarbamoyl)-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate
CID 142616322
tert-butyl N-[4-[4-[2-[1-[4-(aminomethyl)phenyl]-3-(difluoromethyl)pyrazol-4-yl]acetyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(cyclopropylmethyl)carbamate
CID 158185669
4-[3-carbamoyl-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoic acid
CID 138694874
tert-butyl N-(cyclopropylmethyl)-N-[4-[4-[[3-(difluoromethyl)-1-(4-ethylcyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamate
CID 146599763
tert-butyl N-[4-[4-[[1-[4-(aminomethyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(cyclopropylmethyl)carbamate
CID 146598464
ethyl 2-[2-(2-propoxyethoxy)-4-pyridinyl]-1,3-oxazole-4-carboxylate
CID 90431118
ethyl 4-[3-(difluoromethyl)-4-[[2-[2-[[2-(methoxymethyl)cyclopropyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate
CID 166800748
ethyl 2-[2-[2-(2-aminoethoxy)ethoxy]-4-pyridinyl]-1,3-oxazole-4-carboxylate
CID 118636201
ethane;ethyl 2-[2-[2-(2-aminoethoxy)ethoxy]-4-pyridinyl]-1,3-oxazole-4-carboxylate
CID 144706853
4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoic acid
CID 138694137
tert-butyl N-(cyclopropylmethyl)-N-[4-[4-[[3-(difluoromethyl)-1-[4-(hydroxymethyl)phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamate
CID 138694870

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;ethyl 2-[2-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate?
The IUPAC name of 2-[2-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid;ethyl 2-[2-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate (CID 160882449) is 2-[2-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid;ethyl 2-[2-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate.
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;ethyl 2-[2-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate?
The canonical SMILES for 2-[2-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid;ethyl 2-[2-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate is CC(C)(C)OC(=O)N(CC(F)F)c1cc(-c2nc(C(=O)O)co2)ccn1.CCOC(=O)c1coc(-c2ccnc(N(CC(F)F)C(=O)OC(C)(C)C)c2)n1.
What is the InChIKey of 2-[2-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid;ethyl 2-[2-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate?
The InChIKey is SNFBQQMMWYXBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O5.C16H17F2N3O5/c1-5-26-16(24)12-10-27-15(22-12)11-6-7-21-14(8-11)23(9-13(19)20)17(25)28-18(2,3)4;1-16(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/h6-8,10,13H,5,9H2,1-4H3;4-6,8,11H,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;ethyl 2-[2-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate?
2-[2-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid;ethyl 2-[2-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate has a molecular weight of 766.70 g/mol, XLogP of 7.36, 11 rotatable bonds, 1 hydrogen bond donors, and 13 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;ethyl 2-[2-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 160882449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).