methyl 4-[3-(difluoromethyl)-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoate

C28H25F5N6O6 — CID 138694456

IUPACmethyl 4-[3-(difluoromethyl)-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2cc(NC(=O)c3coc(-c4ccnc(N(CC(F)(F)F)C(=O)OC(C)(C)C)c4)n3)c(C(F)F)n2)cc1
InChIInChI=1S/C28H25F5N6O6/c1-27(2,3)45-26(42)38(14-28(31,32)33)20-11-16(9-10-34-20)24-36-19(13-44-24)23(40)35-18-12-39(37-21(18)22(29)30)17-7-5-15(6-8-17)25(41)43-4/h5-13,22H,14H2,1-4H3,(H,35,40)
InChIKeyRAGUQEVGNPRERI-UHFFFAOYSA-N
MW636.53 g/mol
LogP6.20
Rot. Bonds8

About methyl 4-[3-(difluoromethyl)-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoate

methyl 4-[3-(difluoromethyl)-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoate (PubChem CID 138694456) has the molecular formula C28H25F5N6O6 and a molecular weight of 636.53 g/mol. Its IUPAC name is methyl 4-[3-(difluoromethyl)-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(difluoromethyl)-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoate
PubChem CID138694456
Molecular FormulaC28H25F5N6O6
Molecular Weight636.53 g/mol
Exact Mass636.18
IUPAC Namemethyl 4-[3-(difluoromethyl)-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2cc(NC(=O)c3coc(-c4ccnc(N(CC(F)(F)F)C(=O)OC(C)(C)C)c4)n3)c(C(F)F)n2)cc1
InChIInChI=1S/C28H25F5N6O6/c1-27(2,3)45-26(42)38(14-28(31,32)33)20-11-16(9-10-34-20)24-36-19(13-44-24)23(40)35-18-12-39(37-21(18)22(29)30)17-7-5-15(6-8-17)25(41)43-4/h5-13,22H,14H2,1-4H3,(H,35,40)
InChIKeyRAGUQEVGNPRERI-UHFFFAOYSA-N
XLogP6.20
TPSA141.68 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.53
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 4-[3-(difluoromethyl)-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Dgat1-IN-3
CID 16757107
N-(3-carbamoyl-1-pyridin-3-ylpyrazol-4-yl)-2-[2-(2,2,2-trifluoroethylamino)pyridin-4-yl]-1,3-oxazole-4-carboxamide;hydrochloride
CID 118719435
N-(3-carbamoyl-1-methylpyrazol-4-yl)-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;hydrochloride
CID 118719436
4-{5-[(2-Phenyl-5-trifluoromethyloxazole-4-carbonyl)-amino]pyridin-2-yl}piperazine-1-carboxylic Acid Methyl Ester
CID 52936838
4-{5-[(2-Phenyl-5-trifluoromethyloxazole-4-carbonyl)-amino]pyridin-2-yl}piperazine-1-carboxylic Acid Ethyl Ester
CID 52936839
2-Phenyl-5-trifluoromethyl-oxazole-4-carboxylic acid {6-[ethyl-(2-methoxy-ethyl)-amino]-pyridin-3-yl}-amide
CID 57393261
2-Phenyl-5-trifluoromethyl-oxazole-4-carboxylic acid {6-[(2-methoxy-acetyl)-methyl-amino]-pyridin-3-yl}-amide
CID 57398505
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]pyrazole-4-carboxamide
CID 56836623
N-[1-[2-(4,6-dimethoxypyrimidin-2-yl)oxyethyl]pyrazol-4-yl]-5-[3-(dimethylamino)phenyl]-1,3-oxazole-4-carboxamide
CID 60161837
N-[1-[2-(4,6-dimethoxypyrimidin-2-yl)oxyethyl]pyrazol-4-yl]-5-(3-fluorophenyl)-1,3-oxazole-4-carboxamide
CID 60161976
N-[1-[2-[(4-fluoro-2-pyridinyl)amino]ethyl]pyrazol-4-yl]-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide
CID 60162497
N-[1-[2-[(5-fluoro-2-pyridinyl)amino]ethyl]pyrazol-4-yl]-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide
CID 60162628

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(difluoromethyl)-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoate?
The IUPAC name of methyl 4-[3-(difluoromethyl)-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoate (CID 138694456) is methyl 4-[3-(difluoromethyl)-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[3-(difluoromethyl)-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoate?
The canonical SMILES for methyl 4-[3-(difluoromethyl)-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoate is COC(=O)c1ccc(-n2cc(NC(=O)c3coc(-c4ccnc(N(CC(F)(F)F)C(=O)OC(C)(C)C)c4)n3)c(C(F)F)n2)cc1.
What is the InChIKey of methyl 4-[3-(difluoromethyl)-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoate?
The InChIKey is RAGUQEVGNPRERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F5N6O6/c1-27(2,3)45-26(42)38(14-28(31,32)33)20-11-16(9-10-34-20)24-36-19(13-44-24)23(40)35-18-12-39(37-21(18)22(29)30)17-7-5-15(6-8-17)25(41)43-4/h5-13,22H,14H2,1-4H3,(H,35,40).
What are the key properties of methyl 4-[3-(difluoromethyl)-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoate?
methyl 4-[3-(difluoromethyl)-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoate has a molecular weight of 636.53 g/mol, XLogP of 6.20, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(difluoromethyl)-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoate is sourced from PubChem (CID 138694456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).