1-[3-[2-(3,3-difluoroazetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-5-fluoro-4-methoxyphenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C32H25F9N6O5 — CID 118600476

IUPAC1-[3-[2-(3,3-difluoroazetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-5-fluoro-4-methoxyphenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCOc1c(F)cc(-n2ncc(C(=O)O)c2C(F)(F)F)cc1-c1cnc(N2CC(F)(F)C2)nc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C32H25F9N6O5/c1-14-4-16(6-17(5-14)31(36,37)38)24-15(2)46(29(50)52-24)11-23-20(9-42-28(44-23)45-12-30(34,35)13-45)19-7-18(8-22(33)25(19)51-3)47-26(32(39,40)41)21(10-43-47)27(48)49/h4-10,15,24H,11-13H2,1-3H3,(H,48,49)/t15-,24-/m0/s1
InChIKeyHNWSKHUBENBEPD-OWJWWREXSA-N
MW744.57 g/mol
LogP7.06
Rot. Bonds8

About 1-[3-[2-(3,3-difluoroazetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-5-fluoro-4-methoxyphenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[3-[2-(3,3-difluoroazetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-5-fluoro-4-methoxyphenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 118600476) has the molecular formula C32H25F9N6O5 and a molecular weight of 744.57 g/mol. Its IUPAC name is 1-[3-[2-(3,3-difluoroazetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-5-fluoro-4-methoxyphenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[2-(3,3-difluoroazetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-5-fluoro-4-methoxyphenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID118600476
Molecular FormulaC32H25F9N6O5
Molecular Weight744.57 g/mol
Exact Mass744.17
IUPAC Name1-[3-[2-(3,3-difluoroazetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-5-fluoro-4-methoxyphenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCOc1c(F)cc(-n2ncc(C(=O)O)c2C(F)(F)F)cc1-c1cnc(N2CC(F)(F)C2)nc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C32H25F9N6O5/c1-14-4-16(6-17(5-14)31(36,37)38)24-15(2)46(29(50)52-24)11-23-20(9-42-28(44-23)45-12-30(34,35)13-45)19-7-18(8-22(33)25(19)51-3)47-26(32(39,40)41)21(10-43-47)27(48)49/h4-10,15,24H,11-13H2,1-3H3,(H,48,49)/t15-,24-/m0/s1
InChIKeyHNWSKHUBENBEPD-OWJWWREXSA-N
XLogP7.06
TPSA122.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.57
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[3-[2-(3,3-difluoroazetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-5-fluoro-4-methoxyphenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(3,3-difluoroazetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-5-fluoro-4-methoxyphenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[3-[2-(3,3-difluoroazetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-5-fluoro-4-methoxyphenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 118600476) is 1-[3-[2-(3,3-difluoroazetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-5-fluoro-4-methoxyphenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-[2-(3,3-difluoroazetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-5-fluoro-4-methoxyphenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[3-[2-(3,3-difluoroazetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-5-fluoro-4-methoxyphenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is COc1c(F)cc(-n2ncc(C(=O)O)c2C(F)(F)F)cc1-c1cnc(N2CC(F)(F)C2)nc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C.
What is the InChIKey of 1-[3-[2-(3,3-difluoroazetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-5-fluoro-4-methoxyphenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is HNWSKHUBENBEPD-OWJWWREXSA-N. The full InChI is InChI=1S/C32H25F9N6O5/c1-14-4-16(6-17(5-14)31(36,37)38)24-15(2)46(29(50)52-24)11-23-20(9-42-28(44-23)45-12-30(34,35)13-45)19-7-18(8-22(33)25(19)51-3)47-26(32(39,40)41)21(10-43-47)27(48)49/h4-10,15,24H,11-13H2,1-3H3,(H,48,49)/t15-,24-/m0/s1.
What are the key properties of 1-[3-[2-(3,3-difluoroazetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-5-fluoro-4-methoxyphenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[3-[2-(3,3-difluoroazetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-5-fluoro-4-methoxyphenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 744.57 g/mol, XLogP of 7.06, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(3,3-difluoroazetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-5-fluoro-4-methoxyphenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 118600476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).