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]-4-methoxyphenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C32H26F8N6O5 — CID 118600480

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]-4-methoxyphenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCOc1ccc(-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/C32H26F8N6O5/c1-15-6-17(8-18(7-15)31(35,36)37)25-16(2)45(29(49)51-25)12-23-21(10-41-28(43-23)44-13-30(33,34)14-44)20-9-19(4-5-24(20)50-3)46-26(32(38,39)40)22(11-42-46)27(47)48/h4-11,16,25H,12-14H2,1-3H3,(H,47,48)/t16-,25-/m0/s1
InChIKeyWNEWUHLPWQPFQB-LMKMVOKYSA-N
MW726.58 g/mol
LogP6.92
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]-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]-4-methoxyphenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 118600480) has the molecular formula C32H26F8N6O5 and a molecular weight of 726.58 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]-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]-4-methoxyphenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID118600480
Molecular FormulaC32H26F8N6O5
Molecular Weight726.58 g/mol
Exact Mass726.18
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]-4-methoxyphenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCOc1ccc(-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/C32H26F8N6O5/c1-15-6-17(8-18(7-15)31(35,36)37)25-16(2)45(29(49)51-25)12-23-21(10-41-28(43-23)44-13-30(33,34)14-44)20-9-19(4-5-24(20)50-3)46-26(32(38,39)40)22(11-42-46)27(47)48/h4-11,16,25H,12-14H2,1-3H3,(H,47,48)/t16-,25-/m0/s1
InChIKeyWNEWUHLPWQPFQB-LMKMVOKYSA-N
XLogP6.92
TPSA122.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.58
LogP ≤ 56.92
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]-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]-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]-4-methoxyphenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 118600480) 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]-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]-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]-4-methoxyphenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is COc1ccc(-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]-4-methoxyphenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is WNEWUHLPWQPFQB-LMKMVOKYSA-N. The full InChI is InChI=1S/C32H26F8N6O5/c1-15-6-17(8-18(7-15)31(35,36)37)25-16(2)45(29(49)51-25)12-23-21(10-41-28(43-23)44-13-30(33,34)14-44)20-9-19(4-5-24(20)50-3)46-26(32(38,39)40)22(11-42-46)27(47)48/h4-11,16,25H,12-14H2,1-3H3,(H,47,48)/t16-,25-/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]-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]-4-methoxyphenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 726.58 g/mol, XLogP of 6.92, 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]-4-methoxyphenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 118600480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).