4-[5-[2-(3-fluoroazetidin-1-yl)-4-[[2-hydroxy-4-methyl-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid

C33H31F4N5O6 — CID 123244378

IUPAC4-[5-[2-(3-fluoroazetidin-1-yl)-4-[[2-hydroxy-4-methyl-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
SMILESCOc1ncc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(N2CC(F)C2)nc1CN1C(O)OC(c2cccc(OC(F)(F)F)c2)C1C
InChIInChI=1S/C33H31F4N5O6/c1-17-9-20(30(43)44)7-8-24(17)21-11-25(29(46-3)38-12-21)26-13-39-31(41-14-22(34)15-41)40-27(26)16-42-18(2)28(47-32(42)45)19-5-4-6-23(10-19)48-33(35,36)37/h4-13,18,22,28,32,45H,14-16H2,1-3H3,(H,43,44)
InChIKeyGZGJYXZVZZLAOW-UHFFFAOYSA-N
MW669.63 g/mol
LogP5.52
Rot. Bonds9

About 4-[5-[2-(3-fluoroazetidin-1-yl)-4-[[2-hydroxy-4-methyl-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid

4-[5-[2-(3-fluoroazetidin-1-yl)-4-[[2-hydroxy-4-methyl-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid (PubChem CID 123244378) has the molecular formula C33H31F4N5O6 and a molecular weight of 669.63 g/mol. Its IUPAC name is 4-[5-[2-(3-fluoroazetidin-1-yl)-4-[[2-hydroxy-4-methyl-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[5-[2-(3-fluoroazetidin-1-yl)-4-[[2-hydroxy-4-methyl-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
PubChem CID123244378
Molecular FormulaC33H31F4N5O6
Molecular Weight669.63 g/mol
Exact Mass669.22
IUPAC Name4-[5-[2-(3-fluoroazetidin-1-yl)-4-[[2-hydroxy-4-methyl-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
SMILESCOc1ncc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(N2CC(F)C2)nc1CN1C(O)OC(c2cccc(OC(F)(F)F)c2)C1C
InChIInChI=1S/C33H31F4N5O6/c1-17-9-20(30(43)44)7-8-24(17)21-11-25(29(46-3)38-12-21)26-13-39-31(41-14-22(34)15-41)40-27(26)16-42-18(2)28(47-32(42)45)19-5-4-6-23(10-19)48-33(35,36)37/h4-13,18,22,28,32,45H,14-16H2,1-3H3,(H,43,44)
InChIKeyGZGJYXZVZZLAOW-UHFFFAOYSA-N
XLogP5.52
TPSA130.37 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.63
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-[5-[2-(3-fluoroazetidin-1-yl)-4-[[2-hydroxy-4-methyl-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(3-fluoroazetidin-1-yl)-4-[[2-hydroxy-4-methyl-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid?
The IUPAC name of 4-[5-[2-(3-fluoroazetidin-1-yl)-4-[[2-hydroxy-4-methyl-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid (CID 123244378) is 4-[5-[2-(3-fluoroazetidin-1-yl)-4-[[2-hydroxy-4-methyl-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[5-[2-(3-fluoroazetidin-1-yl)-4-[[2-hydroxy-4-methyl-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[5-[2-(3-fluoroazetidin-1-yl)-4-[[2-hydroxy-4-methyl-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid is COc1ncc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(N2CC(F)C2)nc1CN1C(O)OC(c2cccc(OC(F)(F)F)c2)C1C.
What is the InChIKey of 4-[5-[2-(3-fluoroazetidin-1-yl)-4-[[2-hydroxy-4-methyl-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid?
The InChIKey is GZGJYXZVZZLAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F4N5O6/c1-17-9-20(30(43)44)7-8-24(17)21-11-25(29(46-3)38-12-21)26-13-39-31(41-14-22(34)15-41)40-27(26)16-42-18(2)28(47-32(42)45)19-5-4-6-23(10-19)48-33(35,36)37/h4-13,18,22,28,32,45H,14-16H2,1-3H3,(H,43,44).
What are the key properties of 4-[5-[2-(3-fluoroazetidin-1-yl)-4-[[2-hydroxy-4-methyl-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid?
4-[5-[2-(3-fluoroazetidin-1-yl)-4-[[2-hydroxy-4-methyl-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid has a molecular weight of 669.63 g/mol, XLogP of 5.52, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(3-fluoroazetidin-1-yl)-4-[[2-hydroxy-4-methyl-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid is sourced from PubChem (CID 123244378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).