2-[4-[5-[2-(3-fluoroazetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3,5-dimethylpyrazol-1-yl]acetonitrile

C33H32F4N8O3 — CID 118028833

IUPAC2-[4-[5-[2-(3-fluoroazetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3,5-dimethylpyrazol-1-yl]acetonitrile
SMILESCOc1ncc(-c2c(C)nn(CC#N)c2C)cc1-c1cnc(N2CC(F)C2)nc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C33H32F4N8O3/c1-17-8-21(10-23(9-17)33(35,36)37)29-20(4)44(32(46)48-29)16-27-26(13-40-31(41-27)43-14-24(34)15-43)25-11-22(12-39-30(25)47-5)28-18(2)42-45(7-6-38)19(28)3/h8-13,20,24,29H,7,14-16H2,1-5H3/t20-,29-/m0/s1
InChIKeyWFJUDZRQGAWRET-WRONEBCDSA-N
MW664.66 g/mol
LogP6.12
Rot. Bonds8

About 2-[4-[5-[2-(3-fluoroazetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3,5-dimethylpyrazol-1-yl]acetonitrile

2-[4-[5-[2-(3-fluoroazetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3,5-dimethylpyrazol-1-yl]acetonitrile (PubChem CID 118028833) has the molecular formula C33H32F4N8O3 and a molecular weight of 664.66 g/mol. Its IUPAC name is 2-[4-[5-[2-(3-fluoroazetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3,5-dimethylpyrazol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[5-[2-(3-fluoroazetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3,5-dimethylpyrazol-1-yl]acetonitrile
PubChem CID118028833
Molecular FormulaC33H32F4N8O3
Molecular Weight664.66 g/mol
Exact Mass664.25
IUPAC Name2-[4-[5-[2-(3-fluoroazetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3,5-dimethylpyrazol-1-yl]acetonitrile
SMILESCOc1ncc(-c2c(C)nn(CC#N)c2C)cc1-c1cnc(N2CC(F)C2)nc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C33H32F4N8O3/c1-17-8-21(10-23(9-17)33(35,36)37)29-20(4)44(32(46)48-29)16-27-26(13-40-31(41-27)43-14-24(34)15-43)25-11-22(12-39-30(25)47-5)28-18(2)42-45(7-6-38)19(28)3/h8-13,20,24,29H,7,14-16H2,1-5H3/t20-,29-/m0/s1
InChIKeyWFJUDZRQGAWRET-WRONEBCDSA-N
XLogP6.12
TPSA122.29 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.66
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[5-[2-(3-fluoroazetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3,5-dimethylpyrazol-1-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[2-(3-fluoroazetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3,5-dimethylpyrazol-1-yl]acetonitrile?
The IUPAC name of 2-[4-[5-[2-(3-fluoroazetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3,5-dimethylpyrazol-1-yl]acetonitrile (CID 118028833) is 2-[4-[5-[2-(3-fluoroazetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3,5-dimethylpyrazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-[5-[2-(3-fluoroazetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3,5-dimethylpyrazol-1-yl]acetonitrile?
The canonical SMILES for 2-[4-[5-[2-(3-fluoroazetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3,5-dimethylpyrazol-1-yl]acetonitrile is COc1ncc(-c2c(C)nn(CC#N)c2C)cc1-c1cnc(N2CC(F)C2)nc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C.
What is the InChIKey of 2-[4-[5-[2-(3-fluoroazetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3,5-dimethylpyrazol-1-yl]acetonitrile?
The InChIKey is WFJUDZRQGAWRET-WRONEBCDSA-N. The full InChI is InChI=1S/C33H32F4N8O3/c1-17-8-21(10-23(9-17)33(35,36)37)29-20(4)44(32(46)48-29)16-27-26(13-40-31(41-27)43-14-24(34)15-43)25-11-22(12-39-30(25)47-5)28-18(2)42-45(7-6-38)19(28)3/h8-13,20,24,29H,7,14-16H2,1-5H3/t20-,29-/m0/s1.
What are the key properties of 2-[4-[5-[2-(3-fluoroazetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3,5-dimethylpyrazol-1-yl]acetonitrile?
2-[4-[5-[2-(3-fluoroazetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3,5-dimethylpyrazol-1-yl]acetonitrile has a molecular weight of 664.66 g/mol, XLogP of 6.12, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[2-(3-fluoroazetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3,5-dimethylpyrazol-1-yl]acetonitrile is sourced from PubChem (CID 118028833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).