(4S,5R)-3-[[2-(3-fluoroazetidin-1-yl)-5-[2-methoxy-5-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one

C32H33F4N7O3 — CID 118028820

IUPAC(4S,5R)-3-[[2-(3-fluoroazetidin-1-yl)-5-[2-methoxy-5-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
SMILESCOc1ncc(-c2c(C)nn(C)c2C)cc1-c1cnc(N2CC(F)C2)nc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C32H33F4N7O3/c1-16-7-20(9-22(8-16)32(34,35)36)28-19(4)43(31(44)46-28)15-26-25(12-38-30(39-26)42-13-23(33)14-42)24-10-21(11-37-29(24)45-6)27-17(2)40-41(5)18(27)3/h7-12,19,23,28H,13-15H2,1-6H3/t19-,28-/m0/s1
InChIKeyAKHHDCHOVRSGPY-VKGTZQKMSA-N
MW639.65 g/mol
LogP6.13
Rot. Bonds7

About (4S,5R)-3-[[2-(3-fluoroazetidin-1-yl)-5-[2-methoxy-5-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one

(4S,5R)-3-[[2-(3-fluoroazetidin-1-yl)-5-[2-methoxy-5-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one (PubChem CID 118028820) has the molecular formula C32H33F4N7O3 and a molecular weight of 639.65 g/mol. Its IUPAC name is (4S,5R)-3-[[2-(3-fluoroazetidin-1-yl)-5-[2-methoxy-5-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-3-[[2-(3-fluoroazetidin-1-yl)-5-[2-methoxy-5-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
PubChem CID118028820
Molecular FormulaC32H33F4N7O3
Molecular Weight639.65 g/mol
Exact Mass639.26
IUPAC Name(4S,5R)-3-[[2-(3-fluoroazetidin-1-yl)-5-[2-methoxy-5-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
SMILESCOc1ncc(-c2c(C)nn(C)c2C)cc1-c1cnc(N2CC(F)C2)nc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C32H33F4N7O3/c1-16-7-20(9-22(8-16)32(34,35)36)28-19(4)43(31(44)46-28)15-26-25(12-38-30(39-26)42-13-23(33)14-42)24-10-21(11-37-29(24)45-6)27-17(2)40-41(5)18(27)3/h7-12,19,23,28H,13-15H2,1-6H3/t19-,28-/m0/s1
InChIKeyAKHHDCHOVRSGPY-VKGTZQKMSA-N
XLogP6.13
TPSA98.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.65
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-[[2-(3-fluoroazetidin-1-yl)-5-[2-methoxy-5-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-3-[[2-(3-fluoroazetidin-1-yl)-5-[2-methoxy-5-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one (CID 118028820) is (4S,5R)-3-[[2-(3-fluoroazetidin-1-yl)-5-[2-methoxy-5-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-3-[[2-(3-fluoroazetidin-1-yl)-5-[2-methoxy-5-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-3-[[2-(3-fluoroazetidin-1-yl)-5-[2-methoxy-5-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one is COc1ncc(-c2c(C)nn(C)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 (4S,5R)-3-[[2-(3-fluoroazetidin-1-yl)-5-[2-methoxy-5-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
The InChIKey is AKHHDCHOVRSGPY-VKGTZQKMSA-N. The full InChI is InChI=1S/C32H33F4N7O3/c1-16-7-20(9-22(8-16)32(34,35)36)28-19(4)43(31(44)46-28)15-26-25(12-38-30(39-26)42-13-23(33)14-42)24-10-21(11-37-29(24)45-6)27-17(2)40-41(5)18(27)3/h7-12,19,23,28H,13-15H2,1-6H3/t19-,28-/m0/s1.
What are the key properties of (4S,5R)-3-[[2-(3-fluoroazetidin-1-yl)-5-[2-methoxy-5-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
(4S,5R)-3-[[2-(3-fluoroazetidin-1-yl)-5-[2-methoxy-5-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one has a molecular weight of 639.65 g/mol, XLogP of 6.13, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3-[[2-(3-fluoroazetidin-1-yl)-5-[2-methoxy-5-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 118028820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).