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

C30H29F4N7O3 — CID 118028821

IUPAC(4S,5R)-3-[[2-(3-fluoroazetidin-1-yl)-5-[2-methoxy-5-(1-methylpyrazol-4-yl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
SMILESCOc1ncc(-c2cnn(C)c2)cc1-c1cnc(N2CC(F)C2)nc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C30H29F4N7O3/c1-16-5-18(7-21(6-16)30(32,33)34)26-17(2)41(29(42)44-26)15-25-24(11-36-28(38-25)40-13-22(31)14-40)23-8-19(9-35-27(23)43-4)20-10-37-39(3)12-20/h5-12,17,22,26H,13-15H2,1-4H3/t17-,26-/m0/s1
InChIKeyNBSIAMCKWDEHKT-QLXKLKPCSA-N
MW611.60 g/mol
LogP5.52
Rot. Bonds7

About (4S,5R)-3-[[2-(3-fluoroazetidin-1-yl)-5-[2-methoxy-5-(1-methylpyrazol-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-methylpyrazol-4-yl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one (PubChem CID 118028821) has the molecular formula C30H29F4N7O3 and a molecular weight of 611.60 g/mol. Its IUPAC name is (4S,5R)-3-[[2-(3-fluoroazetidin-1-yl)-5-[2-methoxy-5-(1-methylpyrazol-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-methylpyrazol-4-yl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
PubChem CID118028821
Molecular FormulaC30H29F4N7O3
Molecular Weight611.60 g/mol
Exact Mass611.23
IUPAC Name(4S,5R)-3-[[2-(3-fluoroazetidin-1-yl)-5-[2-methoxy-5-(1-methylpyrazol-4-yl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
SMILESCOc1ncc(-c2cnn(C)c2)cc1-c1cnc(N2CC(F)C2)nc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C30H29F4N7O3/c1-16-5-18(7-21(6-16)30(32,33)34)26-17(2)41(29(42)44-26)15-25-24(11-36-28(38-25)40-13-22(31)14-40)23-8-19(9-35-27(23)43-4)20-10-37-39(3)12-20/h5-12,17,22,26H,13-15H2,1-4H3/t17-,26-/m0/s1
InChIKeyNBSIAMCKWDEHKT-QLXKLKPCSA-N
XLogP5.52
TPSA98.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.60
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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-methylpyrazol-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-methylpyrazol-4-yl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one (CID 118028821) is (4S,5R)-3-[[2-(3-fluoroazetidin-1-yl)-5-[2-methoxy-5-(1-methylpyrazol-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-methylpyrazol-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-methylpyrazol-4-yl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one is COc1ncc(-c2cnn(C)c2)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-methylpyrazol-4-yl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
The InChIKey is NBSIAMCKWDEHKT-QLXKLKPCSA-N. The full InChI is InChI=1S/C30H29F4N7O3/c1-16-5-18(7-21(6-16)30(32,33)34)26-17(2)41(29(42)44-26)15-25-24(11-36-28(38-25)40-13-22(31)14-40)23-8-19(9-35-27(23)43-4)20-10-37-39(3)12-20/h5-12,17,22,26H,13-15H2,1-4H3/t17-,26-/m0/s1.
What are the key properties of (4S,5R)-3-[[2-(3-fluoroazetidin-1-yl)-5-[2-methoxy-5-(1-methylpyrazol-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-methylpyrazol-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 611.60 g/mol, XLogP of 5.52, 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-methylpyrazol-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 118028821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).