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

C88H89F12N15O10 — CID 157160093

IUPAC(4S,5R)-3-[[5-[5-(2,4-dimethylfuran-3-yl)-2-methoxy-3-pyridinyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;(4S,5R)-5-(3,5-dimethylphenyl)-3-[[2-(3-fluoroazetidin-1-yl)-5-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one;(4S,5R)-3-[[2-(3-fluoroazetidin-1-yl)-5-(2-methoxy-5-propyl-3-pyridinyl)pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
SMILESCCCc1cnc(OC)c(-c2cnc(N3CC(F)C3)nc2CN2C(=O)O[C@H](c3cc(C)cc(C(F)(F)F)c3)[C@@H]2C)c1.COc1ncc(-c2c(C)coc2C)cc1-c1cnc(N2CC(F)C2)nc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C.COc1ncc(C(F)(F)F)cc1-c1cnc(N2CC(F)C2)nc1CN1C(=O)O[C@H](c2cc(C)cc(C)c2)[C@@H]1C
InChIInChI=1S/C32H31F4N5O4.C29H31F4N5O3.C27H27F4N5O3/c1-16-6-20(8-22(7-16)32(34,35)36)28-18(3)41(31(42)45-28)14-26-25(11-38-30(39-26)40-12-23(33)13-40)24-9-21(10-37-29(24)43-5)27-17(2)15-44-19(27)4;1-5-6-18-9-22(26(40-4)34-11-18)23-12-35-27(37-13-21(30)14-37)36-24(23)15-38-17(3)25(41-28(38)39)19-7-16(2)8-20(10-19)29(31,32)33;1-14-5-15(2)7-17(6-14)23-16(3)36(26(37)39-23)13-22-21(10-33-25(34-22)35-11-19(28)12-35)20-8-18(27(29,30)31)9-32-24(20)38-4/h6-11,15,18,23,28H,12-14H2,1-5H3;7-12,17,21,25H,5-6,13-15H2,1-4H3;5-10,16,19,23H,11-13H2,1-4H3/t18-,28-;17-,25-;16-,23-/m000/s1
InChIKeyAMGRCFDVPAQELM-PAECOLFYSA-N
MW1744.75 g/mol
LogP18.48
Rot. Bonds21

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

(4S,5R)-3-[[5-[5-(2,4-dimethylfuran-3-yl)-2-methoxy-3-pyridinyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;(4S,5R)-5-(3,5-dimethylphenyl)-3-[[2-(3-fluoroazetidin-1-yl)-5-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one;(4S,5R)-3-[[2-(3-fluoroazetidin-1-yl)-5-(2-methoxy-5-propyl-3-pyridinyl)pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one (PubChem CID 157160093) has the molecular formula C88H89F12N15O10 and a molecular weight of 1744.75 g/mol. Its IUPAC name is (4S,5R)-3-[[5-[5-(2,4-dimethylfuran-3-yl)-2-methoxy-3-pyridinyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;(4S,5R)-5-(3,5-dimethylphenyl)-3-[[2-(3-fluoroazetidin-1-yl)-5-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one;(4S,5R)-3-[[2-(3-fluoroazetidin-1-yl)-5-(2-methoxy-5-propyl-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-[[5-[5-(2,4-dimethylfuran-3-yl)-2-methoxy-3-pyridinyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;(4S,5R)-5-(3,5-dimethylphenyl)-3-[[2-(3-fluoroazetidin-1-yl)-5-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one;(4S,5R)-3-[[2-(3-fluoroazetidin-1-yl)-5-(2-methoxy-5-propyl-3-pyridinyl)pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
PubChem CID157160093
Molecular FormulaC88H89F12N15O10
Molecular Weight1744.75 g/mol
Exact Mass1743.67
IUPAC Name(4S,5R)-3-[[5-[5-(2,4-dimethylfuran-3-yl)-2-methoxy-3-pyridinyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;(4S,5R)-5-(3,5-dimethylphenyl)-3-[[2-(3-fluoroazetidin-1-yl)-5-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one;(4S,5R)-3-[[2-(3-fluoroazetidin-1-yl)-5-(2-methoxy-5-propyl-3-pyridinyl)pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
SMILESCCCc1cnc(OC)c(-c2cnc(N3CC(F)C3)nc2CN2C(=O)O[C@H](c3cc(C)cc(C(F)(F)F)c3)[C@@H]2C)c1.COc1ncc(-c2c(C)coc2C)cc1-c1cnc(N2CC(F)C2)nc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C.COc1ncc(C(F)(F)F)cc1-c1cnc(N2CC(F)C2)nc1CN1C(=O)O[C@H](c2cc(C)cc(C)c2)[C@@H]1C
InChIInChI=1S/C32H31F4N5O4.C29H31F4N5O3.C27H27F4N5O3/c1-16-6-20(8-22(7-16)32(34,35)36)28-18(3)41(31(42)45-28)14-26-25(11-38-30(39-26)40-12-23(33)13-40)24-9-21(10-37-29(24)43-5)27-17(2)15-44-19(27)4;1-5-6-18-9-22(26(40-4)34-11-18)23-12-35-27(37-13-21(30)14-37)36-24(23)15-38-17(3)25(41-28(38)39)19-7-16(2)8-20(10-19)29(31,32)33;1-14-5-15(2)7-17(6-14)23-16(3)36(26(37)39-23)13-22-21(10-33-25(34-22)35-11-19(28)12-35)20-8-18(27(29,30)31)9-32-24(20)38-4/h6-11,15,18,23,28H,12-14H2,1-5H3;7-12,17,21,25H,5-6,13-15H2,1-4H3;5-10,16,19,23H,11-13H2,1-4H3/t18-,28-;17-,25-;16-,23-/m000/s1
InChIKeyAMGRCFDVPAQELM-PAECOLFYSA-N
XLogP18.48
TPSA255.18 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds21
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001744.75
LogP ≤ 518.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (4S,5R)-3-[[5-[5-(2,4-dimethylfuran-3-yl)-2-methoxy-3-pyridinyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;(4S,5R)-5-(3,5-dimethylphenyl)-3-[[2-(3-fluoroazetidin-1-yl)-5-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one;(4S,5R)-3-[[2-(3-fluoroazetidin-1-yl)-5-(2-methoxy-5-propyl-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-[[5-[5-(2,4-dimethylfuran-3-yl)-2-methoxy-3-pyridinyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;(4S,5R)-5-(3,5-dimethylphenyl)-3-[[2-(3-fluoroazetidin-1-yl)-5-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one;(4S,5R)-3-[[2-(3-fluoroazetidin-1-yl)-5-(2-methoxy-5-propyl-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-[[5-[5-(2,4-dimethylfuran-3-yl)-2-methoxy-3-pyridinyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;(4S,5R)-5-(3,5-dimethylphenyl)-3-[[2-(3-fluoroazetidin-1-yl)-5-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one;(4S,5R)-3-[[2-(3-fluoroazetidin-1-yl)-5-(2-methoxy-5-propyl-3-pyridinyl)pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one (CID 157160093) is (4S,5R)-3-[[5-[5-(2,4-dimethylfuran-3-yl)-2-methoxy-3-pyridinyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;(4S,5R)-5-(3,5-dimethylphenyl)-3-[[2-(3-fluoroazetidin-1-yl)-5-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one;(4S,5R)-3-[[2-(3-fluoroazetidin-1-yl)-5-(2-methoxy-5-propyl-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-[[5-[5-(2,4-dimethylfuran-3-yl)-2-methoxy-3-pyridinyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;(4S,5R)-5-(3,5-dimethylphenyl)-3-[[2-(3-fluoroazetidin-1-yl)-5-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one;(4S,5R)-3-[[2-(3-fluoroazetidin-1-yl)-5-(2-methoxy-5-propyl-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-[[5-[5-(2,4-dimethylfuran-3-yl)-2-methoxy-3-pyridinyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;(4S,5R)-5-(3,5-dimethylphenyl)-3-[[2-(3-fluoroazetidin-1-yl)-5-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one;(4S,5R)-3-[[2-(3-fluoroazetidin-1-yl)-5-(2-methoxy-5-propyl-3-pyridinyl)pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one is CCCc1cnc(OC)c(-c2cnc(N3CC(F)C3)nc2CN2C(=O)O[C@H](c3cc(C)cc(C(F)(F)F)c3)[C@@H]2C)c1.COc1ncc(-c2c(C)coc2C)cc1-c1cnc(N2CC(F)C2)nc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C.COc1ncc(C(F)(F)F)cc1-c1cnc(N2CC(F)C2)nc1CN1C(=O)O[C@H](c2cc(C)cc(C)c2)[C@@H]1C.
What is the InChIKey of (4S,5R)-3-[[5-[5-(2,4-dimethylfuran-3-yl)-2-methoxy-3-pyridinyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;(4S,5R)-5-(3,5-dimethylphenyl)-3-[[2-(3-fluoroazetidin-1-yl)-5-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one;(4S,5R)-3-[[2-(3-fluoroazetidin-1-yl)-5-(2-methoxy-5-propyl-3-pyridinyl)pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
The InChIKey is AMGRCFDVPAQELM-PAECOLFYSA-N. The full InChI is InChI=1S/C32H31F4N5O4.C29H31F4N5O3.C27H27F4N5O3/c1-16-6-20(8-22(7-16)32(34,35)36)28-18(3)41(31(42)45-28)14-26-25(11-38-30(39-26)40-12-23(33)13-40)24-9-21(10-37-29(24)43-5)27-17(2)15-44-19(27)4;1-5-6-18-9-22(26(40-4)34-11-18)23-12-35-27(37-13-21(30)14-37)36-24(23)15-38-17(3)25(41-28(38)39)19-7-16(2)8-20(10-19)29(31,32)33;1-14-5-15(2)7-17(6-14)23-16(3)36(26(37)39-23)13-22-21(10-33-25(34-22)35-11-19(28)12-35)20-8-18(27(29,30)31)9-32-24(20)38-4/h6-11,15,18,23,28H,12-14H2,1-5H3;7-12,17,21,25H,5-6,13-15H2,1-4H3;5-10,16,19,23H,11-13H2,1-4H3/t18-,28-;17-,25-;16-,23-/m000/s1.
What are the key properties of (4S,5R)-3-[[5-[5-(2,4-dimethylfuran-3-yl)-2-methoxy-3-pyridinyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;(4S,5R)-5-(3,5-dimethylphenyl)-3-[[2-(3-fluoroazetidin-1-yl)-5-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one;(4S,5R)-3-[[2-(3-fluoroazetidin-1-yl)-5-(2-methoxy-5-propyl-3-pyridinyl)pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
(4S,5R)-3-[[5-[5-(2,4-dimethylfuran-3-yl)-2-methoxy-3-pyridinyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;(4S,5R)-5-(3,5-dimethylphenyl)-3-[[2-(3-fluoroazetidin-1-yl)-5-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one;(4S,5R)-3-[[2-(3-fluoroazetidin-1-yl)-5-(2-methoxy-5-propyl-3-pyridinyl)pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one has a molecular weight of 1744.75 g/mol, XLogP of 18.48, 21 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3-[[5-[5-(2,4-dimethylfuran-3-yl)-2-methoxy-3-pyridinyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;(4S,5R)-5-(3,5-dimethylphenyl)-3-[[2-(3-fluoroazetidin-1-yl)-5-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one;(4S,5R)-3-[[2-(3-fluoroazetidin-1-yl)-5-(2-methoxy-5-propyl-3-pyridinyl)pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 157160093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).