(4S,5R)-3-[[5-[5-(2,4-dimethyl-1H-pyrrol-3-yl)-2-methoxy-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one

C33H35F3N6O4 — CID 118028890

IUPAC(4S,5R)-3-[[5-[5-(2,4-dimethyl-1H-pyrrol-3-yl)-2-methoxy-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
SMILESCOc1ncc(-c2c(C)c[nH]c2C)cc1-c1cnc(N2CCOCC2)nc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C33H35F3N6O4/c1-18-10-22(12-24(11-18)33(34,35)36)29-21(4)42(32(43)46-29)17-27-26(16-39-31(40-27)41-6-8-45-9-7-41)25-13-23(15-38-30(25)44-5)28-19(2)14-37-20(28)3/h10-16,21,29,37H,6-9,17H2,1-5H3/t21-,29-/m0/s1
InChIKeyBKHWDIDAAIDVCJ-LGGPFLRQSA-N
MW636.68 g/mol
LogP6.40
Rot. Bonds7

About (4S,5R)-3-[[5-[5-(2,4-dimethyl-1H-pyrrol-3-yl)-2-methoxy-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one

(4S,5R)-3-[[5-[5-(2,4-dimethyl-1H-pyrrol-3-yl)-2-methoxy-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one (PubChem CID 118028890) has the molecular formula C33H35F3N6O4 and a molecular weight of 636.68 g/mol. Its IUPAC name is (4S,5R)-3-[[5-[5-(2,4-dimethyl-1H-pyrrol-3-yl)-2-methoxy-3-pyridinyl]-2-morpholin-4-ylpyrimidin-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-dimethyl-1H-pyrrol-3-yl)-2-methoxy-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
PubChem CID118028890
Molecular FormulaC33H35F3N6O4
Molecular Weight636.68 g/mol
Exact Mass636.27
IUPAC Name(4S,5R)-3-[[5-[5-(2,4-dimethyl-1H-pyrrol-3-yl)-2-methoxy-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
SMILESCOc1ncc(-c2c(C)c[nH]c2C)cc1-c1cnc(N2CCOCC2)nc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C33H35F3N6O4/c1-18-10-22(12-24(11-18)33(34,35)36)29-21(4)42(32(43)46-29)17-27-26(16-39-31(40-27)41-6-8-45-9-7-41)25-13-23(15-38-30(25)44-5)28-19(2)14-37-20(28)3/h10-16,21,29,37H,6-9,17H2,1-5H3/t21-,29-/m0/s1
InChIKeyBKHWDIDAAIDVCJ-LGGPFLRQSA-N
XLogP6.40
TPSA105.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.68
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4S,5R)-3-[[5-[5-(2,4-dimethyl-1H-pyrrol-3-yl)-2-methoxy-3-pyridinyl]-2-morpholin-4-ylpyrimidin-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-dimethyl-1H-pyrrol-3-yl)-2-methoxy-3-pyridinyl]-2-morpholin-4-ylpyrimidin-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-dimethyl-1H-pyrrol-3-yl)-2-methoxy-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one (CID 118028890) is (4S,5R)-3-[[5-[5-(2,4-dimethyl-1H-pyrrol-3-yl)-2-methoxy-3-pyridinyl]-2-morpholin-4-ylpyrimidin-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-dimethyl-1H-pyrrol-3-yl)-2-methoxy-3-pyridinyl]-2-morpholin-4-ylpyrimidin-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-dimethyl-1H-pyrrol-3-yl)-2-methoxy-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one is COc1ncc(-c2c(C)c[nH]c2C)cc1-c1cnc(N2CCOCC2)nc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C.
What is the InChIKey of (4S,5R)-3-[[5-[5-(2,4-dimethyl-1H-pyrrol-3-yl)-2-methoxy-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
The InChIKey is BKHWDIDAAIDVCJ-LGGPFLRQSA-N. The full InChI is InChI=1S/C33H35F3N6O4/c1-18-10-22(12-24(11-18)33(34,35)36)29-21(4)42(32(43)46-29)17-27-26(16-39-31(40-27)41-6-8-45-9-7-41)25-13-23(15-38-30(25)44-5)28-19(2)14-37-20(28)3/h10-16,21,29,37H,6-9,17H2,1-5H3/t21-,29-/m0/s1.
What are the key properties of (4S,5R)-3-[[5-[5-(2,4-dimethyl-1H-pyrrol-3-yl)-2-methoxy-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
(4S,5R)-3-[[5-[5-(2,4-dimethyl-1H-pyrrol-3-yl)-2-methoxy-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one has a molecular weight of 636.68 g/mol, XLogP of 6.40, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3-[[5-[5-(2,4-dimethyl-1H-pyrrol-3-yl)-2-methoxy-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 118028890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).