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

C32H33F3N6O3 — CID 118028891

IUPAC(4S,5R)-3-[[2-(azetidin-1-yl)-5-[5-(2,4-dimethyl-1H-pyrrol-3-yl)-2-methoxy-3-pyridinyl]pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
SMILESCOc1ncc(-c2c(C)c[nH]c2C)cc1-c1cnc(N2CCC2)nc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C32H33F3N6O3/c1-17-9-21(11-23(10-17)32(33,34)35)28-20(4)41(31(42)44-28)16-26-25(15-38-30(39-26)40-7-6-8-40)24-12-22(14-37-29(24)43-5)27-18(2)13-36-19(27)3/h9-15,20,28,36H,6-8,16H2,1-5H3/t20-,28-/m0/s1
InChIKeySHOUGGUNAQVVII-MMTVBGGISA-N
MW606.65 g/mol
LogP6.78
Rot. Bonds7

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

(4S,5R)-3-[[2-(azetidin-1-yl)-5-[5-(2,4-dimethyl-1H-pyrrol-3-yl)-2-methoxy-3-pyridinyl]pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one (PubChem CID 118028891) has the molecular formula C32H33F3N6O3 and a molecular weight of 606.65 g/mol. Its IUPAC name is (4S,5R)-3-[[2-(azetidin-1-yl)-5-[5-(2,4-dimethyl-1H-pyrrol-3-yl)-2-methoxy-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-(azetidin-1-yl)-5-[5-(2,4-dimethyl-1H-pyrrol-3-yl)-2-methoxy-3-pyridinyl]pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
PubChem CID118028891
Molecular FormulaC32H33F3N6O3
Molecular Weight606.65 g/mol
Exact Mass606.26
IUPAC Name(4S,5R)-3-[[2-(azetidin-1-yl)-5-[5-(2,4-dimethyl-1H-pyrrol-3-yl)-2-methoxy-3-pyridinyl]pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
SMILESCOc1ncc(-c2c(C)c[nH]c2C)cc1-c1cnc(N2CCC2)nc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C32H33F3N6O3/c1-17-9-21(11-23(10-17)32(33,34)35)28-20(4)41(31(42)44-28)16-26-25(15-38-30(39-26)40-7-6-8-40)24-12-22(14-37-29(24)43-5)27-18(2)13-36-19(27)3/h9-15,20,28,36H,6-8,16H2,1-5H3/t20-,28-/m0/s1
InChIKeySHOUGGUNAQVVII-MMTVBGGISA-N
XLogP6.78
TPSA96.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.65
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4S,5R)-3-[[2-(azetidin-1-yl)-5-[5-(2,4-dimethyl-1H-pyrrol-3-yl)-2-methoxy-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-(azetidin-1-yl)-5-[5-(2,4-dimethyl-1H-pyrrol-3-yl)-2-methoxy-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-(azetidin-1-yl)-5-[5-(2,4-dimethyl-1H-pyrrol-3-yl)-2-methoxy-3-pyridinyl]pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one (CID 118028891) is (4S,5R)-3-[[2-(azetidin-1-yl)-5-[5-(2,4-dimethyl-1H-pyrrol-3-yl)-2-methoxy-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-(azetidin-1-yl)-5-[5-(2,4-dimethyl-1H-pyrrol-3-yl)-2-methoxy-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-(azetidin-1-yl)-5-[5-(2,4-dimethyl-1H-pyrrol-3-yl)-2-methoxy-3-pyridinyl]pyrimidin-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(N2CCC2)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-(azetidin-1-yl)-5-[5-(2,4-dimethyl-1H-pyrrol-3-yl)-2-methoxy-3-pyridinyl]pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
The InChIKey is SHOUGGUNAQVVII-MMTVBGGISA-N. The full InChI is InChI=1S/C32H33F3N6O3/c1-17-9-21(11-23(10-17)32(33,34)35)28-20(4)41(31(42)44-28)16-26-25(15-38-30(39-26)40-7-6-8-40)24-12-22(14-37-29(24)43-5)27-18(2)13-36-19(27)3/h9-15,20,28,36H,6-8,16H2,1-5H3/t20-,28-/m0/s1.
What are the key properties of (4S,5R)-3-[[2-(azetidin-1-yl)-5-[5-(2,4-dimethyl-1H-pyrrol-3-yl)-2-methoxy-3-pyridinyl]pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
(4S,5R)-3-[[2-(azetidin-1-yl)-5-[5-(2,4-dimethyl-1H-pyrrol-3-yl)-2-methoxy-3-pyridinyl]pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one has a molecular weight of 606.65 g/mol, XLogP of 6.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3-[[2-(azetidin-1-yl)-5-[5-(2,4-dimethyl-1H-pyrrol-3-yl)-2-methoxy-3-pyridinyl]pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 118028891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).