(4S,5R)-3-[[5-[5-(2,4-dimethyl-1H-pyrrol-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

C32H32F4N6O3 — CID 118028884

IUPAC(4S,5R)-3-[[5-[5-(2,4-dimethyl-1H-pyrrol-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
SMILESCOc1ncc(-c2c(C)c[nH]c2C)cc1-c1cnc(N2CC(F)C2)nc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C32H32F4N6O3/c1-16-6-20(8-22(7-16)32(34,35)36)28-19(4)42(31(43)45-28)15-26-25(12-39-30(40-26)41-13-23(33)14-41)24-9-21(11-38-29(24)44-5)27-17(2)10-37-18(27)3/h6-12,19,23,28,37H,13-15H2,1-5H3/t19-,28-/m0/s1
InChIKeyNHCZAKKKDPEOKR-VKGTZQKMSA-N
MW624.64 g/mol
LogP6.73
Rot. Bonds7

About (4S,5R)-3-[[5-[5-(2,4-dimethyl-1H-pyrrol-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)-3-[[5-[5-(2,4-dimethyl-1H-pyrrol-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 (PubChem CID 118028884) has the molecular formula C32H32F4N6O3 and a molecular weight of 624.64 g/mol. Its IUPAC name is (4S,5R)-3-[[5-[5-(2,4-dimethyl-1H-pyrrol-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.

Molecular Properties

Compound Name(4S,5R)-3-[[5-[5-(2,4-dimethyl-1H-pyrrol-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
PubChem CID118028884
Molecular FormulaC32H32F4N6O3
Molecular Weight624.64 g/mol
Exact Mass624.25
IUPAC Name(4S,5R)-3-[[5-[5-(2,4-dimethyl-1H-pyrrol-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
SMILESCOc1ncc(-c2c(C)c[nH]c2C)cc1-c1cnc(N2CC(F)C2)nc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C32H32F4N6O3/c1-16-6-20(8-22(7-16)32(34,35)36)28-19(4)42(31(43)45-28)15-26-25(12-39-30(40-26)41-13-23(33)14-41)24-9-21(11-38-29(24)44-5)27-17(2)10-37-18(27)3/h6-12,19,23,28,37H,13-15H2,1-5H3/t19-,28-/m0/s1
InChIKeyNHCZAKKKDPEOKR-VKGTZQKMSA-N
XLogP6.73
TPSA96.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.64
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4S,5R)-3-[[5-[5-(2,4-dimethyl-1H-pyrrol-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 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-(3-fluoroazetidin-1-yl)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-dimethyl-1H-pyrrol-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 (CID 118028884) is (4S,5R)-3-[[5-[5-(2,4-dimethyl-1H-pyrrol-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.
What is the SMILES notation for (4S,5R)-3-[[5-[5-(2,4-dimethyl-1H-pyrrol-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?
The canonical SMILES for (4S,5R)-3-[[5-[5-(2,4-dimethyl-1H-pyrrol-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 is COc1ncc(-c2c(C)c[nH]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-[[5-[5-(2,4-dimethyl-1H-pyrrol-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?
The InChIKey is NHCZAKKKDPEOKR-VKGTZQKMSA-N. The full InChI is InChI=1S/C32H32F4N6O3/c1-16-6-20(8-22(7-16)32(34,35)36)28-19(4)42(31(43)45-28)15-26-25(12-39-30(40-26)41-13-23(33)14-41)24-9-21(11-38-29(24)44-5)27-17(2)10-37-18(27)3/h6-12,19,23,28,37H,13-15H2,1-5H3/t19-,28-/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-(3-fluoroazetidin-1-yl)pyrimidin-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-(3-fluoroazetidin-1-yl)pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one has a molecular weight of 624.64 g/mol, XLogP of 6.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-(3-fluoroazetidin-1-yl)pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 118028884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).