(4S,5R)-3-[[2-(3,3-difluoroazetidin-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

C32H31F5N6O3 — CID 118028887

IUPAC(4S,5R)-3-[[2-(3,3-difluoroazetidin-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(N2CC(F)(F)C2)nc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C32H31F5N6O3/c1-16-6-20(8-22(7-16)32(35,36)37)27-19(4)43(30(44)46-27)13-25-24(12-40-29(41-25)42-14-31(33,34)15-42)23-9-21(11-39-28(23)45-5)26-17(2)10-38-18(26)3/h6-12,19,27,38H,13-15H2,1-5H3/t19-,27-/m0/s1
InChIKeyFOIABISFWPTMEE-PPHZAIPVSA-N
MW642.63 g/mol
LogP7.02
Rot. Bonds7

About (4S,5R)-3-[[2-(3,3-difluoroazetidin-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-(3,3-difluoroazetidin-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 118028887) has the molecular formula C32H31F5N6O3 and a molecular weight of 642.63 g/mol. Its IUPAC name is (4S,5R)-3-[[2-(3,3-difluoroazetidin-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-(3,3-difluoroazetidin-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 CID118028887
Molecular FormulaC32H31F5N6O3
Molecular Weight642.63 g/mol
Exact Mass642.24
IUPAC Name(4S,5R)-3-[[2-(3,3-difluoroazetidin-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(N2CC(F)(F)C2)nc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C32H31F5N6O3/c1-16-6-20(8-22(7-16)32(35,36)37)27-19(4)43(30(44)46-27)13-25-24(12-40-29(41-25)42-14-31(33,34)15-42)23-9-21(11-39-28(23)45-5)26-17(2)10-38-18(26)3/h6-12,19,27,38H,13-15H2,1-5H3/t19-,27-/m0/s1
InChIKeyFOIABISFWPTMEE-PPHZAIPVSA-N
XLogP7.02
TPSA96.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.63
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4S,5R)-3-[[2-(3,3-difluoroazetidin-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-(3,3-difluoroazetidin-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-(3,3-difluoroazetidin-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 118028887) is (4S,5R)-3-[[2-(3,3-difluoroazetidin-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-(3,3-difluoroazetidin-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-(3,3-difluoroazetidin-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(N2CC(F)(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-(3,3-difluoroazetidin-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 FOIABISFWPTMEE-PPHZAIPVSA-N. The full InChI is InChI=1S/C32H31F5N6O3/c1-16-6-20(8-22(7-16)32(35,36)37)27-19(4)43(30(44)46-27)13-25-24(12-40-29(41-25)42-14-31(33,34)15-42)23-9-21(11-39-28(23)45-5)26-17(2)10-38-18(26)3/h6-12,19,27,38H,13-15H2,1-5H3/t19-,27-/m0/s1.
What are the key properties of (4S,5R)-3-[[2-(3,3-difluoroazetidin-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-(3,3-difluoroazetidin-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 642.63 g/mol, XLogP of 7.02, 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-(3,3-difluoroazetidin-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 118028887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).