(4S,5R)-3-[[5-[5-(3,5-dimethyl-1-propylpyrazol-4-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

C34H37F4N7O3 — CID 118028831

IUPAC(4S,5R)-3-[[5-[5-(3,5-dimethyl-1-propylpyrazol-4-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
SMILESCCCn1nc(C)c(-c2cnc(OC)c(-c3cnc(N4CC(F)C4)nc3CN3C(=O)O[C@H](c4cc(C)cc(C(F)(F)F)c4)[C@@H]3C)c2)c1C
InChIInChI=1S/C34H37F4N7O3/c1-7-8-45-20(4)29(19(3)42-45)23-12-26(31(47-6)39-13-23)27-14-40-32(43-15-25(35)16-43)41-28(27)17-44-21(5)30(48-33(44)46)22-9-18(2)10-24(11-22)34(36,37)38/h9-14,21,25,30H,7-8,15-17H2,1-6H3/t21-,30-/m0/s1
InChIKeyLCIFPKDSAGHPNZ-JRPXNJEYSA-N
MW667.71 g/mol
LogP7.00
Rot. Bonds9

About (4S,5R)-3-[[5-[5-(3,5-dimethyl-1-propylpyrazol-4-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-(3,5-dimethyl-1-propylpyrazol-4-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 118028831) has the molecular formula C34H37F4N7O3 and a molecular weight of 667.71 g/mol. Its IUPAC name is (4S,5R)-3-[[5-[5-(3,5-dimethyl-1-propylpyrazol-4-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-(3,5-dimethyl-1-propylpyrazol-4-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 CID118028831
Molecular FormulaC34H37F4N7O3
Molecular Weight667.71 g/mol
Exact Mass667.29
IUPAC Name(4S,5R)-3-[[5-[5-(3,5-dimethyl-1-propylpyrazol-4-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
SMILESCCCn1nc(C)c(-c2cnc(OC)c(-c3cnc(N4CC(F)C4)nc3CN3C(=O)O[C@H](c4cc(C)cc(C(F)(F)F)c4)[C@@H]3C)c2)c1C
InChIInChI=1S/C34H37F4N7O3/c1-7-8-45-20(4)29(19(3)42-45)23-12-26(31(47-6)39-13-23)27-14-40-32(43-15-25(35)16-43)41-28(27)17-44-21(5)30(48-33(44)46)22-9-18(2)10-24(11-22)34(36,37)38/h9-14,21,25,30H,7-8,15-17H2,1-6H3/t21-,30-/m0/s1
InChIKeyLCIFPKDSAGHPNZ-JRPXNJEYSA-N
XLogP7.00
TPSA98.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.71
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (4S,5R)-3-[[5-[5-(3,5-dimethyl-1-propylpyrazol-4-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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Related Compounds

(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(dimethylamino)-5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)pyrimidin-4-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 71525923
(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(dimethylamino)-5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)pyrimidin-4-yl]-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 71526015
(4S,5R)-5-[3,5-Bis(trifluoromethyl)phenyl]-3-({5-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methoxypyridin-3-yl]-2-(3-fluoroazetidin-1-yl)pyrimidin-4-yl}methyl)-4-methyl-1,3-oxazolidin-2-one
CID 71812193
(4S,5R)-3-[[2-(azetidin-1-yl)-5-(2-methoxy-5-propan-2-ylpyridin-3-yl)pyrimidin-4-yl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
CID 72188768
5-(4-{5-[4-({(4S,5R)-5-[3,5-Bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl}methyl)-2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-6-methoxypyridin-3-yl}-3,5-dimethylphenyl)-1,3,4-oxadiazol-2(3H)-one
CID 72188769
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-(2-methoxy-5-propan-2-ylpyridin-3-yl)-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 72188770
5-(4-{5-[4-({(4S,5R)-5-[3,5-Bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl}methyl)-2-(morpholin-4-yl)pyrimidin-5-yl]-6-methoxypyridin-3-yl}-3,5-dimethylphenyl)-1,3,4-oxadiazol-2(3H)-one
CID 72189071
5-(4-{5-[4-({(4S,5R)-5-[3,5-Bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl}methyl)-2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-6-methoxypyridin-3-yl}-3-methylphenyl)-1,3,4-oxadiazol-2(3H)-one
CID 72189374
5-(4-{5-[4-({(4S,5R)-5-[3,5-Bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl}methyl)-2-(morpholin-4-yl)pyrimidin-5-yl]-6-methoxypyridin-3-yl}-3-methylphenyl)-1,3,4-oxadiazol-2(3H)-one
CID 72189375
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(3-fluoroazetidin-1-yl)-5-[2-methoxy-5-(1,3,5-trimethylpyrazol-4-yl)pyridin-3-yl]pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 72191527
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(3-fluoroazetidin-1-yl)-5-[2-methoxy-5-(trifluoromethyl)pyridin-3-yl]pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 72191834
(4S,5R)-5-[3,5-Bis(trifluoromethyl)phenyl]-3-{[5-(5-chloro-2-methoxypyridin-3-yl)-2-(morpholin-4-yl)pyrimidin-4-yl]methyl}-4-methyl-1,3-oxazolidin-2-one
CID 72191835

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-[[5-[5-(3,5-dimethyl-1-propylpyrazol-4-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-(3,5-dimethyl-1-propylpyrazol-4-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 118028831) is (4S,5R)-3-[[5-[5-(3,5-dimethyl-1-propylpyrazol-4-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-(3,5-dimethyl-1-propylpyrazol-4-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-(3,5-dimethyl-1-propylpyrazol-4-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 CCCn1nc(C)c(-c2cnc(OC)c(-c3cnc(N4CC(F)C4)nc3CN3C(=O)O[C@H](c4cc(C)cc(C(F)(F)F)c4)[C@@H]3C)c2)c1C.
What is the InChIKey of (4S,5R)-3-[[5-[5-(3,5-dimethyl-1-propylpyrazol-4-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 LCIFPKDSAGHPNZ-JRPXNJEYSA-N. The full InChI is InChI=1S/C34H37F4N7O3/c1-7-8-45-20(4)29(19(3)42-45)23-12-26(31(47-6)39-13-23)27-14-40-32(43-15-25(35)16-43)41-28(27)17-44-21(5)30(48-33(44)46)22-9-18(2)10-24(11-22)34(36,37)38/h9-14,21,25,30H,7-8,15-17H2,1-6H3/t21-,30-/m0/s1.
What are the key properties of (4S,5R)-3-[[5-[5-(3,5-dimethyl-1-propylpyrazol-4-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-(3,5-dimethyl-1-propylpyrazol-4-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 667.71 g/mol, XLogP of 7.00, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3-[[5-[5-(3,5-dimethyl-1-propylpyrazol-4-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 118028831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).