(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(3-fluoroazetidin-1-yl)-5-[2-methoxy-5-(1-methylpyrazol-4-yl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one

C30H26F7N7O3 — CID 118030753

IUPAC(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(3-fluoroazetidin-1-yl)-5-[2-methoxy-5-(1-methylpyrazol-4-yl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCOc1ncc(-c2cnn(C)c2)cc1-c1cnc(N2CC(F)C2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C30H26F7N7O3/c1-15-25(16-4-19(29(32,33)34)7-20(5-16)30(35,36)37)47-28(45)44(15)14-24-23(10-39-27(41-24)43-12-21(31)13-43)22-6-17(8-38-26(22)46-3)18-9-40-42(2)11-18/h4-11,15,21,25H,12-14H2,1-3H3/t15-,25-/m0/s1
InChIKeyWEWFAOWVSPVBTA-MQNRADLISA-N
MW665.57 g/mol
LogP6.23
Rot. Bonds7

About (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(3-fluoroazetidin-1-yl)-5-[2-methoxy-5-(1-methylpyrazol-4-yl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(3-fluoroazetidin-1-yl)-5-[2-methoxy-5-(1-methylpyrazol-4-yl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 118030753) has the molecular formula C30H26F7N7O3 and a molecular weight of 665.57 g/mol. Its IUPAC name is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(3-fluoroazetidin-1-yl)-5-[2-methoxy-5-(1-methylpyrazol-4-yl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(3-fluoroazetidin-1-yl)-5-[2-methoxy-5-(1-methylpyrazol-4-yl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
PubChem CID118030753
Molecular FormulaC30H26F7N7O3
Molecular Weight665.57 g/mol
Exact Mass665.20
IUPAC Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(3-fluoroazetidin-1-yl)-5-[2-methoxy-5-(1-methylpyrazol-4-yl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCOc1ncc(-c2cnn(C)c2)cc1-c1cnc(N2CC(F)C2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C30H26F7N7O3/c1-15-25(16-4-19(29(32,33)34)7-20(5-16)30(35,36)37)47-28(45)44(15)14-24-23(10-39-27(41-24)43-12-21(31)13-43)22-6-17(8-38-26(22)46-3)18-9-40-42(2)11-18/h4-11,15,21,25H,12-14H2,1-3H3/t15-,25-/m0/s1
InChIKeyWEWFAOWVSPVBTA-MQNRADLISA-N
XLogP6.23
TPSA98.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.57
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(3-fluoroazetidin-1-yl)-5-[2-methoxy-5-(1-methylpyrazol-4-yl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(3-fluoroazetidin-1-yl)-5-[2-methoxy-5-(1-methylpyrazol-4-yl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(3-fluoroazetidin-1-yl)-5-[2-methoxy-5-(1-methylpyrazol-4-yl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one (CID 118030753) is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(3-fluoroazetidin-1-yl)-5-[2-methoxy-5-(1-methylpyrazol-4-yl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(3-fluoroazetidin-1-yl)-5-[2-methoxy-5-(1-methylpyrazol-4-yl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(3-fluoroazetidin-1-yl)-5-[2-methoxy-5-(1-methylpyrazol-4-yl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one is COc1ncc(-c2cnn(C)c2)cc1-c1cnc(N2CC(F)C2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C.
What is the InChIKey of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(3-fluoroazetidin-1-yl)-5-[2-methoxy-5-(1-methylpyrazol-4-yl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is WEWFAOWVSPVBTA-MQNRADLISA-N. The full InChI is InChI=1S/C30H26F7N7O3/c1-15-25(16-4-19(29(32,33)34)7-20(5-16)30(35,36)37)47-28(45)44(15)14-24-23(10-39-27(41-24)43-12-21(31)13-43)22-6-17(8-38-26(22)46-3)18-9-40-42(2)11-18/h4-11,15,21,25H,12-14H2,1-3H3/t15-,25-/m0/s1.
What are the key properties of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(3-fluoroazetidin-1-yl)-5-[2-methoxy-5-(1-methylpyrazol-4-yl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one?
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(3-fluoroazetidin-1-yl)-5-[2-methoxy-5-(1-methylpyrazol-4-yl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 665.57 g/mol, XLogP of 6.23, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(3-fluoroazetidin-1-yl)-5-[2-methoxy-5-(1-methylpyrazol-4-yl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 118030753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).