(4R,6R)-4-hydroxy-6-[2-[1-(2-methoxypyrimidin-4-yl)-3-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]oxan-2-one

C25H27F3N4O4 — CID 11504319

IUPAC(4R,6R)-4-hydroxy-6-[2-[1-(2-methoxypyrimidin-4-yl)-3-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]oxan-2-one
SMILESCOc1nccc(-n2nc(C(C)C)c(CC[C@@H]3C[C@@H](O)CC(=O)O3)c2-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C25H27F3N4O4/c1-14(2)22-19(8-7-18-12-17(33)13-21(34)36-18)23(15-5-4-6-16(11-15)25(26,27)28)32(31-22)20-9-10-29-24(30-20)35-3/h4-6,9-11,14,17-18,33H,7-8,12-13H2,1-3H3/t17-,18-/m1/s1
InChIKeyQUMTXNAKJUNWQH-QZTJIDSGSA-N
MW504.51 g/mol
LogP4.48
Rot. Bonds7

About (4R,6R)-4-hydroxy-6-[2-[1-(2-methoxypyrimidin-4-yl)-3-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]oxan-2-one

(4R,6R)-4-hydroxy-6-[2-[1-(2-methoxypyrimidin-4-yl)-3-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]oxan-2-one (PubChem CID 11504319) has the molecular formula C25H27F3N4O4 and a molecular weight of 504.51 g/mol. Its IUPAC name is (4R,6R)-4-hydroxy-6-[2-[1-(2-methoxypyrimidin-4-yl)-3-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]oxan-2-one.

Molecular Properties

Compound Name(4R,6R)-4-hydroxy-6-[2-[1-(2-methoxypyrimidin-4-yl)-3-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]oxan-2-one
PubChem CID11504319
Molecular FormulaC25H27F3N4O4
Molecular Weight504.51 g/mol
Exact Mass504.20
IUPAC Name(4R,6R)-4-hydroxy-6-[2-[1-(2-methoxypyrimidin-4-yl)-3-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]oxan-2-one
SMILESCOc1nccc(-n2nc(C(C)C)c(CC[C@@H]3C[C@@H](O)CC(=O)O3)c2-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C25H27F3N4O4/c1-14(2)22-19(8-7-18-12-17(33)13-21(34)36-18)23(15-5-4-6-16(11-15)25(26,27)28)32(31-22)20-9-10-29-24(30-20)35-3/h4-6,9-11,14,17-18,33H,7-8,12-13H2,1-3H3/t17-,18-/m1/s1
InChIKeyQUMTXNAKJUNWQH-QZTJIDSGSA-N
XLogP4.48
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.51
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4R,6R)-4-hydroxy-6-[2-[1-(2-methoxypyrimidin-4-yl)-3-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]oxan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,6R)-4-hydroxy-6-[2-[1-(2-methoxypyrimidin-4-yl)-3-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]oxan-2-one?
The IUPAC name of (4R,6R)-4-hydroxy-6-[2-[1-(2-methoxypyrimidin-4-yl)-3-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]oxan-2-one (CID 11504319) is (4R,6R)-4-hydroxy-6-[2-[1-(2-methoxypyrimidin-4-yl)-3-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]oxan-2-one.
What is the SMILES notation for (4R,6R)-4-hydroxy-6-[2-[1-(2-methoxypyrimidin-4-yl)-3-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]oxan-2-one?
The canonical SMILES for (4R,6R)-4-hydroxy-6-[2-[1-(2-methoxypyrimidin-4-yl)-3-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]oxan-2-one is COc1nccc(-n2nc(C(C)C)c(CC[C@@H]3C[C@@H](O)CC(=O)O3)c2-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of (4R,6R)-4-hydroxy-6-[2-[1-(2-methoxypyrimidin-4-yl)-3-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]oxan-2-one?
The InChIKey is QUMTXNAKJUNWQH-QZTJIDSGSA-N. The full InChI is InChI=1S/C25H27F3N4O4/c1-14(2)22-19(8-7-18-12-17(33)13-21(34)36-18)23(15-5-4-6-16(11-15)25(26,27)28)32(31-22)20-9-10-29-24(30-20)35-3/h4-6,9-11,14,17-18,33H,7-8,12-13H2,1-3H3/t17-,18-/m1/s1.
What are the key properties of (4R,6R)-4-hydroxy-6-[2-[1-(2-methoxypyrimidin-4-yl)-3-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]oxan-2-one?
(4R,6R)-4-hydroxy-6-[2-[1-(2-methoxypyrimidin-4-yl)-3-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]oxan-2-one has a molecular weight of 504.51 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R)-4-hydroxy-6-[2-[1-(2-methoxypyrimidin-4-yl)-3-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]oxan-2-one is sourced from PubChem (CID 11504319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).