ethyl 2-[(4R,6S)-6-[2-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

C32H32F3N5O4 — CID 69265260

IUPACethyl 2-[(4R,6S)-6-[2-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
SMILESCCOC(=O)C[C@H]1C[C@@H](C=Cc2cnn(-c3ccnc(Nc4ccccc4)n3)c2-c2cccc(C(F)(F)F)c2)OC(C)(C)O1
InChIInChI=1S/C32H32F3N5O4/c1-4-42-28(41)19-26-18-25(43-31(2,3)44-26)14-13-22-20-37-40(29(22)21-9-8-10-23(17-21)32(33,34)35)27-15-16-36-30(39-27)38-24-11-6-5-7-12-24/h5-17,20,25-26H,4,18-19H2,1-3H3,(H,36,38,39)/t25-,26-/m1/s1
InChIKeyVZMJQACIJBFWSR-CLJLJLNGSA-N
MW607.63 g/mol
LogP6.97
Rot. Bonds9

About ethyl 2-[(4R,6S)-6-[2-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

ethyl 2-[(4R,6S)-6-[2-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate (PubChem CID 69265260) has the molecular formula C32H32F3N5O4 and a molecular weight of 607.63 g/mol. Its IUPAC name is ethyl 2-[(4R,6S)-6-[2-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4R,6S)-6-[2-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
PubChem CID69265260
Molecular FormulaC32H32F3N5O4
Molecular Weight607.63 g/mol
Exact Mass607.24
IUPAC Nameethyl 2-[(4R,6S)-6-[2-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
SMILESCCOC(=O)C[C@H]1C[C@@H](C=Cc2cnn(-c3ccnc(Nc4ccccc4)n3)c2-c2cccc(C(F)(F)F)c2)OC(C)(C)O1
InChIInChI=1S/C32H32F3N5O4/c1-4-42-28(41)19-26-18-25(43-31(2,3)44-26)14-13-22-20-37-40(29(22)21-9-8-10-23(17-21)32(33,34)35)27-15-16-36-30(39-27)38-24-11-6-5-7-12-24/h5-17,20,25-26H,4,18-19H2,1-3H3,(H,36,38,39)/t25-,26-/m1/s1
InChIKeyVZMJQACIJBFWSR-CLJLJLNGSA-N
XLogP6.97
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.63
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[(4R,6S)-6-[2-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4R,6S)-6-[2-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The IUPAC name of ethyl 2-[(4R,6S)-6-[2-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate (CID 69265260) is ethyl 2-[(4R,6S)-6-[2-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate.
What is the SMILES notation for ethyl 2-[(4R,6S)-6-[2-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The canonical SMILES for ethyl 2-[(4R,6S)-6-[2-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate is CCOC(=O)C[C@H]1C[C@@H](C=Cc2cnn(-c3ccnc(Nc4ccccc4)n3)c2-c2cccc(C(F)(F)F)c2)OC(C)(C)O1.
What is the InChIKey of ethyl 2-[(4R,6S)-6-[2-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The InChIKey is VZMJQACIJBFWSR-CLJLJLNGSA-N. The full InChI is InChI=1S/C32H32F3N5O4/c1-4-42-28(41)19-26-18-25(43-31(2,3)44-26)14-13-22-20-37-40(29(22)21-9-8-10-23(17-21)32(33,34)35)27-15-16-36-30(39-27)38-24-11-6-5-7-12-24/h5-17,20,25-26H,4,18-19H2,1-3H3,(H,36,38,39)/t25-,26-/m1/s1.
What are the key properties of ethyl 2-[(4R,6S)-6-[2-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
ethyl 2-[(4R,6S)-6-[2-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate has a molecular weight of 607.63 g/mol, XLogP of 6.97, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4R,6S)-6-[2-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 69265260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).