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

C30H35F3N4O5 — CID 69265217

IUPACethyl 2-[(4R,6S)-6-[2-[1-(2-methoxypyrimidin-4-yl)-3-propan-2-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=Cc2c(C(C)C)nn(-c3ccnc(OC)n3)c2-c2cccc(C(F)(F)F)c2)OC(C)(C)O1
InChIInChI=1S/C30H35F3N4O5/c1-7-40-25(38)17-22-16-21(41-29(4,5)42-22)11-12-23-26(18(2)3)36-37(24-13-14-34-28(35-24)39-6)27(23)19-9-8-10-20(15-19)30(31,32)33/h8-15,18,21-22H,7,16-17H2,1-6H3/t21-,22-/m1/s1
InChIKeyVRNVONCPOBANAP-FGZHOGPDSA-N
MW588.63 g/mol
LogP6.36
Rot. Bonds9

About ethyl 2-[(4R,6S)-6-[2-[1-(2-methoxypyrimidin-4-yl)-3-propan-2-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-methoxypyrimidin-4-yl)-3-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate (PubChem CID 69265217) has the molecular formula C30H35F3N4O5 and a molecular weight of 588.63 g/mol. Its IUPAC name is ethyl 2-[(4R,6S)-6-[2-[1-(2-methoxypyrimidin-4-yl)-3-propan-2-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-methoxypyrimidin-4-yl)-3-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
PubChem CID69265217
Molecular FormulaC30H35F3N4O5
Molecular Weight588.63 g/mol
Exact Mass588.26
IUPAC Nameethyl 2-[(4R,6S)-6-[2-[1-(2-methoxypyrimidin-4-yl)-3-propan-2-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=Cc2c(C(C)C)nn(-c3ccnc(OC)n3)c2-c2cccc(C(F)(F)F)c2)OC(C)(C)O1
InChIInChI=1S/C30H35F3N4O5/c1-7-40-25(38)17-22-16-21(41-29(4,5)42-22)11-12-23-26(18(2)3)36-37(24-13-14-34-28(35-24)39-6)27(23)19-9-8-10-20(15-19)30(31,32)33/h8-15,18,21-22H,7,16-17H2,1-6H3/t21-,22-/m1/s1
InChIKeyVRNVONCPOBANAP-FGZHOGPDSA-N
XLogP6.36
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.63
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4R,6S)-6-[2-[1-(2-methoxypyrimidin-4-yl)-3-propan-2-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-methoxypyrimidin-4-yl)-3-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate (CID 69265217) is ethyl 2-[(4R,6S)-6-[2-[1-(2-methoxypyrimidin-4-yl)-3-propan-2-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-methoxypyrimidin-4-yl)-3-propan-2-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-methoxypyrimidin-4-yl)-3-propan-2-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=Cc2c(C(C)C)nn(-c3ccnc(OC)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-methoxypyrimidin-4-yl)-3-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The InChIKey is VRNVONCPOBANAP-FGZHOGPDSA-N. The full InChI is InChI=1S/C30H35F3N4O5/c1-7-40-25(38)17-22-16-21(41-29(4,5)42-22)11-12-23-26(18(2)3)36-37(24-13-14-34-28(35-24)39-6)27(23)19-9-8-10-20(15-19)30(31,32)33/h8-15,18,21-22H,7,16-17H2,1-6H3/t21-,22-/m1/s1.
What are the key properties of ethyl 2-[(4R,6S)-6-[2-[1-(2-methoxypyrimidin-4-yl)-3-propan-2-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-methoxypyrimidin-4-yl)-3-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate has a molecular weight of 588.63 g/mol, XLogP of 6.36, 9 rotatable bonds, 0 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-methoxypyrimidin-4-yl)-3-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 69265217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).