calcium;(E,3R,5S)-7-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-3,5-dihydroxyhept-6-enoic acid;ethyl (E,3R,5S)-7-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-3,5-dihydroxyhept-6-enoate

C56H52CaF6N10O8+2 — CID 158702261

IUPACcalcium;(E,3R,5S)-7-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-3,5-dihydroxyhept-6-enoic acid;ethyl (E,3R,5S)-7-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-3,5-dihydroxyhept-6-enoate
SMILESCCOC(=O)C[C@H](O)C[C@H](O)/C=C/c1cnn(-c2ccnc(Nc3ccccc3)n2)c1-c1cccc(C(F)(F)F)c1.O=C(O)C[C@H](O)C[C@H](O)/C=C/c1cnn(-c2ccnc(Nc3ccccc3)n2)c1-c1cccc(C(F)(F)F)c1.[Ca+2]
InChIInChI=1S/C29H28F3N5O4.C27H24F3N5O4.Ca/c1-2-41-26(40)17-24(39)16-23(38)12-11-20-18-34-37(27(20)19-7-6-8-21(15-19)29(30,31)32)25-13-14-33-28(36-25)35-22-9-4-3-5-10-22;28-27(29,30)19-6-4-5-17(13-19)25-18(9-10-21(36)14-22(37)15-24(38)39)16-32-35(25)23-11-12-31-26(34-23)33-20-7-2-1-3-8-20;/h3-15,18,23-24,38-39H,2,16-17H2,1H3,(H,33,35,36);1-13,16,21-22,36-37H,14-15H2,(H,38,39)(H,31,33,34);/q;;+2/b12-11+;10-9+;/t23-,24-;21-,22-;/m11./s1
InChIKeyIMVNXXLIDSIMFV-HBAKFYBBSA-N
MW1147.16 g/mol
LogP9.48
Rot. Bonds21

About calcium;(E,3R,5S)-7-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-3,5-dihydroxyhept-6-enoic acid;ethyl (E,3R,5S)-7-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-3,5-dihydroxyhept-6-enoate

calcium;(E,3R,5S)-7-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-3,5-dihydroxyhept-6-enoic acid;ethyl (E,3R,5S)-7-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-3,5-dihydroxyhept-6-enoate (PubChem CID 158702261) has the molecular formula C56H52CaF6N10O8+2 and a molecular weight of 1147.16 g/mol. Its IUPAC name is calcium;(E,3R,5S)-7-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-3,5-dihydroxyhept-6-enoic acid;ethyl (E,3R,5S)-7-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-3,5-dihydroxyhept-6-enoate.

Molecular Properties

Compound Namecalcium;(E,3R,5S)-7-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-3,5-dihydroxyhept-6-enoic acid;ethyl (E,3R,5S)-7-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-3,5-dihydroxyhept-6-enoate
PubChem CID158702261
Molecular FormulaC56H52CaF6N10O8+2
Molecular Weight1147.16 g/mol
Exact Mass1146.35
IUPAC Namecalcium;(E,3R,5S)-7-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-3,5-dihydroxyhept-6-enoic acid;ethyl (E,3R,5S)-7-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-3,5-dihydroxyhept-6-enoate
SMILESCCOC(=O)C[C@H](O)C[C@H](O)/C=C/c1cnn(-c2ccnc(Nc3ccccc3)n2)c1-c1cccc(C(F)(F)F)c1.O=C(O)C[C@H](O)C[C@H](O)/C=C/c1cnn(-c2ccnc(Nc3ccccc3)n2)c1-c1cccc(C(F)(F)F)c1.[Ca+2]
InChIInChI=1S/C29H28F3N5O4.C27H24F3N5O4.Ca/c1-2-41-26(40)17-24(39)16-23(38)12-11-20-18-34-37(27(20)19-7-6-8-21(15-19)29(30,31)32)25-13-14-33-28(36-25)35-22-9-4-3-5-10-22;28-27(29,30)19-6-4-5-17(13-19)25-18(9-10-21(36)14-22(37)15-24(38)39)16-32-35(25)23-11-12-31-26(34-23)33-20-7-2-1-3-8-20;/h3-15,18,23-24,38-39H,2,16-17H2,1H3,(H,33,35,36);1-13,16,21-22,36-37H,14-15H2,(H,38,39)(H,31,33,34);/q;;+2/b12-11+;10-9+;/t23-,24-;21-,22-;/m11./s1
InChIKeyIMVNXXLIDSIMFV-HBAKFYBBSA-N
XLogP9.48
TPSA255.78 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds21
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001147.16
LogP ≤ 59.48
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Analyze calcium;(E,3R,5S)-7-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-3,5-dihydroxyhept-6-enoic acid;ethyl (E,3R,5S)-7-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-3,5-dihydroxyhept-6-enoate with MolForge

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Related Compounds

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
(3R,5S)-7-[4-(2-amino-4-pyridinyl)-2-phenyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid
CID 91131372
(3R,5R)-3,5-dihydroxy-7-[1-(2-methoxypyrimidin-4-yl)-3-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]heptanoic acid
CID 11497320
ethyl 4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]butanoate
CID 58039597
methyl (3R,5S)-7-[3-(4-fluorophenyl)-4-phenyl-1-propan-2-yl-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrol-2-yl]-3,5-dihydroxyhept-6-enoate
CID 90805036
ethyl 3-oxo-5-[3-(trifluoromethyl)phenyl]pent-4-enoate
CID 159565178
1-[3-[[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 112905528
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
ethyl 3-pyridin-3-yl-1-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxylate
CID 4225085
ethyl (E)-3-(4-amino-2-anilinopyrimidin-5-yl)prop-2-enoate
CID 18375025
ethyl 2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
CID 150465192
ethyl N-[2-oxo-2-phenyl-1-[3-(trifluoromethyl)anilino]ethyl]carbamate
CID 4013738

Frequently Asked Questions

What is the IUPAC name of calcium;(E,3R,5S)-7-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-3,5-dihydroxyhept-6-enoic acid;ethyl (E,3R,5S)-7-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-3,5-dihydroxyhept-6-enoate?
The IUPAC name of calcium;(E,3R,5S)-7-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-3,5-dihydroxyhept-6-enoic acid;ethyl (E,3R,5S)-7-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-3,5-dihydroxyhept-6-enoate (CID 158702261) is calcium;(E,3R,5S)-7-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-3,5-dihydroxyhept-6-enoic acid;ethyl (E,3R,5S)-7-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-3,5-dihydroxyhept-6-enoate.
What is the SMILES notation for calcium;(E,3R,5S)-7-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-3,5-dihydroxyhept-6-enoic acid;ethyl (E,3R,5S)-7-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-3,5-dihydroxyhept-6-enoate?
The canonical SMILES for calcium;(E,3R,5S)-7-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-3,5-dihydroxyhept-6-enoic acid;ethyl (E,3R,5S)-7-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-3,5-dihydroxyhept-6-enoate is CCOC(=O)C[C@H](O)C[C@H](O)/C=C/c1cnn(-c2ccnc(Nc3ccccc3)n2)c1-c1cccc(C(F)(F)F)c1.O=C(O)C[C@H](O)C[C@H](O)/C=C/c1cnn(-c2ccnc(Nc3ccccc3)n2)c1-c1cccc(C(F)(F)F)c1.[Ca+2].
What is the InChIKey of calcium;(E,3R,5S)-7-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-3,5-dihydroxyhept-6-enoic acid;ethyl (E,3R,5S)-7-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-3,5-dihydroxyhept-6-enoate?
The InChIKey is IMVNXXLIDSIMFV-HBAKFYBBSA-N. The full InChI is InChI=1S/C29H28F3N5O4.C27H24F3N5O4.Ca/c1-2-41-26(40)17-24(39)16-23(38)12-11-20-18-34-37(27(20)19-7-6-8-21(15-19)29(30,31)32)25-13-14-33-28(36-25)35-22-9-4-3-5-10-22;28-27(29,30)19-6-4-5-17(13-19)25-18(9-10-21(36)14-22(37)15-24(38)39)16-32-35(25)23-11-12-31-26(34-23)33-20-7-2-1-3-8-20;/h3-15,18,23-24,38-39H,2,16-17H2,1H3,(H,33,35,36);1-13,16,21-22,36-37H,14-15H2,(H,38,39)(H,31,33,34);/q;;+2/b12-11+;10-9+;/t23-,24-;21-,22-;/m11./s1.
What are the key properties of calcium;(E,3R,5S)-7-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-3,5-dihydroxyhept-6-enoic acid;ethyl (E,3R,5S)-7-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-3,5-dihydroxyhept-6-enoate?
calcium;(E,3R,5S)-7-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-3,5-dihydroxyhept-6-enoic acid;ethyl (E,3R,5S)-7-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-3,5-dihydroxyhept-6-enoate has a molecular weight of 1147.16 g/mol, XLogP of 9.48, 21 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;(E,3R,5S)-7-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-3,5-dihydroxyhept-6-enoic acid;ethyl (E,3R,5S)-7-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-3,5-dihydroxyhept-6-enoate is sourced from PubChem (CID 158702261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).