calcium (3S,5S)-7-[5-(4-fluorophenyl)-2-phenyl-4-pyrimidin-4-ylimidazol-1-yl]-3,5-dihydroxyheptanoate

C26H24CaFN4O4+ — CID 161357999

IUPACcalcium (3S,5S)-7-[5-(4-fluorophenyl)-2-phenyl-4-pyrimidin-4-ylimidazol-1-yl]-3,5-dihydroxyheptanoate
SMILESO=C([O-])C[C@@H](O)C[C@@H](O)CCn1c(-c2ccccc2)nc(-c2ccncn2)c1-c1ccc(F)cc1.[Ca+2]
InChIInChI=1S/C26H25FN4O4.Ca/c27-19-8-6-17(7-9-19)25-24(22-10-12-28-16-29-22)30-26(18-4-2-1-3-5-18)31(25)13-11-20(32)14-21(33)15-23(34)35;/h1-10,12,16,20-21,32-33H,11,13-15H2,(H,34,35);/q;+2/p-1/t20-,21-;/m0./s1
InChIKeyZGSRIUUHCOSQPX-GUTACTQSSA-M
MW515.58 g/mol
LogP2.07
Rot. Bonds10

About calcium (3S,5S)-7-[5-(4-fluorophenyl)-2-phenyl-4-pyrimidin-4-ylimidazol-1-yl]-3,5-dihydroxyheptanoate

calcium (3S,5S)-7-[5-(4-fluorophenyl)-2-phenyl-4-pyrimidin-4-ylimidazol-1-yl]-3,5-dihydroxyheptanoate (PubChem CID 161357999) has the molecular formula C26H24CaFN4O4+ and a molecular weight of 515.58 g/mol. Its IUPAC name is calcium (3S,5S)-7-[5-(4-fluorophenyl)-2-phenyl-4-pyrimidin-4-ylimidazol-1-yl]-3,5-dihydroxyheptanoate.

Molecular Properties

Compound Namecalcium (3S,5S)-7-[5-(4-fluorophenyl)-2-phenyl-4-pyrimidin-4-ylimidazol-1-yl]-3,5-dihydroxyheptanoate
PubChem CID161357999
Molecular FormulaC26H24CaFN4O4+
Molecular Weight515.58 g/mol
Exact Mass515.14
IUPAC Namecalcium (3S,5S)-7-[5-(4-fluorophenyl)-2-phenyl-4-pyrimidin-4-ylimidazol-1-yl]-3,5-dihydroxyheptanoate
SMILESO=C([O-])C[C@@H](O)C[C@@H](O)CCn1c(-c2ccccc2)nc(-c2ccncn2)c1-c1ccc(F)cc1.[Ca+2]
InChIInChI=1S/C26H25FN4O4.Ca/c27-19-8-6-17(7-9-19)25-24(22-10-12-28-16-29-22)30-26(18-4-2-1-3-5-18)31(25)13-11-20(32)14-21(33)15-23(34)35;/h1-10,12,16,20-21,32-33H,11,13-15H2,(H,34,35);/q;+2/p-1/t20-,21-;/m0./s1
InChIKeyZGSRIUUHCOSQPX-GUTACTQSSA-M
XLogP2.07
TPSA124.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.58
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of calcium (3S,5S)-7-[5-(4-fluorophenyl)-2-phenyl-4-pyrimidin-4-ylimidazol-1-yl]-3,5-dihydroxyheptanoate?
The IUPAC name of calcium (3S,5S)-7-[5-(4-fluorophenyl)-2-phenyl-4-pyrimidin-4-ylimidazol-1-yl]-3,5-dihydroxyheptanoate (CID 161357999) is calcium (3S,5S)-7-[5-(4-fluorophenyl)-2-phenyl-4-pyrimidin-4-ylimidazol-1-yl]-3,5-dihydroxyheptanoate.
What is the SMILES notation for calcium (3S,5S)-7-[5-(4-fluorophenyl)-2-phenyl-4-pyrimidin-4-ylimidazol-1-yl]-3,5-dihydroxyheptanoate?
The canonical SMILES for calcium (3S,5S)-7-[5-(4-fluorophenyl)-2-phenyl-4-pyrimidin-4-ylimidazol-1-yl]-3,5-dihydroxyheptanoate is O=C([O-])C[C@@H](O)C[C@@H](O)CCn1c(-c2ccccc2)nc(-c2ccncn2)c1-c1ccc(F)cc1.[Ca+2].
What is the InChIKey of calcium (3S,5S)-7-[5-(4-fluorophenyl)-2-phenyl-4-pyrimidin-4-ylimidazol-1-yl]-3,5-dihydroxyheptanoate?
The InChIKey is ZGSRIUUHCOSQPX-GUTACTQSSA-M. The full InChI is InChI=1S/C26H25FN4O4.Ca/c27-19-8-6-17(7-9-19)25-24(22-10-12-28-16-29-22)30-26(18-4-2-1-3-5-18)31(25)13-11-20(32)14-21(33)15-23(34)35;/h1-10,12,16,20-21,32-33H,11,13-15H2,(H,34,35);/q;+2/p-1/t20-,21-;/m0./s1.
What are the key properties of calcium (3S,5S)-7-[5-(4-fluorophenyl)-2-phenyl-4-pyrimidin-4-ylimidazol-1-yl]-3,5-dihydroxyheptanoate?
calcium (3S,5S)-7-[5-(4-fluorophenyl)-2-phenyl-4-pyrimidin-4-ylimidazol-1-yl]-3,5-dihydroxyheptanoate has a molecular weight of 515.58 g/mol, XLogP of 2.07, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium (3S,5S)-7-[5-(4-fluorophenyl)-2-phenyl-4-pyrimidin-4-ylimidazol-1-yl]-3,5-dihydroxyheptanoate is sourced from PubChem (CID 161357999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).