sodium (3R,5R)-7-[3,4-dibromo-2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate

C20H23Br2FNNaO4 — CID 23689273

IUPACsodium (3R,5R)-7-[3,4-dibromo-2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
SMILESCC(C)c1c(Br)c(Br)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIInChI=1S/C20H24Br2FNO4.Na/c1-11(2)19-17(21)18(22)20(12-3-5-13(23)6-4-12)24(19)8-7-14(25)9-15(26)10-16(27)28;/h3-6,11,14-15,25-26H,7-10H2,1-2H3,(H,27,28);/q;+1/p-1/t14-,15-;/m1./s1
InChIKeyDRUMMLUABVCROD-CTHHTMFSSA-M
MW543.20 g/mol
LogP0.59
Rot. Bonds9

About sodium (3R,5R)-7-[3,4-dibromo-2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate

sodium (3R,5R)-7-[3,4-dibromo-2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate (PubChem CID 23689273) has the molecular formula C20H23Br2FNNaO4 and a molecular weight of 543.20 g/mol. Its IUPAC name is sodium (3R,5R)-7-[3,4-dibromo-2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate.

Molecular Properties

Compound Namesodium (3R,5R)-7-[3,4-dibromo-2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
PubChem CID23689273
Molecular FormulaC20H23Br2FNNaO4
Molecular Weight543.20 g/mol
Exact Mass540.99
IUPAC Namesodium (3R,5R)-7-[3,4-dibromo-2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
SMILESCC(C)c1c(Br)c(Br)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIInChI=1S/C20H24Br2FNO4.Na/c1-11(2)19-17(21)18(22)20(12-3-5-13(23)6-4-12)24(19)8-7-14(25)9-15(26)10-16(27)28;/h3-6,11,14-15,25-26H,7-10H2,1-2H3,(H,27,28);/q;+1/p-1/t14-,15-;/m1./s1
InChIKeyDRUMMLUABVCROD-CTHHTMFSSA-M
XLogP0.59
TPSA85.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.20
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium (3R,5R)-7-[3,4-dibromo-2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate?
The IUPAC name of sodium (3R,5R)-7-[3,4-dibromo-2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate (CID 23689273) is sodium (3R,5R)-7-[3,4-dibromo-2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate.
What is the SMILES notation for sodium (3R,5R)-7-[3,4-dibromo-2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate?
The canonical SMILES for sodium (3R,5R)-7-[3,4-dibromo-2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate is CC(C)c1c(Br)c(Br)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+].
What is the InChIKey of sodium (3R,5R)-7-[3,4-dibromo-2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate?
The InChIKey is DRUMMLUABVCROD-CTHHTMFSSA-M. The full InChI is InChI=1S/C20H24Br2FNO4.Na/c1-11(2)19-17(21)18(22)20(12-3-5-13(23)6-4-12)24(19)8-7-14(25)9-15(26)10-16(27)28;/h3-6,11,14-15,25-26H,7-10H2,1-2H3,(H,27,28);/q;+1/p-1/t14-,15-;/m1./s1.
What are the key properties of sodium (3R,5R)-7-[3,4-dibromo-2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate?
sodium (3R,5R)-7-[3,4-dibromo-2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate has a molecular weight of 543.20 g/mol, XLogP of 0.59, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (3R,5R)-7-[3,4-dibromo-2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate is sourced from PubChem (CID 23689273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).