sodium (3R,5R)-7-[5-[(2,4-difluorophenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate

C28H31F3N3NaO5 — CID 24754828

IUPACsodium (3R,5R)-7-[5-[(2,4-difluorophenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
SMILESCC(C)c1c(C(=O)N(C)Cc2ccc(F)cc2F)nn(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIInChI=1S/C28H32F3N3O5.Na/c1-16(2)26-24(11-10-21(35)13-22(36)14-25(37)38)34(20-8-6-18(29)7-9-20)32-27(26)28(39)33(3)15-17-4-5-19(30)12-23(17)31;/h4-9,12,16,21-22,35-36H,10-11,13-15H2,1-3H3,(H,37,38);/q;+1/p-1/t21-,22-;/m1./s1
InChIKeyJXLYZRWYOVKIKZ-HLUKFBSCSA-M
MW569.56 g/mol
LogP-0.13
Rot. Bonds12

About sodium (3R,5R)-7-[5-[(2,4-difluorophenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate

sodium (3R,5R)-7-[5-[(2,4-difluorophenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate (PubChem CID 24754828) has the molecular formula C28H31F3N3NaO5 and a molecular weight of 569.56 g/mol. Its IUPAC name is sodium (3R,5R)-7-[5-[(2,4-difluorophenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate.

Molecular Properties

Compound Namesodium (3R,5R)-7-[5-[(2,4-difluorophenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
PubChem CID24754828
Molecular FormulaC28H31F3N3NaO5
Molecular Weight569.56 g/mol
Exact Mass569.21
IUPAC Namesodium (3R,5R)-7-[5-[(2,4-difluorophenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
SMILESCC(C)c1c(C(=O)N(C)Cc2ccc(F)cc2F)nn(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIInChI=1S/C28H32F3N3O5.Na/c1-16(2)26-24(11-10-21(35)13-22(36)14-25(37)38)34(20-8-6-18(29)7-9-20)32-27(26)28(39)33(3)15-17-4-5-19(30)12-23(17)31;/h4-9,12,16,21-22,35-36H,10-11,13-15H2,1-3H3,(H,37,38);/q;+1/p-1/t21-,22-;/m1./s1
InChIKeyJXLYZRWYOVKIKZ-HLUKFBSCSA-M
XLogP-0.13
TPSA118.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.56
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze sodium (3R,5R)-7-[5-[(2,4-difluorophenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium (3R,5R)-7-[5-[(2,4-difluorophenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate?
The IUPAC name of sodium (3R,5R)-7-[5-[(2,4-difluorophenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate (CID 24754828) is sodium (3R,5R)-7-[5-[(2,4-difluorophenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate.
What is the SMILES notation for sodium (3R,5R)-7-[5-[(2,4-difluorophenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate?
The canonical SMILES for sodium (3R,5R)-7-[5-[(2,4-difluorophenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate is CC(C)c1c(C(=O)N(C)Cc2ccc(F)cc2F)nn(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+].
What is the InChIKey of sodium (3R,5R)-7-[5-[(2,4-difluorophenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate?
The InChIKey is JXLYZRWYOVKIKZ-HLUKFBSCSA-M. The full InChI is InChI=1S/C28H32F3N3O5.Na/c1-16(2)26-24(11-10-21(35)13-22(36)14-25(37)38)34(20-8-6-18(29)7-9-20)32-27(26)28(39)33(3)15-17-4-5-19(30)12-23(17)31;/h4-9,12,16,21-22,35-36H,10-11,13-15H2,1-3H3,(H,37,38);/q;+1/p-1/t21-,22-;/m1./s1.
What are the key properties of sodium (3R,5R)-7-[5-[(2,4-difluorophenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate?
sodium (3R,5R)-7-[5-[(2,4-difluorophenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate has a molecular weight of 569.56 g/mol, XLogP of -0.13, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (3R,5R)-7-[5-[(2,4-difluorophenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate is sourced from PubChem (CID 24754828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).