sodium;7-[2-(4-fluorophenyl)-5-[methyl-[(2,3,5-trifluorophenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid;hydride

About sodium;7-[2-(4-fluorophenyl)-5-[methyl-[(2,3,5-trifluorophenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid;hydride

sodium;7-[2-(4-fluorophenyl)-5-[methyl-[(2,3,5-trifluorophenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid;hydride (PubChem CID 173122242) has the molecular formula C28H32F4N3NaO5 and a molecular weight of 589.56 g/mol. Its IUPAC name is sodium;7-[2-(4-fluorophenyl)-5-[methyl-[(2,3,5-trifluorophenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid;hydride.

Molecular Properties

Compound Name	sodium;7-[2-(4-fluorophenyl)-5-[methyl-[(2,3,5-trifluorophenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid;hydride
PubChem CID	173122242
Molecular Formula	C28H32F4N3NaO5
Molecular Weight	589.56 g/mol
Exact Mass	589.22
IUPAC Name	sodium;7-[2-(4-fluorophenyl)-5-[methyl-[(2,3,5-trifluorophenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid;hydride
SMILES	CC(C)c1c(C(=O)N(C)Cc2cc(F)cc(F)c2F)nn(-c2ccc(F)cc2)c1CCC(O)CC(O)CC(=O)O.[H-].[Na+]
InChI	InChI=1S/C28H31F4N3O5.Na.H/c1-15(2)25-23(9-8-20(36)12-21(37)13-24(38)39)35(19-6-4-17(29)5-7-19)33-27(25)28(40)34(3)14-16-10-18(30)11-22(31)26(16)32;;/h4-7,10-11,15,20-21,36-37H,8-9,12-14H2,1-3H3,(H,38,39);;/q;+1;-1
InChIKey	XFJMVOLPBZDDKC-UHFFFAOYSA-N
XLogP	1.46
TPSA	115.89 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	12
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.56
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of sodium;7-[2-(4-fluorophenyl)-5-[methyl-[(2,3,5-trifluorophenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid;hydride?

The IUPAC name of sodium;7-[2-(4-fluorophenyl)-5-[methyl-[(2,3,5-trifluorophenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid;hydride (CID 173122242) is sodium;7-[2-(4-fluorophenyl)-5-[methyl-[(2,3,5-trifluorophenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid;hydride.

What is the SMILES notation for sodium;7-[2-(4-fluorophenyl)-5-[methyl-[(2,3,5-trifluorophenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid;hydride?

The canonical SMILES for sodium;7-[2-(4-fluorophenyl)-5-[methyl-[(2,3,5-trifluorophenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid;hydride is CC(C)c1c(C(=O)N(C)Cc2cc(F)cc(F)c2F)nn(-c2ccc(F)cc2)c1CCC(O)CC(O)CC(=O)O.[H-].[Na+].

What is the InChIKey of sodium;7-[2-(4-fluorophenyl)-5-[methyl-[(2,3,5-trifluorophenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid;hydride?

The InChIKey is XFJMVOLPBZDDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F4N3O5.Na.H/c1-15(2)25-23(9-8-20(36)12-21(37)13-24(38)39)35(19-6-4-17(29)5-7-19)33-27(25)28(40)34(3)14-16-10-18(30)11-22(31)26(16)32;;/h4-7,10-11,15,20-21,36-37H,8-9,12-14H2,1-3H3,(H,38,39);;/q;+1;-1.

What are the key properties of sodium;7-[2-(4-fluorophenyl)-5-[methyl-[(2,3,5-trifluorophenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid;hydride?

sodium;7-[2-(4-fluorophenyl)-5-[methyl-[(2,3,5-trifluorophenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid;hydride has a molecular weight of 589.56 g/mol, XLogP of 1.46, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;7-[2-(4-fluorophenyl)-5-[methyl-[(2,3,5-trifluorophenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid;hydride is sourced from PubChem (CID 173122242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).