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

C28H33FN3NaO6 — CID 24754671

IUPACsodium (3R,5R)-7-[2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
SMILESCOc1ccc(CNC(=O)c2nn(-c3ccc(F)cc3)c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c2C(C)C)cc1.[Na+]
InChIInChI=1S/C28H34FN3O6.Na/c1-17(2)26-24(13-10-21(33)14-22(34)15-25(35)36)32(20-8-6-19(29)7-9-20)31-27(26)28(37)30-16-18-4-11-23(38-3)12-5-18;/h4-9,11-12,17,21-22,33-34H,10,13-16H2,1-3H3,(H,30,37)(H,35,36);/q;+1/p-1/t21-,22-;/m1./s1
InChIKeyYBCHPWUBIXQNTA-HLUKFBSCSA-M
MW549.58 g/mol
LogP-0.74
Rot. Bonds13

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

sodium (3R,5R)-7-[2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate (PubChem CID 24754671) has the molecular formula C28H33FN3NaO6 and a molecular weight of 549.58 g/mol. Its IUPAC name is sodium (3R,5R)-7-[2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate.

Molecular Properties

Compound Namesodium (3R,5R)-7-[2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
PubChem CID24754671
Molecular FormulaC28H33FN3NaO6
Molecular Weight549.58 g/mol
Exact Mass549.23
IUPAC Namesodium (3R,5R)-7-[2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
SMILESCOc1ccc(CNC(=O)c2nn(-c3ccc(F)cc3)c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c2C(C)C)cc1.[Na+]
InChIInChI=1S/C28H34FN3O6.Na/c1-17(2)26-24(13-10-21(33)14-22(34)15-25(35)36)32(20-8-6-19(29)7-9-20)31-27(26)28(37)30-16-18-4-11-23(38-3)12-5-18;/h4-9,11-12,17,21-22,33-34H,10,13-16H2,1-3H3,(H,30,37)(H,35,36);/q;+1/p-1/t21-,22-;/m1./s1
InChIKeyYBCHPWUBIXQNTA-HLUKFBSCSA-M
XLogP-0.74
TPSA136.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.58
LogP ≤ 5-0.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium (3R,5R)-7-[2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate?
The IUPAC name of sodium (3R,5R)-7-[2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate (CID 24754671) is sodium (3R,5R)-7-[2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate.
What is the SMILES notation for sodium (3R,5R)-7-[2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate?
The canonical SMILES for sodium (3R,5R)-7-[2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate is COc1ccc(CNC(=O)c2nn(-c3ccc(F)cc3)c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c2C(C)C)cc1.[Na+].
What is the InChIKey of sodium (3R,5R)-7-[2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate?
The InChIKey is YBCHPWUBIXQNTA-HLUKFBSCSA-M. The full InChI is InChI=1S/C28H34FN3O6.Na/c1-17(2)26-24(13-10-21(33)14-22(34)15-25(35)36)32(20-8-6-19(29)7-9-20)31-27(26)28(37)30-16-18-4-11-23(38-3)12-5-18;/h4-9,11-12,17,21-22,33-34H,10,13-16H2,1-3H3,(H,30,37)(H,35,36);/q;+1/p-1/t21-,22-;/m1./s1.
What are the key properties of sodium (3R,5R)-7-[2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate?
sodium (3R,5R)-7-[2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate has a molecular weight of 549.58 g/mol, XLogP of -0.74, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (3R,5R)-7-[2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate is sourced from PubChem (CID 24754671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).