sodium;(3R,5R)-7-[2-(4-fluorophenyl)-4-propan-2-yl-5-(pyridin-2-ylmethylcarbamoyl)pyrazol-3-yl]-3,5-dihydroxyheptanoic acid;hydride

C26H32FN4NaO5 — CID 173122093

IUPACsodium;(3R,5R)-7-[2-(4-fluorophenyl)-4-propan-2-yl-5-(pyridin-2-ylmethylcarbamoyl)pyrazol-3-yl]-3,5-dihydroxyheptanoic acid;hydride
SMILESCC(C)c1c(C(=O)NCc2ccccn2)nn(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)O.[H-].[Na+]
InChIInChI=1S/C26H31FN4O5.Na.H/c1-16(2)24-22(11-10-20(32)13-21(33)14-23(34)35)31(19-8-6-17(27)7-9-19)30-25(24)26(36)29-15-18-5-3-4-12-28-18;;/h3-9,12,16,20-21,32-33H,10-11,13-15H2,1-2H3,(H,29,36)(H,34,35);;/q;+1;-1/t20-,21-;;/m1../s1
InChIKeyVHYOZVBSSCOCFP-OXIQQVKJSA-N
MW522.55 g/mol
LogP0.10
Rot. Bonds12

About sodium;(3R,5R)-7-[2-(4-fluorophenyl)-4-propan-2-yl-5-(pyridin-2-ylmethylcarbamoyl)pyrazol-3-yl]-3,5-dihydroxyheptanoic acid;hydride

sodium;(3R,5R)-7-[2-(4-fluorophenyl)-4-propan-2-yl-5-(pyridin-2-ylmethylcarbamoyl)pyrazol-3-yl]-3,5-dihydroxyheptanoic acid;hydride (PubChem CID 173122093) has the molecular formula C26H32FN4NaO5 and a molecular weight of 522.55 g/mol. Its IUPAC name is sodium;(3R,5R)-7-[2-(4-fluorophenyl)-4-propan-2-yl-5-(pyridin-2-ylmethylcarbamoyl)pyrazol-3-yl]-3,5-dihydroxyheptanoic acid;hydride.

Molecular Properties

Compound Namesodium;(3R,5R)-7-[2-(4-fluorophenyl)-4-propan-2-yl-5-(pyridin-2-ylmethylcarbamoyl)pyrazol-3-yl]-3,5-dihydroxyheptanoic acid;hydride
PubChem CID173122093
Molecular FormulaC26H32FN4NaO5
Molecular Weight522.55 g/mol
Exact Mass522.23
IUPAC Namesodium;(3R,5R)-7-[2-(4-fluorophenyl)-4-propan-2-yl-5-(pyridin-2-ylmethylcarbamoyl)pyrazol-3-yl]-3,5-dihydroxyheptanoic acid;hydride
SMILESCC(C)c1c(C(=O)NCc2ccccn2)nn(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)O.[H-].[Na+]
InChIInChI=1S/C26H31FN4O5.Na.H/c1-16(2)24-22(11-10-20(32)13-21(33)14-23(34)35)31(19-8-6-17(27)7-9-19)30-25(24)26(36)29-15-18-5-3-4-12-28-18;;/h3-9,12,16,20-21,32-33H,10-11,13-15H2,1-2H3,(H,29,36)(H,34,35);;/q;+1;-1/t20-,21-;;/m1../s1
InChIKeyVHYOZVBSSCOCFP-OXIQQVKJSA-N
XLogP0.10
TPSA137.57 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.55
LogP ≤ 50.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze sodium;(3R,5R)-7-[2-(4-fluorophenyl)-4-propan-2-yl-5-(pyridin-2-ylmethylcarbamoyl)pyrazol-3-yl]-3,5-dihydroxyheptanoic acid;hydride with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;(3R,5R)-7-[2-(4-fluorophenyl)-4-propan-2-yl-5-(pyridin-2-ylmethylcarbamoyl)pyrazol-3-yl]-3,5-dihydroxyheptanoic acid;hydride?
The IUPAC name of sodium;(3R,5R)-7-[2-(4-fluorophenyl)-4-propan-2-yl-5-(pyridin-2-ylmethylcarbamoyl)pyrazol-3-yl]-3,5-dihydroxyheptanoic acid;hydride (CID 173122093) is sodium;(3R,5R)-7-[2-(4-fluorophenyl)-4-propan-2-yl-5-(pyridin-2-ylmethylcarbamoyl)pyrazol-3-yl]-3,5-dihydroxyheptanoic acid;hydride.
What is the SMILES notation for sodium;(3R,5R)-7-[2-(4-fluorophenyl)-4-propan-2-yl-5-(pyridin-2-ylmethylcarbamoyl)pyrazol-3-yl]-3,5-dihydroxyheptanoic acid;hydride?
The canonical SMILES for sodium;(3R,5R)-7-[2-(4-fluorophenyl)-4-propan-2-yl-5-(pyridin-2-ylmethylcarbamoyl)pyrazol-3-yl]-3,5-dihydroxyheptanoic acid;hydride is CC(C)c1c(C(=O)NCc2ccccn2)nn(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)O.[H-].[Na+].
What is the InChIKey of sodium;(3R,5R)-7-[2-(4-fluorophenyl)-4-propan-2-yl-5-(pyridin-2-ylmethylcarbamoyl)pyrazol-3-yl]-3,5-dihydroxyheptanoic acid;hydride?
The InChIKey is VHYOZVBSSCOCFP-OXIQQVKJSA-N. The full InChI is InChI=1S/C26H31FN4O5.Na.H/c1-16(2)24-22(11-10-20(32)13-21(33)14-23(34)35)31(19-8-6-17(27)7-9-19)30-25(24)26(36)29-15-18-5-3-4-12-28-18;;/h3-9,12,16,20-21,32-33H,10-11,13-15H2,1-2H3,(H,29,36)(H,34,35);;/q;+1;-1/t20-,21-;;/m1../s1.
What are the key properties of sodium;(3R,5R)-7-[2-(4-fluorophenyl)-4-propan-2-yl-5-(pyridin-2-ylmethylcarbamoyl)pyrazol-3-yl]-3,5-dihydroxyheptanoic acid;hydride?
sodium;(3R,5R)-7-[2-(4-fluorophenyl)-4-propan-2-yl-5-(pyridin-2-ylmethylcarbamoyl)pyrazol-3-yl]-3,5-dihydroxyheptanoic acid;hydride has a molecular weight of 522.55 g/mol, XLogP of 0.10, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(3R,5R)-7-[2-(4-fluorophenyl)-4-propan-2-yl-5-(pyridin-2-ylmethylcarbamoyl)pyrazol-3-yl]-3,5-dihydroxyheptanoic acid;hydride is sourced from PubChem (CID 173122093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).