(3R,5R)-3,5-dihydroxy-7-[1-(2-methoxypyrimidin-4-yl)-3-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]heptanoic acid

C25H29F3N4O5 — CID 11497320

About (3R,5R)-3,5-dihydroxy-7-[1-(2-methoxypyrimidin-4-yl)-3-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]heptanoic acid

(3R,5R)-3,5-dihydroxy-7-[1-(2-methoxypyrimidin-4-yl)-3-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]heptanoic acid (PubChem CID 11497320) has the molecular formula C25H29F3N4O5 and a molecular weight of 522.52 g/mol. Its IUPAC name is (3R,5R)-3,5-dihydroxy-7-[1-(2-methoxypyrimidin-4-yl)-3-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]heptanoic acid.

Molecular Properties

• Compound Name: (3R,5R)-3,5-dihydroxy-7-[1-(2-methoxypyrimidin-4-yl)-3-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]heptanoic acid
• PubChem CID: 11497320
• Molecular Formula: C25H29F3N4O5
• Molecular Weight: 522.52 g/mol
• Exact Mass: 522.21
• IUPAC Name: (3R,5R)-3,5-dihydroxy-7-[1-(2-methoxypyrimidin-4-yl)-3-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]heptanoic acid
• SMILES: COc1nccc(-n2nc(C(C)C)c(CC[C@@H](O)C[C@@H](O)CC(=O)O)c2-c2cccc(C(F)(F)F)c2)n1
• InChI: InChI=1S/C25H29F3N4O5/c1-14(2)22-19(8-7-17(33)12-18(34)13-21(35)36)23(15-5-4-6-16(11-15)25(26,27)28)32(31-22)20-9-10-29-24(30-20)37-3/h4-6,9-11,14,17-18,33-34H,7-8,12-13H2,1-3H3,(H,35,36)/t17-,18-/m1/s1
• InChIKey: XULLUSASFQWLGF-QZTJIDSGSA-N
• XLogP: 4.00
• TPSA: 130.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.52
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-3,5-dihydroxy-7-[1-(2-methoxypyrimidin-4-yl)-3-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]heptanoic acid?

The IUPAC name of (3R,5R)-3,5-dihydroxy-7-[1-(2-methoxypyrimidin-4-yl)-3-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]heptanoic acid (CID 11497320) is (3R,5R)-3,5-dihydroxy-7-[1-(2-methoxypyrimidin-4-yl)-3-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]heptanoic acid.

What is the SMILES notation for (3R,5R)-3,5-dihydroxy-7-[1-(2-methoxypyrimidin-4-yl)-3-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]heptanoic acid?

The canonical SMILES for (3R,5R)-3,5-dihydroxy-7-[1-(2-methoxypyrimidin-4-yl)-3-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]heptanoic acid is COc1nccc(-n2nc(C(C)C)c(CC[C@@H](O)C[C@@H](O)CC(=O)O)c2-c2cccc(C(F)(F)F)c2)n1.

What is the InChIKey of (3R,5R)-3,5-dihydroxy-7-[1-(2-methoxypyrimidin-4-yl)-3-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]heptanoic acid?

The InChIKey is XULLUSASFQWLGF-QZTJIDSGSA-N. The full InChI is InChI=1S/C25H29F3N4O5/c1-14(2)22-19(8-7-17(33)12-18(34)13-21(35)36)23(15-5-4-6-16(11-15)25(26,27)28)32(31-22)20-9-10-29-24(30-20)37-3/h4-6,9-11,14,17-18,33-34H,7-8,12-13H2,1-3H3,(H,35,36)/t17-,18-/m1/s1.

What are the key properties of (3R,5R)-3,5-dihydroxy-7-[1-(2-methoxypyrimidin-4-yl)-3-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]heptanoic acid?

(3R,5R)-3,5-dihydroxy-7-[1-(2-methoxypyrimidin-4-yl)-3-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]heptanoic acid has a molecular weight of 522.52 g/mol, XLogP of 4.00, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R)-3,5-dihydroxy-7-[1-(2-methoxypyrimidin-4-yl)-3-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]heptanoic acid is sourced from PubChem (CID 11497320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).