(3R,5R)-7-[2-(4-fluorophenyl)-5-propan-2-yl-4-(pyridin-3-ylmethylcarbamoyl)imidazol-1-yl]-3,5-dihydroxyheptanoic acid

C26H31FN4O5 — CID 11569572

IUPAC(3R,5R)-7-[2-(4-fluorophenyl)-5-propan-2-yl-4-(pyridin-3-ylmethylcarbamoyl)imidazol-1-yl]-3,5-dihydroxyheptanoic acid
SMILESCC(C)c1c(C(=O)NCc2cccnc2)nc(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C26H31FN4O5/c1-16(2)24-23(26(36)29-15-17-4-3-10-28-14-17)30-25(18-5-7-19(27)8-6-18)31(24)11-9-20(32)12-21(33)13-22(34)35/h3-8,10,14,16,20-21,32-33H,9,11-13,15H2,1-2H3,(H,29,36)(H,34,35)/t20-,21-/m1/s1
InChIKeyJNLYWCDCBPJFJE-NHCUHLMSSA-N
MW498.56 g/mol
LogP3.11
Rot. Bonds12

About (3R,5R)-7-[2-(4-fluorophenyl)-5-propan-2-yl-4-(pyridin-3-ylmethylcarbamoyl)imidazol-1-yl]-3,5-dihydroxyheptanoic acid

(3R,5R)-7-[2-(4-fluorophenyl)-5-propan-2-yl-4-(pyridin-3-ylmethylcarbamoyl)imidazol-1-yl]-3,5-dihydroxyheptanoic acid (PubChem CID 11569572) has the molecular formula C26H31FN4O5 and a molecular weight of 498.56 g/mol. Its IUPAC name is (3R,5R)-7-[2-(4-fluorophenyl)-5-propan-2-yl-4-(pyridin-3-ylmethylcarbamoyl)imidazol-1-yl]-3,5-dihydroxyheptanoic acid.

Molecular Properties

Compound Name(3R,5R)-7-[2-(4-fluorophenyl)-5-propan-2-yl-4-(pyridin-3-ylmethylcarbamoyl)imidazol-1-yl]-3,5-dihydroxyheptanoic acid
PubChem CID11569572
Molecular FormulaC26H31FN4O5
Molecular Weight498.56 g/mol
Exact Mass498.23
IUPAC Name(3R,5R)-7-[2-(4-fluorophenyl)-5-propan-2-yl-4-(pyridin-3-ylmethylcarbamoyl)imidazol-1-yl]-3,5-dihydroxyheptanoic acid
SMILESCC(C)c1c(C(=O)NCc2cccnc2)nc(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C26H31FN4O5/c1-16(2)24-23(26(36)29-15-17-4-3-10-28-14-17)30-25(18-5-7-19(27)8-6-18)31(24)11-9-20(32)12-21(33)13-22(34)35/h3-8,10,14,16,20-21,32-33H,9,11-13,15H2,1-2H3,(H,29,36)(H,34,35)/t20-,21-/m1/s1
InChIKeyJNLYWCDCBPJFJE-NHCUHLMSSA-N
XLogP3.11
TPSA137.57 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 53.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-7-[2-(4-fluorophenyl)-5-propan-2-yl-4-(pyridin-3-ylmethylcarbamoyl)imidazol-1-yl]-3,5-dihydroxyheptanoic acid?
The IUPAC name of (3R,5R)-7-[2-(4-fluorophenyl)-5-propan-2-yl-4-(pyridin-3-ylmethylcarbamoyl)imidazol-1-yl]-3,5-dihydroxyheptanoic acid (CID 11569572) is (3R,5R)-7-[2-(4-fluorophenyl)-5-propan-2-yl-4-(pyridin-3-ylmethylcarbamoyl)imidazol-1-yl]-3,5-dihydroxyheptanoic acid.
What is the SMILES notation for (3R,5R)-7-[2-(4-fluorophenyl)-5-propan-2-yl-4-(pyridin-3-ylmethylcarbamoyl)imidazol-1-yl]-3,5-dihydroxyheptanoic acid?
The canonical SMILES for (3R,5R)-7-[2-(4-fluorophenyl)-5-propan-2-yl-4-(pyridin-3-ylmethylcarbamoyl)imidazol-1-yl]-3,5-dihydroxyheptanoic acid is CC(C)c1c(C(=O)NCc2cccnc2)nc(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O.
What is the InChIKey of (3R,5R)-7-[2-(4-fluorophenyl)-5-propan-2-yl-4-(pyridin-3-ylmethylcarbamoyl)imidazol-1-yl]-3,5-dihydroxyheptanoic acid?
The InChIKey is JNLYWCDCBPJFJE-NHCUHLMSSA-N. The full InChI is InChI=1S/C26H31FN4O5/c1-16(2)24-23(26(36)29-15-17-4-3-10-28-14-17)30-25(18-5-7-19(27)8-6-18)31(24)11-9-20(32)12-21(33)13-22(34)35/h3-8,10,14,16,20-21,32-33H,9,11-13,15H2,1-2H3,(H,29,36)(H,34,35)/t20-,21-/m1/s1.
What are the key properties of (3R,5R)-7-[2-(4-fluorophenyl)-5-propan-2-yl-4-(pyridin-3-ylmethylcarbamoyl)imidazol-1-yl]-3,5-dihydroxyheptanoic acid?
(3R,5R)-7-[2-(4-fluorophenyl)-5-propan-2-yl-4-(pyridin-3-ylmethylcarbamoyl)imidazol-1-yl]-3,5-dihydroxyheptanoic acid has a molecular weight of 498.56 g/mol, XLogP of 3.11, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-7-[2-(4-fluorophenyl)-5-propan-2-yl-4-(pyridin-3-ylmethylcarbamoyl)imidazol-1-yl]-3,5-dihydroxyheptanoic acid is sourced from PubChem (CID 11569572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).