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

C27H33FN4O5 — CID 15982309

IUPAC(3R,5R)-7-[2-(4-fluorophenyl)-5-propan-2-yl-4-(2-pyridin-3-ylethylcarbamoyl)imidazol-1-yl]-3,5-dihydroxyheptanoic acid
SMILESCC(C)c1c(C(=O)NCCc2cccnc2)nc(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C27H33FN4O5/c1-17(2)25-24(27(37)30-12-9-18-4-3-11-29-16-18)31-26(19-5-7-20(28)8-6-19)32(25)13-10-21(33)14-22(34)15-23(35)36/h3-8,11,16-17,21-22,33-34H,9-10,12-15H2,1-2H3,(H,30,37)(H,35,36)/t21-,22-/m1/s1
InChIKeyFINBVAMYZRJWMH-FGZHOGPDSA-N
MW512.58 g/mol
LogP3.16
Rot. Bonds13

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

(3R,5R)-7-[2-(4-fluorophenyl)-5-propan-2-yl-4-(2-pyridin-3-ylethylcarbamoyl)imidazol-1-yl]-3,5-dihydroxyheptanoic acid (PubChem CID 15982309) has the molecular formula C27H33FN4O5 and a molecular weight of 512.58 g/mol. Its IUPAC name is (3R,5R)-7-[2-(4-fluorophenyl)-5-propan-2-yl-4-(2-pyridin-3-ylethylcarbamoyl)imidazol-1-yl]-3,5-dihydroxyheptanoic acid.

Molecular Properties

Compound Name(3R,5R)-7-[2-(4-fluorophenyl)-5-propan-2-yl-4-(2-pyridin-3-ylethylcarbamoyl)imidazol-1-yl]-3,5-dihydroxyheptanoic acid
PubChem CID15982309
Molecular FormulaC27H33FN4O5
Molecular Weight512.58 g/mol
Exact Mass512.24
IUPAC Name(3R,5R)-7-[2-(4-fluorophenyl)-5-propan-2-yl-4-(2-pyridin-3-ylethylcarbamoyl)imidazol-1-yl]-3,5-dihydroxyheptanoic acid
SMILESCC(C)c1c(C(=O)NCCc2cccnc2)nc(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C27H33FN4O5/c1-17(2)25-24(27(37)30-12-9-18-4-3-11-29-16-18)31-26(19-5-7-20(28)8-6-19)32(25)13-10-21(33)14-22(34)15-23(35)36/h3-8,11,16-17,21-22,33-34H,9-10,12-15H2,1-2H3,(H,30,37)(H,35,36)/t21-,22-/m1/s1
InChIKeyFINBVAMYZRJWMH-FGZHOGPDSA-N
XLogP3.16
TPSA137.57 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.58
LogP ≤ 53.16
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-(2-pyridin-3-ylethylcarbamoyl)imidazol-1-yl]-3,5-dihydroxyheptanoic acid?
The IUPAC name of (3R,5R)-7-[2-(4-fluorophenyl)-5-propan-2-yl-4-(2-pyridin-3-ylethylcarbamoyl)imidazol-1-yl]-3,5-dihydroxyheptanoic acid (CID 15982309) is (3R,5R)-7-[2-(4-fluorophenyl)-5-propan-2-yl-4-(2-pyridin-3-ylethylcarbamoyl)imidazol-1-yl]-3,5-dihydroxyheptanoic acid.
What is the SMILES notation for (3R,5R)-7-[2-(4-fluorophenyl)-5-propan-2-yl-4-(2-pyridin-3-ylethylcarbamoyl)imidazol-1-yl]-3,5-dihydroxyheptanoic acid?
The canonical SMILES for (3R,5R)-7-[2-(4-fluorophenyl)-5-propan-2-yl-4-(2-pyridin-3-ylethylcarbamoyl)imidazol-1-yl]-3,5-dihydroxyheptanoic acid is CC(C)c1c(C(=O)NCCc2cccnc2)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-(2-pyridin-3-ylethylcarbamoyl)imidazol-1-yl]-3,5-dihydroxyheptanoic acid?
The InChIKey is FINBVAMYZRJWMH-FGZHOGPDSA-N. The full InChI is InChI=1S/C27H33FN4O5/c1-17(2)25-24(27(37)30-12-9-18-4-3-11-29-16-18)31-26(19-5-7-20(28)8-6-19)32(25)13-10-21(33)14-22(34)15-23(35)36/h3-8,11,16-17,21-22,33-34H,9-10,12-15H2,1-2H3,(H,30,37)(H,35,36)/t21-,22-/m1/s1.
What are the key properties of (3R,5R)-7-[2-(4-fluorophenyl)-5-propan-2-yl-4-(2-pyridin-3-ylethylcarbamoyl)imidazol-1-yl]-3,5-dihydroxyheptanoic acid?
(3R,5R)-7-[2-(4-fluorophenyl)-5-propan-2-yl-4-(2-pyridin-3-ylethylcarbamoyl)imidazol-1-yl]-3,5-dihydroxyheptanoic acid has a molecular weight of 512.58 g/mol, XLogP of 3.16, 13 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-(2-pyridin-3-ylethylcarbamoyl)imidazol-1-yl]-3,5-dihydroxyheptanoic acid is sourced from PubChem (CID 15982309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).