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

C27H32FN4O5- — CID 58773079

IUPAC(3R,5R)-7-[2-(4-fluorophenyl)-5-propan-2-yl-4-(2-pyridin-3-ylethylcarbamoyl)imidazol-1-yl]-3,5-dihydroxyheptanoate
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)/p-1/t21-,22-/m1/s1
InChIKeyFINBVAMYZRJWMH-FGZHOGPDSA-M
MW511.57 g/mol
LogP1.82
Rot. Bonds13

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

(3R,5R)-7-[2-(4-fluorophenyl)-5-propan-2-yl-4-(2-pyridin-3-ylethylcarbamoyl)imidazol-1-yl]-3,5-dihydroxyheptanoate (PubChem CID 58773079) has the molecular formula C27H32FN4O5- and a molecular weight of 511.57 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-dihydroxyheptanoate.

Molecular Properties

Compound Name(3R,5R)-7-[2-(4-fluorophenyl)-5-propan-2-yl-4-(2-pyridin-3-ylethylcarbamoyl)imidazol-1-yl]-3,5-dihydroxyheptanoate
PubChem CID58773079
Molecular FormulaC27H32FN4O5-
Molecular Weight511.57 g/mol
Exact Mass511.24
IUPAC Name(3R,5R)-7-[2-(4-fluorophenyl)-5-propan-2-yl-4-(2-pyridin-3-ylethylcarbamoyl)imidazol-1-yl]-3,5-dihydroxyheptanoate
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)/p-1/t21-,22-/m1/s1
InChIKeyFINBVAMYZRJWMH-FGZHOGPDSA-M
XLogP1.82
TPSA140.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.57
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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-dihydroxyheptanoate?
The IUPAC name of (3R,5R)-7-[2-(4-fluorophenyl)-5-propan-2-yl-4-(2-pyridin-3-ylethylcarbamoyl)imidazol-1-yl]-3,5-dihydroxyheptanoate (CID 58773079) is (3R,5R)-7-[2-(4-fluorophenyl)-5-propan-2-yl-4-(2-pyridin-3-ylethylcarbamoyl)imidazol-1-yl]-3,5-dihydroxyheptanoate.
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-dihydroxyheptanoate?
The canonical SMILES for (3R,5R)-7-[2-(4-fluorophenyl)-5-propan-2-yl-4-(2-pyridin-3-ylethylcarbamoyl)imidazol-1-yl]-3,5-dihydroxyheptanoate 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-dihydroxyheptanoate?
The InChIKey is FINBVAMYZRJWMH-FGZHOGPDSA-M. 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)/p-1/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-dihydroxyheptanoate?
(3R,5R)-7-[2-(4-fluorophenyl)-5-propan-2-yl-4-(2-pyridin-3-ylethylcarbamoyl)imidazol-1-yl]-3,5-dihydroxyheptanoate has a molecular weight of 511.57 g/mol, XLogP of 1.82, 13 rotatable bonds, 3 hydrogen bond donors, and 8 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-dihydroxyheptanoate is sourced from PubChem (CID 58773079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).