7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid

C33H35FN2O5 — CID 2250

IUPAC7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
SMILESCC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)O
InChIInChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)
InChIKeyXUKUURHRXDUEBC-UHFFFAOYSA-N
MW558.65 g/mol
LogP6.31
Rot. Bonds12

About 7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid

7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid (PubChem CID 2250) has the molecular formula C33H35FN2O5 and a molecular weight of 558.65 g/mol. Its IUPAC name is 7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid.

Molecular Properties

Compound Name7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
PubChem CID2250
Molecular FormulaC33H35FN2O5
Molecular Weight558.65 g/mol
Exact Mass558.25
IUPAC Name7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
SMILESCC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)O
InChIInChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)
InChIKeyXUKUURHRXDUEBC-UHFFFAOYSA-N
XLogP6.31
TPSA111.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.65
LogP ≤ 56.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 60823
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Atorvastatin lactone
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Atorvastatin Acid
CID 70680954
Atorvastatin(1-)
CID 17589822
(3r,5r)-7-[5-(Anilinocarbonyl)-3,4-Bis(4-Fluorophenyl)-1-Isopropyl-1h-Pyrrol-2-Yl]-3,5-Dihydroxyheptanoic Acid
CID 11753476
o-Hydroxyatorvastatin
CID 9808225
ent-Atorvastatin
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Atorvastatin Sodium
CID 23665101
sodium (3R,5R)-7-[3-(4-fluorophenyl)-4-phenyl-5-(phenylcarbamoyl)-1-(propan-2-yl)-1H-pyrrol-2-yl]-3,5-dihydroxyheptanoate
CID 60021371
sodium (3R,5R)-7-[3-(4-fluorophenyl)-5-(phenylcarbamoyl)-1-(propan-2-yl)-4-(pyridin-2-yl)-1H-pyrrol-2-yl]-3,5-dihydroxyheptanoate
CID 60021401

Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid?
The IUPAC name of 7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid (CID 2250) is 7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid.
What is the SMILES notation for 7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid?
The canonical SMILES for 7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid is CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)O.
What is the InChIKey of 7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid?
The InChIKey is XUKUURHRXDUEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40).
What are the key properties of 7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid?
7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid has a molecular weight of 558.65 g/mol, XLogP of 6.31, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid is sourced from PubChem (CID 2250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).