(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-4-(pyridin-2-ylcarbamoyl)pyrrol-1-yl]-3,5-dihydroxyheptanoic acid

C32H34FN3O5 — CID 10007950

IUPAC(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-4-(pyridin-2-ylcarbamoyl)pyrrol-1-yl]-3,5-dihydroxyheptanoic acid
SMILESCC(C)c1c(C(=O)Nc2ccccn2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C32H34FN3O5/c1-20(2)30-29(32(41)35-26-10-6-7-16-34-26)28(21-8-4-3-5-9-21)31(22-11-13-23(33)14-12-22)36(30)17-15-24(37)18-25(38)19-27(39)40/h3-14,16,20,24-25,37-38H,15,17-19H2,1-2H3,(H,39,40)(H,34,35,41)/t24-,25-/m1/s1
InChIKeyLQIZHEYIMZVFNQ-JWQCQUIFSA-N
MW559.64 g/mol
LogP5.71
Rot. Bonds12

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

(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-4-(pyridin-2-ylcarbamoyl)pyrrol-1-yl]-3,5-dihydroxyheptanoic acid (PubChem CID 10007950) has the molecular formula C32H34FN3O5 and a molecular weight of 559.64 g/mol. Its IUPAC name is (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-4-(pyridin-2-ylcarbamoyl)pyrrol-1-yl]-3,5-dihydroxyheptanoic acid.

Molecular Properties

Compound Name(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-4-(pyridin-2-ylcarbamoyl)pyrrol-1-yl]-3,5-dihydroxyheptanoic acid
PubChem CID10007950
Molecular FormulaC32H34FN3O5
Molecular Weight559.64 g/mol
Exact Mass559.25
IUPAC Name(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-4-(pyridin-2-ylcarbamoyl)pyrrol-1-yl]-3,5-dihydroxyheptanoic acid
SMILESCC(C)c1c(C(=O)Nc2ccccn2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C32H34FN3O5/c1-20(2)30-29(32(41)35-26-10-6-7-16-34-26)28(21-8-4-3-5-9-21)31(22-11-13-23(33)14-12-22)36(30)17-15-24(37)18-25(38)19-27(39)40/h3-14,16,20,24-25,37-38H,15,17-19H2,1-2H3,(H,39,40)(H,34,35,41)/t24-,25-/m1/s1
InChIKeyLQIZHEYIMZVFNQ-JWQCQUIFSA-N
XLogP5.71
TPSA124.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.64
LogP ≤ 55.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

calcium;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-4-(pyridin-2-ylcarbamoyl)pyrrol-1-yl]-3,5-dihydroxyheptanoic acid;hydride
CID 173224802
(3R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
CID 21029434
(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;trihydrate
CID 66713564
calcium;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;propan-2-ol
CID 23654481
calcium;(3R,5R)-7-[2,3-bis(4-fluorophenyl)-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;hydride
CID 173224535
(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;2,2,2-trifluoroacetic acid
CID 75204412
(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;nitric acid
CID 75204291
(3R,5R)-7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-5-propan-2-yl-3-pyridin-4-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
CID 11170778
(3R,5R)-7-[2-(4-fluorophenyl)-4-[[4-(methylcarbamoylamino)phenyl]carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
CID 11479158
sodium (3S,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
CID 46783619
calcium bis((3R,5R)-7-[3-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-(4-fluorophenyl)-4-(phenylcarbamoyl)-5-propan-2-yl(2,3-13C2)pyrrol-1-yl]-3,5-dihydroxyheptanoate)
CID 10582141
azanium 7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
CID 73059202

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-4-(pyridin-2-ylcarbamoyl)pyrrol-1-yl]-3,5-dihydroxyheptanoic acid?
The IUPAC name of (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-4-(pyridin-2-ylcarbamoyl)pyrrol-1-yl]-3,5-dihydroxyheptanoic acid (CID 10007950) is (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-4-(pyridin-2-ylcarbamoyl)pyrrol-1-yl]-3,5-dihydroxyheptanoic acid.
What is the SMILES notation for (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-4-(pyridin-2-ylcarbamoyl)pyrrol-1-yl]-3,5-dihydroxyheptanoic acid?
The canonical SMILES for (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-4-(pyridin-2-ylcarbamoyl)pyrrol-1-yl]-3,5-dihydroxyheptanoic acid is CC(C)c1c(C(=O)Nc2ccccn2)c(-c2ccccc2)c(-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)-3-phenyl-5-propan-2-yl-4-(pyridin-2-ylcarbamoyl)pyrrol-1-yl]-3,5-dihydroxyheptanoic acid?
The InChIKey is LQIZHEYIMZVFNQ-JWQCQUIFSA-N. The full InChI is InChI=1S/C32H34FN3O5/c1-20(2)30-29(32(41)35-26-10-6-7-16-34-26)28(21-8-4-3-5-9-21)31(22-11-13-23(33)14-12-22)36(30)17-15-24(37)18-25(38)19-27(39)40/h3-14,16,20,24-25,37-38H,15,17-19H2,1-2H3,(H,39,40)(H,34,35,41)/t24-,25-/m1/s1.
What are the key properties of (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-4-(pyridin-2-ylcarbamoyl)pyrrol-1-yl]-3,5-dihydroxyheptanoic acid?
(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-4-(pyridin-2-ylcarbamoyl)pyrrol-1-yl]-3,5-dihydroxyheptanoic acid has a molecular weight of 559.64 g/mol, XLogP of 5.71, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-4-(pyridin-2-ylcarbamoyl)pyrrol-1-yl]-3,5-dihydroxyheptanoic acid is sourced from PubChem (CID 10007950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).