4-[3-(4-cyano-3-fluorophenyl)-2-(4-methoxyphenyl)-5-(piperidine-1-carbonyl)pyrrol-1-yl]butanoic acid

C28H28FN3O4 — CID 144991052

IUPAC4-[3-(4-cyano-3-fluorophenyl)-2-(4-methoxyphenyl)-5-(piperidine-1-carbonyl)pyrrol-1-yl]butanoic acid
SMILESCOc1ccc(-c2c(-c3ccc(C#N)c(F)c3)cc(C(=O)N3CCCCC3)n2CCCC(=O)O)cc1
InChIInChI=1S/C28H28FN3O4/c1-36-22-11-9-19(10-12-22)27-23(20-7-8-21(18-30)24(29)16-20)17-25(32(27)15-5-6-26(33)34)28(35)31-13-3-2-4-14-31/h7-12,16-17H,2-6,13-15H2,1H3,(H,33,34)
InChIKeyDPGPJTAZDDOCSN-UHFFFAOYSA-N
MW489.55 g/mol
LogP5.33
Rot. Bonds8

About 4-[3-(4-cyano-3-fluorophenyl)-2-(4-methoxyphenyl)-5-(piperidine-1-carbonyl)pyrrol-1-yl]butanoic acid

4-[3-(4-cyano-3-fluorophenyl)-2-(4-methoxyphenyl)-5-(piperidine-1-carbonyl)pyrrol-1-yl]butanoic acid (PubChem CID 144991052) has the molecular formula C28H28FN3O4 and a molecular weight of 489.55 g/mol. Its IUPAC name is 4-[3-(4-cyano-3-fluorophenyl)-2-(4-methoxyphenyl)-5-(piperidine-1-carbonyl)pyrrol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[3-(4-cyano-3-fluorophenyl)-2-(4-methoxyphenyl)-5-(piperidine-1-carbonyl)pyrrol-1-yl]butanoic acid
PubChem CID144991052
Molecular FormulaC28H28FN3O4
Molecular Weight489.55 g/mol
Exact Mass489.21
IUPAC Name4-[3-(4-cyano-3-fluorophenyl)-2-(4-methoxyphenyl)-5-(piperidine-1-carbonyl)pyrrol-1-yl]butanoic acid
SMILESCOc1ccc(-c2c(-c3ccc(C#N)c(F)c3)cc(C(=O)N3CCCCC3)n2CCCC(=O)O)cc1
InChIInChI=1S/C28H28FN3O4/c1-36-22-11-9-19(10-12-22)27-23(20-7-8-21(18-30)24(29)16-20)17-25(32(27)15-5-6-26(33)34)28(35)31-13-3-2-4-14-31/h7-12,16-17H,2-6,13-15H2,1H3,(H,33,34)
InChIKeyDPGPJTAZDDOCSN-UHFFFAOYSA-N
XLogP5.33
TPSA95.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.55
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-(3-aminopiperidine-1-carbonyl)-1-(2-hydroxyethyl)-2-(4-methoxyphenyl)pyrrol-3-yl]-2-fluorobenzonitrile
CID 135326424
2-[5-[(3R)-3-aminopiperidine-1-carbonyl]-3-(4-cyano-3-fluorophenyl)-2-(4-methoxyphenyl)pyrrol-1-yl]acetamide
CID 118642931
4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-3-(3-fluoro-4-isocyanophenyl)-2-(4-methoxyphenyl)pyrrol-1-yl]butanamide
CID 140909983
4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2-hydroxyethyl)-2-(4-methylphenyl)pyrrol-3-yl]-2-fluorobenzonitrile
CID 135326461
4-[5-(3-aminopiperidine-1-carbonyl)-1-(2-hydroxyethyl)-2-(4-methoxyphenyl)pyrrol-3-yl]benzonitrile
CID 135326414
4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2-methoxyethyl)-2-(2-methylindazol-5-yl)pyrrol-3-yl]-2-fluorobenzonitrile
CID 118626726
2-fluoro-4-[2-(3-fluoro-4-methoxyphenyl)-5-(piperidine-1-carbonyl)thiophen-3-yl]benzonitrile
CID 174166067
2-fluoro-4-[2-(4-methoxyphenyl)-1-methyl-5-[4-(methylamino)piperidin-1-yl]-6-oxo-3-pyridinyl]benzonitrile
CID 118614678
2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-2-[(1-methylazepan-2-yl)methoxy]-6-oxopyrimidin-4-yl]benzonitrile
CID 118489741
2-fluoro-4-[2-(4-methoxyphenyl)-1-methyl-6-oxo-5-[[(3S)-pyrrolidin-3-yl]methoxy]-3-pyridinyl]benzonitrile
CID 129130560
3-methoxy-5-(piperidine-1-carbonyl)benzoic acid
CID 58738055
azocan-1-yl-(2-fluoro-4-methoxyphenyl)methanone
CID 113218844

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-cyano-3-fluorophenyl)-2-(4-methoxyphenyl)-5-(piperidine-1-carbonyl)pyrrol-1-yl]butanoic acid?
The IUPAC name of 4-[3-(4-cyano-3-fluorophenyl)-2-(4-methoxyphenyl)-5-(piperidine-1-carbonyl)pyrrol-1-yl]butanoic acid (CID 144991052) is 4-[3-(4-cyano-3-fluorophenyl)-2-(4-methoxyphenyl)-5-(piperidine-1-carbonyl)pyrrol-1-yl]butanoic acid.
What is the SMILES notation for 4-[3-(4-cyano-3-fluorophenyl)-2-(4-methoxyphenyl)-5-(piperidine-1-carbonyl)pyrrol-1-yl]butanoic acid?
The canonical SMILES for 4-[3-(4-cyano-3-fluorophenyl)-2-(4-methoxyphenyl)-5-(piperidine-1-carbonyl)pyrrol-1-yl]butanoic acid is COc1ccc(-c2c(-c3ccc(C#N)c(F)c3)cc(C(=O)N3CCCCC3)n2CCCC(=O)O)cc1.
What is the InChIKey of 4-[3-(4-cyano-3-fluorophenyl)-2-(4-methoxyphenyl)-5-(piperidine-1-carbonyl)pyrrol-1-yl]butanoic acid?
The InChIKey is DPGPJTAZDDOCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O4/c1-36-22-11-9-19(10-12-22)27-23(20-7-8-21(18-30)24(29)16-20)17-25(32(27)15-5-6-26(33)34)28(35)31-13-3-2-4-14-31/h7-12,16-17H,2-6,13-15H2,1H3,(H,33,34).
What are the key properties of 4-[3-(4-cyano-3-fluorophenyl)-2-(4-methoxyphenyl)-5-(piperidine-1-carbonyl)pyrrol-1-yl]butanoic acid?
4-[3-(4-cyano-3-fluorophenyl)-2-(4-methoxyphenyl)-5-(piperidine-1-carbonyl)pyrrol-1-yl]butanoic acid has a molecular weight of 489.55 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-cyano-3-fluorophenyl)-2-(4-methoxyphenyl)-5-(piperidine-1-carbonyl)pyrrol-1-yl]butanoic acid is sourced from PubChem (CID 144991052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).