4-[5-(3-aminopiperidine-1-carbonyl)-1-(2-hydroxyethyl)-2-(4-methoxyphenyl)pyrrol-3-yl]-2-fluorobenzonitrile

C26H27FN4O3 — CID 135326424

IUPAC4-[5-(3-aminopiperidine-1-carbonyl)-1-(2-hydroxyethyl)-2-(4-methoxyphenyl)pyrrol-3-yl]-2-fluorobenzonitrile
SMILESCOc1ccc(-c2c(-c3ccc(C#N)c(F)c3)cc(C(=O)N3CCCC(N)C3)n2CCO)cc1
InChIInChI=1S/C26H27FN4O3/c1-34-21-8-6-17(7-9-21)25-22(18-4-5-19(15-28)23(27)13-18)14-24(31(25)11-12-32)26(33)30-10-2-3-20(29)16-30/h4-9,13-14,20,32H,2-3,10-12,16,29H2,1H3
InChIKeyVRUBPVHITXOTSC-UHFFFAOYSA-N
MW462.53 g/mol
LogP3.40
Rot. Bonds6

About 4-[5-(3-aminopiperidine-1-carbonyl)-1-(2-hydroxyethyl)-2-(4-methoxyphenyl)pyrrol-3-yl]-2-fluorobenzonitrile

4-[5-(3-aminopiperidine-1-carbonyl)-1-(2-hydroxyethyl)-2-(4-methoxyphenyl)pyrrol-3-yl]-2-fluorobenzonitrile (PubChem CID 135326424) has the molecular formula C26H27FN4O3 and a molecular weight of 462.53 g/mol. Its IUPAC name is 4-[5-(3-aminopiperidine-1-carbonyl)-1-(2-hydroxyethyl)-2-(4-methoxyphenyl)pyrrol-3-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-(3-aminopiperidine-1-carbonyl)-1-(2-hydroxyethyl)-2-(4-methoxyphenyl)pyrrol-3-yl]-2-fluorobenzonitrile
PubChem CID135326424
Molecular FormulaC26H27FN4O3
Molecular Weight462.53 g/mol
Exact Mass462.21
IUPAC Name4-[5-(3-aminopiperidine-1-carbonyl)-1-(2-hydroxyethyl)-2-(4-methoxyphenyl)pyrrol-3-yl]-2-fluorobenzonitrile
SMILESCOc1ccc(-c2c(-c3ccc(C#N)c(F)c3)cc(C(=O)N3CCCC(N)C3)n2CCO)cc1
InChIInChI=1S/C26H27FN4O3/c1-34-21-8-6-17(7-9-21)25-22(18-4-5-19(15-28)23(27)13-18)14-24(31(25)11-12-32)26(33)30-10-2-3-20(29)16-30/h4-9,13-14,20,32H,2-3,10-12,16,29H2,1H3
InChIKeyVRUBPVHITXOTSC-UHFFFAOYSA-N
XLogP3.40
TPSA104.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2-hydroxyethyl)-2-(4-methylphenyl)pyrrol-3-yl]-2-fluorobenzonitrile
CID 135326461
2-[5-[(3R)-3-aminopiperidine-1-carbonyl]-3-(4-cyano-3-fluorophenyl)-2-(4-methoxyphenyl)pyrrol-1-yl]acetamide
CID 118642931
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
4-[3-(4-cyano-3-fluorophenyl)-2-(4-methoxyphenyl)-5-(piperidine-1-carbonyl)pyrrol-1-yl]butanoic acid
CID 144991052
4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-3-(3-fluoro-4-isocyanophenyl)-2-(4-methoxyphenyl)pyrrol-1-yl]butanamide
CID 140909983
4-[5-(3-aminopiperidine-1-carbonyl)-2-(2-methylindazol-5-yl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174165832
4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-fluorobenzonitrile
CID 138745385
4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(4-methoxyphenyl)imidazol-2-yl]-2-fluorobenzonitrile
CID 138745416
(3-aminopiperidin-1-yl)-(3,5-dimethoxyphenyl)methanone;hydrochloride
CID 119377142
4-[5-(3-aminopiperidine-1-carbonyl)-2-(4-methylsulfonylphenyl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174165844
[(3R)-3-aminopiperidin-1-yl]-[4-(3-fluoro-4-isocyanophenyl)-5-[4-(methoxymethyl)phenyl]-1-methylpyrrol-2-yl]methanone
CID 140909847

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-aminopiperidine-1-carbonyl)-1-(2-hydroxyethyl)-2-(4-methoxyphenyl)pyrrol-3-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-(3-aminopiperidine-1-carbonyl)-1-(2-hydroxyethyl)-2-(4-methoxyphenyl)pyrrol-3-yl]-2-fluorobenzonitrile (CID 135326424) is 4-[5-(3-aminopiperidine-1-carbonyl)-1-(2-hydroxyethyl)-2-(4-methoxyphenyl)pyrrol-3-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-(3-aminopiperidine-1-carbonyl)-1-(2-hydroxyethyl)-2-(4-methoxyphenyl)pyrrol-3-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-(3-aminopiperidine-1-carbonyl)-1-(2-hydroxyethyl)-2-(4-methoxyphenyl)pyrrol-3-yl]-2-fluorobenzonitrile is COc1ccc(-c2c(-c3ccc(C#N)c(F)c3)cc(C(=O)N3CCCC(N)C3)n2CCO)cc1.
What is the InChIKey of 4-[5-(3-aminopiperidine-1-carbonyl)-1-(2-hydroxyethyl)-2-(4-methoxyphenyl)pyrrol-3-yl]-2-fluorobenzonitrile?
The InChIKey is VRUBPVHITXOTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O3/c1-34-21-8-6-17(7-9-21)25-22(18-4-5-19(15-28)23(27)13-18)14-24(31(25)11-12-32)26(33)30-10-2-3-20(29)16-30/h4-9,13-14,20,32H,2-3,10-12,16,29H2,1H3.
What are the key properties of 4-[5-(3-aminopiperidine-1-carbonyl)-1-(2-hydroxyethyl)-2-(4-methoxyphenyl)pyrrol-3-yl]-2-fluorobenzonitrile?
4-[5-(3-aminopiperidine-1-carbonyl)-1-(2-hydroxyethyl)-2-(4-methoxyphenyl)pyrrol-3-yl]-2-fluorobenzonitrile has a molecular weight of 462.53 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-aminopiperidine-1-carbonyl)-1-(2-hydroxyethyl)-2-(4-methoxyphenyl)pyrrol-3-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 135326424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).