2-[5-[(3R)-3-aminopiperidine-1-carbonyl]-3-(4-cyano-3-fluorophenyl)-2-(4-methoxyphenyl)pyrrol-1-yl]acetamide

C26H26FN5O3 — CID 118642931

IUPAC2-[5-[(3R)-3-aminopiperidine-1-carbonyl]-3-(4-cyano-3-fluorophenyl)-2-(4-methoxyphenyl)pyrrol-1-yl]acetamide
SMILESCOc1ccc(-c2c(-c3ccc(C#N)c(F)c3)cc(C(=O)N3CCC[C@@H](N)C3)n2CC(N)=O)cc1
InChIInChI=1S/C26H26FN5O3/c1-35-20-8-6-16(7-9-20)25-21(17-4-5-18(13-28)22(27)11-17)12-23(32(25)15-24(30)33)26(34)31-10-2-3-19(29)14-31/h4-9,11-12,19H,2-3,10,14-15,29H2,1H3,(H2,30,33)/t19-/m1/s1
InChIKeyNZZLUNMLNKCNIZ-LJQANCHMSA-N
MW475.52 g/mol
LogP2.89
Rot. Bonds6

About 2-[5-[(3R)-3-aminopiperidine-1-carbonyl]-3-(4-cyano-3-fluorophenyl)-2-(4-methoxyphenyl)pyrrol-1-yl]acetamide

2-[5-[(3R)-3-aminopiperidine-1-carbonyl]-3-(4-cyano-3-fluorophenyl)-2-(4-methoxyphenyl)pyrrol-1-yl]acetamide (PubChem CID 118642931) has the molecular formula C26H26FN5O3 and a molecular weight of 475.52 g/mol. Its IUPAC name is 2-[5-[(3R)-3-aminopiperidine-1-carbonyl]-3-(4-cyano-3-fluorophenyl)-2-(4-methoxyphenyl)pyrrol-1-yl]acetamide.

Molecular Properties

Compound Name2-[5-[(3R)-3-aminopiperidine-1-carbonyl]-3-(4-cyano-3-fluorophenyl)-2-(4-methoxyphenyl)pyrrol-1-yl]acetamide
PubChem CID118642931
Molecular FormulaC26H26FN5O3
Molecular Weight475.52 g/mol
Exact Mass475.20
IUPAC Name2-[5-[(3R)-3-aminopiperidine-1-carbonyl]-3-(4-cyano-3-fluorophenyl)-2-(4-methoxyphenyl)pyrrol-1-yl]acetamide
SMILESCOc1ccc(-c2c(-c3ccc(C#N)c(F)c3)cc(C(=O)N3CCC[C@@H](N)C3)n2CC(N)=O)cc1
InChIInChI=1S/C26H26FN5O3/c1-35-20-8-6-16(7-9-20)25-21(17-4-5-18(13-28)22(27)11-17)12-23(32(25)15-24(30)33)26(34)31-10-2-3-19(29)14-31/h4-9,11-12,19H,2-3,10,14-15,29H2,1H3,(H2,30,33)/t19-/m1/s1
InChIKeyNZZLUNMLNKCNIZ-LJQANCHMSA-N
XLogP2.89
TPSA127.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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
4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2-hydroxyethyl)-2-(4-methylphenyl)pyrrol-3-yl]-2-fluorobenzonitrile
CID 135326461
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)-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]-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
4-[5-(3-aminopiperidine-1-carbonyl)-2-(2-methylindazol-5-yl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174165832

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3R)-3-aminopiperidine-1-carbonyl]-3-(4-cyano-3-fluorophenyl)-2-(4-methoxyphenyl)pyrrol-1-yl]acetamide?
The IUPAC name of 2-[5-[(3R)-3-aminopiperidine-1-carbonyl]-3-(4-cyano-3-fluorophenyl)-2-(4-methoxyphenyl)pyrrol-1-yl]acetamide (CID 118642931) is 2-[5-[(3R)-3-aminopiperidine-1-carbonyl]-3-(4-cyano-3-fluorophenyl)-2-(4-methoxyphenyl)pyrrol-1-yl]acetamide.
What is the SMILES notation for 2-[5-[(3R)-3-aminopiperidine-1-carbonyl]-3-(4-cyano-3-fluorophenyl)-2-(4-methoxyphenyl)pyrrol-1-yl]acetamide?
The canonical SMILES for 2-[5-[(3R)-3-aminopiperidine-1-carbonyl]-3-(4-cyano-3-fluorophenyl)-2-(4-methoxyphenyl)pyrrol-1-yl]acetamide is COc1ccc(-c2c(-c3ccc(C#N)c(F)c3)cc(C(=O)N3CCC[C@@H](N)C3)n2CC(N)=O)cc1.
What is the InChIKey of 2-[5-[(3R)-3-aminopiperidine-1-carbonyl]-3-(4-cyano-3-fluorophenyl)-2-(4-methoxyphenyl)pyrrol-1-yl]acetamide?
The InChIKey is NZZLUNMLNKCNIZ-LJQANCHMSA-N. The full InChI is InChI=1S/C26H26FN5O3/c1-35-20-8-6-16(7-9-20)25-21(17-4-5-18(13-28)22(27)11-17)12-23(32(25)15-24(30)33)26(34)31-10-2-3-19(29)14-31/h4-9,11-12,19H,2-3,10,14-15,29H2,1H3,(H2,30,33)/t19-/m1/s1.
What are the key properties of 2-[5-[(3R)-3-aminopiperidine-1-carbonyl]-3-(4-cyano-3-fluorophenyl)-2-(4-methoxyphenyl)pyrrol-1-yl]acetamide?
2-[5-[(3R)-3-aminopiperidine-1-carbonyl]-3-(4-cyano-3-fluorophenyl)-2-(4-methoxyphenyl)pyrrol-1-yl]acetamide has a molecular weight of 475.52 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3R)-3-aminopiperidine-1-carbonyl]-3-(4-cyano-3-fluorophenyl)-2-(4-methoxyphenyl)pyrrol-1-yl]acetamide is sourced from PubChem (CID 118642931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).