4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-3-(3-fluoro-4-isocyanophenyl)-2-(4-methoxyphenyl)pyrrol-1-yl]butanamide

C28H30FN5O3 — CID 140909983

IUPAC4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-3-(3-fluoro-4-isocyanophenyl)-2-(4-methoxyphenyl)pyrrol-1-yl]butanamide
SMILES[C-]#[N+]c1ccc(-c2cc(C(=O)N3CCC[C@@H](N)C3)n(CCCC(N)=O)c2-c2ccc(OC)cc2)cc1F
InChIInChI=1S/C28H30FN5O3/c1-32-24-12-9-19(15-23(24)29)22-16-25(28(36)33-13-3-5-20(30)17-33)34(14-4-6-26(31)35)27(22)18-7-10-21(37-2)11-8-18/h7-12,15-16,20H,3-6,13-14,17,30H2,2H3,(H2,31,35)/t20-/m1/s1
InChIKeySZYWTYPHDCHTMN-HXUWFJFHSA-N
MW503.58 g/mol
LogP4.35
Rot. Bonds8

About 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-3-(3-fluoro-4-isocyanophenyl)-2-(4-methoxyphenyl)pyrrol-1-yl]butanamide

4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-3-(3-fluoro-4-isocyanophenyl)-2-(4-methoxyphenyl)pyrrol-1-yl]butanamide (PubChem CID 140909983) has the molecular formula C28H30FN5O3 and a molecular weight of 503.58 g/mol. Its IUPAC name is 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-3-(3-fluoro-4-isocyanophenyl)-2-(4-methoxyphenyl)pyrrol-1-yl]butanamide.

Molecular Properties

Compound Name4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-3-(3-fluoro-4-isocyanophenyl)-2-(4-methoxyphenyl)pyrrol-1-yl]butanamide
PubChem CID140909983
Molecular FormulaC28H30FN5O3
Molecular Weight503.58 g/mol
Exact Mass503.23
IUPAC Name4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-3-(3-fluoro-4-isocyanophenyl)-2-(4-methoxyphenyl)pyrrol-1-yl]butanamide
SMILES[C-]#[N+]c1ccc(-c2cc(C(=O)N3CCC[C@@H](N)C3)n(CCCC(N)=O)c2-c2ccc(OC)cc2)cc1F
InChIInChI=1S/C28H30FN5O3/c1-32-24-12-9-19(15-23(24)29)22-16-25(28(36)33-13-3-5-20(30)17-33)34(14-4-6-26(31)35)27(22)18-7-10-21(37-2)11-8-18/h7-12,15-16,20H,3-6,13-14,17,30H2,2H3,(H2,31,35)/t20-/m1/s1
InChIKeySZYWTYPHDCHTMN-HXUWFJFHSA-N
XLogP4.35
TPSA107.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-[5-[(3R)-3-aminopiperidine-1-carbonyl]-3-(4-cyano-3-fluorophenyl)-2-(4-methoxyphenyl)pyrrol-1-yl]acetamide
CID 118642931
[(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)-1-(2-hydroxyethyl)-2-(4-methoxyphenyl)pyrrol-3-yl]-2-fluorobenzonitrile
CID 135326424
4-[5-(3-aminopiperidine-1-carbonyl)-1-(2-hydroxyethyl)-2-(4-methoxyphenyl)pyrrol-3-yl]benzonitrile
CID 135326414
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-hydroxyethyl)-2-(4-methylphenyl)pyrrol-3-yl]-2-fluorobenzonitrile
CID 135326461
1-[(3R)-3-aminopiperidin-1-yl]-2-[3-(3-fluoro-4-isocyanophenyl)-4-(1-methylindazol-5-yl)pyrazol-1-yl]ethanone
CID 163821170
1-[(3S)-3-aminopyrrolidin-1-yl]-2-[3-(3-fluoro-4-isocyanophenyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]ethanone
CID 163725775
[(3R)-3-aminopyrrolidin-1-yl]-[5-chloro-2-(3-fluoro-4-isocyanophenyl)-1-(4-methoxyphenyl)imidazol-4-yl]methanone
CID 140910069
4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2-methoxyethyl)-2-(2-methylindazol-5-yl)pyrrol-3-yl]-2-fluorobenzonitrile
CID 118626726
[(3R)-3-aminopyrrolidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-1-(4-methoxyphenyl)-5-(trifluoromethyl)imidazol-4-yl]methanone
CID 140909894
[(3S)-3-aminopiperidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-1-(5-fluoro-6-methoxy-3-pyridinyl)-5-methylimidazol-4-yl]methanone
CID 140909933

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-3-(3-fluoro-4-isocyanophenyl)-2-(4-methoxyphenyl)pyrrol-1-yl]butanamide?
The IUPAC name of 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-3-(3-fluoro-4-isocyanophenyl)-2-(4-methoxyphenyl)pyrrol-1-yl]butanamide (CID 140909983) is 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-3-(3-fluoro-4-isocyanophenyl)-2-(4-methoxyphenyl)pyrrol-1-yl]butanamide.
What is the SMILES notation for 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-3-(3-fluoro-4-isocyanophenyl)-2-(4-methoxyphenyl)pyrrol-1-yl]butanamide?
The canonical SMILES for 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-3-(3-fluoro-4-isocyanophenyl)-2-(4-methoxyphenyl)pyrrol-1-yl]butanamide is [C-]#[N+]c1ccc(-c2cc(C(=O)N3CCC[C@@H](N)C3)n(CCCC(N)=O)c2-c2ccc(OC)cc2)cc1F.
What is the InChIKey of 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-3-(3-fluoro-4-isocyanophenyl)-2-(4-methoxyphenyl)pyrrol-1-yl]butanamide?
The InChIKey is SZYWTYPHDCHTMN-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H30FN5O3/c1-32-24-12-9-19(15-23(24)29)22-16-25(28(36)33-13-3-5-20(30)17-33)34(14-4-6-26(31)35)27(22)18-7-10-21(37-2)11-8-18/h7-12,15-16,20H,3-6,13-14,17,30H2,2H3,(H2,31,35)/t20-/m1/s1.
What are the key properties of 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-3-(3-fluoro-4-isocyanophenyl)-2-(4-methoxyphenyl)pyrrol-1-yl]butanamide?
4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-3-(3-fluoro-4-isocyanophenyl)-2-(4-methoxyphenyl)pyrrol-1-yl]butanamide has a molecular weight of 503.58 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-3-(3-fluoro-4-isocyanophenyl)-2-(4-methoxyphenyl)pyrrol-1-yl]butanamide is sourced from PubChem (CID 140909983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).