[(3R)-3-aminopiperidin-1-yl]-[4-(3-fluoro-4-isocyanophenyl)-5-[4-(methoxymethyl)phenyl]-1-methylpyrrol-2-yl]methanone

C26H27FN4O2 — CID 140909847

IUPAC[(3R)-3-aminopiperidin-1-yl]-[4-(3-fluoro-4-isocyanophenyl)-5-[4-(methoxymethyl)phenyl]-1-methylpyrrol-2-yl]methanone
SMILES[C-]#[N+]c1ccc(-c2cc(C(=O)N3CCC[C@@H](N)C3)n(C)c2-c2ccc(COC)cc2)cc1F
InChIInChI=1S/C26H27FN4O2/c1-29-23-11-10-19(13-22(23)27)21-14-24(26(32)31-12-4-5-20(28)15-31)30(2)25(21)18-8-6-17(7-9-18)16-33-3/h6-11,13-14,20H,4-5,12,15-16,28H2,2-3H3/t20-/m1/s1
InChIKeyIQYDUYMNTHDKKX-HXUWFJFHSA-N
MW446.53 g/mol
LogP4.76
Rot. Bonds5

About [(3R)-3-aminopiperidin-1-yl]-[4-(3-fluoro-4-isocyanophenyl)-5-[4-(methoxymethyl)phenyl]-1-methylpyrrol-2-yl]methanone

[(3R)-3-aminopiperidin-1-yl]-[4-(3-fluoro-4-isocyanophenyl)-5-[4-(methoxymethyl)phenyl]-1-methylpyrrol-2-yl]methanone (PubChem CID 140909847) has the molecular formula C26H27FN4O2 and a molecular weight of 446.53 g/mol. Its IUPAC name is [(3R)-3-aminopiperidin-1-yl]-[4-(3-fluoro-4-isocyanophenyl)-5-[4-(methoxymethyl)phenyl]-1-methylpyrrol-2-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-aminopiperidin-1-yl]-[4-(3-fluoro-4-isocyanophenyl)-5-[4-(methoxymethyl)phenyl]-1-methylpyrrol-2-yl]methanone
PubChem CID140909847
Molecular FormulaC26H27FN4O2
Molecular Weight446.53 g/mol
Exact Mass446.21
IUPAC Name[(3R)-3-aminopiperidin-1-yl]-[4-(3-fluoro-4-isocyanophenyl)-5-[4-(methoxymethyl)phenyl]-1-methylpyrrol-2-yl]methanone
SMILES[C-]#[N+]c1ccc(-c2cc(C(=O)N3CCC[C@@H](N)C3)n(C)c2-c2ccc(COC)cc2)cc1F
InChIInChI=1S/C26H27FN4O2/c1-29-23-11-10-19(13-22(23)27)21-14-24(26(32)31-12-4-5-20(28)15-31)30(2)25(21)18-8-6-17(7-9-18)16-33-3/h6-11,13-14,20H,4-5,12,15-16,28H2,2-3H3/t20-/m1/s1
InChIKeyIQYDUYMNTHDKKX-HXUWFJFHSA-N
XLogP4.76
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-3-(3-fluoro-4-isocyanophenyl)-2-(4-methoxyphenyl)pyrrol-1-yl]butanamide
CID 140909983
[(3S)-3-aminopiperidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-1-(5-fluoro-6-methoxy-3-pyridinyl)-5-methylimidazol-4-yl]methanone
CID 140909933
[(3R)-3-aminopiperidin-1-yl]-[4-(3-fluoro-4-isocyanophenyl)-5-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]thiophen-2-yl]methanone
CID 171735135
[(3R)-3-aminopiperidin-1-yl]-[4-(3-fluoro-4-isocyanophenyl)-5-[4-(3-hydroxypyrrolidin-1-yl)phenyl]thiophen-2-yl]methanone
CID 171735272
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]-2-fluorobenzonitrile
CID 135326424
1-[(3R)-3-aminopiperidin-1-yl]-2-[3-(3-fluoro-4-isocyanophenyl)-4-(1-methylindazol-5-yl)pyrazol-1-yl]ethanone
CID 163821170
2-(4-aminocyclohexyl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(methoxymethyl)phenyl]-3-methylpyrimidin-4-one
CID 123458029
4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2-hydroxyethyl)-2-(4-methylphenyl)pyrrol-3-yl]-2-fluorobenzonitrile
CID 135326461
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-aminopiperidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-1-(3-fluoro-2-methylindazol-5-yl)-5-methylimidazol-4-yl]methanone
CID 140909850
[(3S)-3-aminopiperidin-1-yl]-[5-cyclopropyl-2-(3-fluoro-4-isocyanophenyl)-1-(6-methoxy-3-pyridinyl)imidazol-4-yl]methanone
CID 140909929

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-aminopiperidin-1-yl]-[4-(3-fluoro-4-isocyanophenyl)-5-[4-(methoxymethyl)phenyl]-1-methylpyrrol-2-yl]methanone?
The IUPAC name of [(3R)-3-aminopiperidin-1-yl]-[4-(3-fluoro-4-isocyanophenyl)-5-[4-(methoxymethyl)phenyl]-1-methylpyrrol-2-yl]methanone (CID 140909847) is [(3R)-3-aminopiperidin-1-yl]-[4-(3-fluoro-4-isocyanophenyl)-5-[4-(methoxymethyl)phenyl]-1-methylpyrrol-2-yl]methanone.
What is the SMILES notation for [(3R)-3-aminopiperidin-1-yl]-[4-(3-fluoro-4-isocyanophenyl)-5-[4-(methoxymethyl)phenyl]-1-methylpyrrol-2-yl]methanone?
The canonical SMILES for [(3R)-3-aminopiperidin-1-yl]-[4-(3-fluoro-4-isocyanophenyl)-5-[4-(methoxymethyl)phenyl]-1-methylpyrrol-2-yl]methanone is [C-]#[N+]c1ccc(-c2cc(C(=O)N3CCC[C@@H](N)C3)n(C)c2-c2ccc(COC)cc2)cc1F.
What is the InChIKey of [(3R)-3-aminopiperidin-1-yl]-[4-(3-fluoro-4-isocyanophenyl)-5-[4-(methoxymethyl)phenyl]-1-methylpyrrol-2-yl]methanone?
The InChIKey is IQYDUYMNTHDKKX-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H27FN4O2/c1-29-23-11-10-19(13-22(23)27)21-14-24(26(32)31-12-4-5-20(28)15-31)30(2)25(21)18-8-6-17(7-9-18)16-33-3/h6-11,13-14,20H,4-5,12,15-16,28H2,2-3H3/t20-/m1/s1.
What are the key properties of [(3R)-3-aminopiperidin-1-yl]-[4-(3-fluoro-4-isocyanophenyl)-5-[4-(methoxymethyl)phenyl]-1-methylpyrrol-2-yl]methanone?
[(3R)-3-aminopiperidin-1-yl]-[4-(3-fluoro-4-isocyanophenyl)-5-[4-(methoxymethyl)phenyl]-1-methylpyrrol-2-yl]methanone has a molecular weight of 446.53 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-aminopiperidin-1-yl]-[4-(3-fluoro-4-isocyanophenyl)-5-[4-(methoxymethyl)phenyl]-1-methylpyrrol-2-yl]methanone is sourced from PubChem (CID 140909847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).