[(3R)-3-aminopiperidin-1-yl]-[4-(3-fluoro-4-isocyanophenyl)-5-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]thiophen-2-yl]methanone

C27H27FN4O2S — CID 171735135

IUPAC[(3R)-3-aminopiperidin-1-yl]-[4-(3-fluoro-4-isocyanophenyl)-5-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]thiophen-2-yl]methanone
SMILES[C-]#[N+]c1ccc(-c2cc(C(=O)N3CCC[C@@H](N)C3)sc2-c2ccc(N3CC[C@H](O)C3)cc2)cc1F
InChIInChI=1S/C27H27FN4O2S/c1-30-24-9-6-18(13-23(24)28)22-14-25(27(34)32-11-2-3-19(29)15-32)35-26(22)17-4-7-20(8-5-17)31-12-10-21(33)16-31/h4-9,13-14,19,21,33H,2-3,10-12,15-16,29H2/t19-,21+/m1/s1
InChIKeyLAKGGWSEISHGPV-CTNGQTDRSA-N
MW490.60 g/mol
LogP4.91
Rot. Bonds4

About [(3R)-3-aminopiperidin-1-yl]-[4-(3-fluoro-4-isocyanophenyl)-5-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]thiophen-2-yl]methanone

[(3R)-3-aminopiperidin-1-yl]-[4-(3-fluoro-4-isocyanophenyl)-5-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]thiophen-2-yl]methanone (PubChem CID 171735135) has the molecular formula C27H27FN4O2S and a molecular weight of 490.60 g/mol. Its IUPAC name is [(3R)-3-aminopiperidin-1-yl]-[4-(3-fluoro-4-isocyanophenyl)-5-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]thiophen-2-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-aminopiperidin-1-yl]-[4-(3-fluoro-4-isocyanophenyl)-5-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]thiophen-2-yl]methanone
PubChem CID171735135
Molecular FormulaC27H27FN4O2S
Molecular Weight490.60 g/mol
Exact Mass490.18
IUPAC Name[(3R)-3-aminopiperidin-1-yl]-[4-(3-fluoro-4-isocyanophenyl)-5-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]thiophen-2-yl]methanone
SMILES[C-]#[N+]c1ccc(-c2cc(C(=O)N3CCC[C@@H](N)C3)sc2-c2ccc(N3CC[C@H](O)C3)cc2)cc1F
InChIInChI=1S/C27H27FN4O2S/c1-30-24-9-6-18(13-23(24)28)22-14-25(27(34)32-11-2-3-19(29)15-32)35-26(22)17-4-7-20(8-5-17)31-12-10-21(33)16-31/h4-9,13-14,19,21,33H,2-3,10-12,15-16,29H2/t19-,21+/m1/s1
InChIKeyLAKGGWSEISHGPV-CTNGQTDRSA-N
XLogP4.91
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 54.91
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

[(3R)-3-aminopiperidin-1-yl]-[4-(3-fluoro-4-isocyanophenyl)-5-[4-(3-hydroxypyrrolidin-1-yl)phenyl]thiophen-2-yl]methanone
CID 171735272
1,4-diazepan-1-yl-[4-(3-fluoro-4-isocyanophenyl)-5-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]thiophen-2-yl]methanone
CID 171735009
[(3R)-3-(dimethylamino)piperidin-1-yl]-[4-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]methanone
CID 171735103
4-[5-(3-aminopiperidine-1-carbonyl)-2-(4-methylsulfonylphenyl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174165844
4-[5-(3-aminopiperidine-1-carbonyl)-2-(2-amino-4-pyridinyl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174165826
4-[2-(3-amino-4-hydrazinylphenyl)-5-(3-aminopiperidine-1-carbonyl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174166644
4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-pyrazolo[1,5-a]pyridin-5-ylthiophen-3-yl]-2-fluorobenzonitrile
CID 171990542
[(3R)-3-aminopiperidin-1-yl]-[4-(3-fluoro-4-isocyanophenyl)-5-[4-(methoxymethyl)phenyl]-1-methylpyrrol-2-yl]methanone
CID 140909847
tert-butyl N-[(3R)-1-[4-(3-fluoro-4-isocyanophenyl)-5-(2-fluoro-4-methoxyphenyl)thiophene-2-carbonyl]piperidin-3-yl]carbamate
CID 171735130
4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-imidazo[1,2-b]pyridazin-6-ylthiophen-3-yl]-2-fluorobenzonitrile
CID 174166021
4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-(1,2-benzoxazol-5-yl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174166015
[4-(3-fluoro-4-isocyanophenyl)-5-[1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]thiophen-2-yl]-[(3R)-3-(methylamino)piperidin-1-yl]methanone
CID 171735053

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-aminopiperidin-1-yl]-[4-(3-fluoro-4-isocyanophenyl)-5-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]thiophen-2-yl]methanone?
The IUPAC name of [(3R)-3-aminopiperidin-1-yl]-[4-(3-fluoro-4-isocyanophenyl)-5-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]thiophen-2-yl]methanone (CID 171735135) is [(3R)-3-aminopiperidin-1-yl]-[4-(3-fluoro-4-isocyanophenyl)-5-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]thiophen-2-yl]methanone.
What is the SMILES notation for [(3R)-3-aminopiperidin-1-yl]-[4-(3-fluoro-4-isocyanophenyl)-5-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]thiophen-2-yl]methanone?
The canonical SMILES for [(3R)-3-aminopiperidin-1-yl]-[4-(3-fluoro-4-isocyanophenyl)-5-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]thiophen-2-yl]methanone is [C-]#[N+]c1ccc(-c2cc(C(=O)N3CCC[C@@H](N)C3)sc2-c2ccc(N3CC[C@H](O)C3)cc2)cc1F.
What is the InChIKey of [(3R)-3-aminopiperidin-1-yl]-[4-(3-fluoro-4-isocyanophenyl)-5-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]thiophen-2-yl]methanone?
The InChIKey is LAKGGWSEISHGPV-CTNGQTDRSA-N. The full InChI is InChI=1S/C27H27FN4O2S/c1-30-24-9-6-18(13-23(24)28)22-14-25(27(34)32-11-2-3-19(29)15-32)35-26(22)17-4-7-20(8-5-17)31-12-10-21(33)16-31/h4-9,13-14,19,21,33H,2-3,10-12,15-16,29H2/t19-,21+/m1/s1.
What are the key properties of [(3R)-3-aminopiperidin-1-yl]-[4-(3-fluoro-4-isocyanophenyl)-5-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]thiophen-2-yl]methanone?
[(3R)-3-aminopiperidin-1-yl]-[4-(3-fluoro-4-isocyanophenyl)-5-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]thiophen-2-yl]methanone has a molecular weight of 490.60 g/mol, XLogP of 4.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-aminopiperidin-1-yl]-[4-(3-fluoro-4-isocyanophenyl)-5-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]thiophen-2-yl]methanone is sourced from PubChem (CID 171735135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).