(2-amino-1,3-benzothiazol-7-yl)-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]methanone;formic acid

C20H19F2N3O3S — CID 171325724

IUPAC(2-amino-1,3-benzothiazol-7-yl)-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]methanone;formic acid
SMILESNc1nc2cccc(C(=O)N3CCC(Cc4cc(F)cc(F)c4)C3)c2s1.O=CO
InChIInChI=1S/C19H17F2N3OS.CH2O2/c20-13-7-12(8-14(21)9-13)6-11-4-5-24(10-11)18(25)15-2-1-3-16-17(15)26-19(22)23-16;2-1-3/h1-3,7-9,11H,4-6,10H2,(H2,22,23);1H,(H,2,3)
InChIKeyOAQFUJLHRMLWGO-UHFFFAOYSA-N
MW419.45 g/mol
LogP3.56
Rot. Bonds3

About (2-amino-1,3-benzothiazol-7-yl)-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]methanone;formic acid

(2-amino-1,3-benzothiazol-7-yl)-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]methanone;formic acid (PubChem CID 171325724) has the molecular formula C20H19F2N3O3S and a molecular weight of 419.45 g/mol. Its IUPAC name is (2-amino-1,3-benzothiazol-7-yl)-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]methanone;formic acid.

Molecular Properties

Compound Name(2-amino-1,3-benzothiazol-7-yl)-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]methanone;formic acid
PubChem CID171325724
Molecular FormulaC20H19F2N3O3S
Molecular Weight419.45 g/mol
Exact Mass419.11
IUPAC Name(2-amino-1,3-benzothiazol-7-yl)-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]methanone;formic acid
SMILESNc1nc2cccc(C(=O)N3CCC(Cc4cc(F)cc(F)c4)C3)c2s1.O=CO
InChIInChI=1S/C19H17F2N3OS.CH2O2/c20-13-7-12(8-14(21)9-13)6-11-4-5-24(10-11)18(25)15-2-1-3-16-17(15)26-19(22)23-16;2-1-3/h1-3,7-9,11H,4-6,10H2,(H2,22,23);1H,(H,2,3)
InChIKeyOAQFUJLHRMLWGO-UHFFFAOYSA-N
XLogP3.56
TPSA96.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]-[2-(1,2,4-triazol-4-yl)phenyl]methanone
CID 166621585
3-[3-[(3,5-difluorophenyl)methyl]pyrrolidine-1-carbonyl]-1H-pyridin-2-one
CID 166615901
1-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 166623282
[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]-(4-hydroxy-1-methylpiperidin-4-yl)methanone;formic acid
CID 171709578
(1-aminocyclobutyl)-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]methanone;hydrochloride
CID 171712189
[3-[(3,4-difluorophenyl)methyl]pyrrolidin-1-yl]-(2,3-dihydroxyphenyl)methanone
CID 122139592
2,2,2-trifluoro-1-[(3S)-3-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]ethanone
CID 90117452
(2-amino-3-fluorophenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 112625110
3-[3-[(4-fluorophenyl)methyl]pyrrolidine-1-carbonyl]benzoic acid
CID 120691977
2-[3-(2-aminoethoxy)phenyl]-1-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]ethanone;hydrochloride
CID 171712197
(2-amino-5-fluoro-3-nitrophenyl)-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]methanone
CID 71938373
3-[[(3S)-1-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]methyl]benzamide
CID 95709175

Frequently Asked Questions

What is the IUPAC name of (2-amino-1,3-benzothiazol-7-yl)-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]methanone;formic acid?
The IUPAC name of (2-amino-1,3-benzothiazol-7-yl)-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]methanone;formic acid (CID 171325724) is (2-amino-1,3-benzothiazol-7-yl)-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]methanone;formic acid.
What is the SMILES notation for (2-amino-1,3-benzothiazol-7-yl)-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]methanone;formic acid?
The canonical SMILES for (2-amino-1,3-benzothiazol-7-yl)-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]methanone;formic acid is Nc1nc2cccc(C(=O)N3CCC(Cc4cc(F)cc(F)c4)C3)c2s1.O=CO.
What is the InChIKey of (2-amino-1,3-benzothiazol-7-yl)-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]methanone;formic acid?
The InChIKey is OAQFUJLHRMLWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3OS.CH2O2/c20-13-7-12(8-14(21)9-13)6-11-4-5-24(10-11)18(25)15-2-1-3-16-17(15)26-19(22)23-16;2-1-3/h1-3,7-9,11H,4-6,10H2,(H2,22,23);1H,(H,2,3).
What are the key properties of (2-amino-1,3-benzothiazol-7-yl)-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]methanone;formic acid?
(2-amino-1,3-benzothiazol-7-yl)-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]methanone;formic acid has a molecular weight of 419.45 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-1,3-benzothiazol-7-yl)-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]methanone;formic acid is sourced from PubChem (CID 171325724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).