cyclopropanecarbonyl chloride;N-[(3S)-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-3-yl]-N-methylcyclopropanecarboxamide;(6-fluoro-3-pyridinyl)-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid

C32H38ClF5N6O6 — CID 157413452

IUPACcyclopropanecarbonyl chloride;N-[(3S)-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-3-yl]-N-methylcyclopropanecarboxamide;(6-fluoro-3-pyridinyl)-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCN(C(=O)C1CC1)[C@H]1CCN(C(=O)c2ccc(F)nc2)C1.CN[C@H]1CCN(C(=O)c2ccc(F)nc2)C1.O=C(Cl)C1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H18FN3O2.C11H14FN3O.C4H5ClO.C2HF3O2/c1-18(14(20)10-2-3-10)12-6-7-19(9-12)15(21)11-4-5-13(16)17-8-11;1-13-9-4-5-15(7-9)11(16)8-2-3-10(12)14-6-8;5-4(6)3-1-2-3;3-2(4,5)1(6)7/h4-5,8,10,12H,2-3,6-7,9H2,1H3;2-3,6,9,13H,4-5,7H2,1H3;3H,1-2H2;(H,6,7)/t12-;9-;;/m00../s1
InChIKeyCOMXBQUDHPXWMF-PGPBKTSMSA-N
MW733.13 g/mol
LogP3.75
Rot. Bonds6

About cyclopropanecarbonyl chloride;N-[(3S)-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-3-yl]-N-methylcyclopropanecarboxamide;(6-fluoro-3-pyridinyl)-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid

cyclopropanecarbonyl chloride;N-[(3S)-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-3-yl]-N-methylcyclopropanecarboxamide;(6-fluoro-3-pyridinyl)-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 157413452) has the molecular formula C32H38ClF5N6O6 and a molecular weight of 733.13 g/mol. Its IUPAC name is cyclopropanecarbonyl chloride;N-[(3S)-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-3-yl]-N-methylcyclopropanecarboxamide;(6-fluoro-3-pyridinyl)-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namecyclopropanecarbonyl chloride;N-[(3S)-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-3-yl]-N-methylcyclopropanecarboxamide;(6-fluoro-3-pyridinyl)-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID157413452
Molecular FormulaC32H38ClF5N6O6
Molecular Weight733.13 g/mol
Exact Mass732.25
IUPAC Namecyclopropanecarbonyl chloride;N-[(3S)-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-3-yl]-N-methylcyclopropanecarboxamide;(6-fluoro-3-pyridinyl)-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCN(C(=O)C1CC1)[C@H]1CCN(C(=O)c2ccc(F)nc2)C1.CN[C@H]1CCN(C(=O)c2ccc(F)nc2)C1.O=C(Cl)C1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H18FN3O2.C11H14FN3O.C4H5ClO.C2HF3O2/c1-18(14(20)10-2-3-10)12-6-7-19(9-12)15(21)11-4-5-13(16)17-8-11;1-13-9-4-5-15(7-9)11(16)8-2-3-10(12)14-6-8;5-4(6)3-1-2-3;3-2(4,5)1(6)7/h4-5,8,10,12H,2-3,6-7,9H2,1H3;2-3,6,9,13H,4-5,7H2,1H3;3H,1-2H2;(H,6,7)/t12-;9-;;/m00../s1
InChIKeyCOMXBQUDHPXWMF-PGPBKTSMSA-N
XLogP3.75
TPSA153.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500733.13
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclopropanecarbonyl chloride;N-[(3S)-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-3-yl]-N-methylcyclopropanecarboxamide;(6-fluoro-3-pyridinyl)-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of cyclopropanecarbonyl chloride;N-[(3S)-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-3-yl]-N-methylcyclopropanecarboxamide;(6-fluoro-3-pyridinyl)-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid (CID 157413452) is cyclopropanecarbonyl chloride;N-[(3S)-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-3-yl]-N-methylcyclopropanecarboxamide;(6-fluoro-3-pyridinyl)-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for cyclopropanecarbonyl chloride;N-[(3S)-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-3-yl]-N-methylcyclopropanecarboxamide;(6-fluoro-3-pyridinyl)-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for cyclopropanecarbonyl chloride;N-[(3S)-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-3-yl]-N-methylcyclopropanecarboxamide;(6-fluoro-3-pyridinyl)-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid is CN(C(=O)C1CC1)[C@H]1CCN(C(=O)c2ccc(F)nc2)C1.CN[C@H]1CCN(C(=O)c2ccc(F)nc2)C1.O=C(Cl)C1CC1.O=C(O)C(F)(F)F.
What is the InChIKey of cyclopropanecarbonyl chloride;N-[(3S)-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-3-yl]-N-methylcyclopropanecarboxamide;(6-fluoro-3-pyridinyl)-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is COMXBQUDHPXWMF-PGPBKTSMSA-N. The full InChI is InChI=1S/C15H18FN3O2.C11H14FN3O.C4H5ClO.C2HF3O2/c1-18(14(20)10-2-3-10)12-6-7-19(9-12)15(21)11-4-5-13(16)17-8-11;1-13-9-4-5-15(7-9)11(16)8-2-3-10(12)14-6-8;5-4(6)3-1-2-3;3-2(4,5)1(6)7/h4-5,8,10,12H,2-3,6-7,9H2,1H3;2-3,6,9,13H,4-5,7H2,1H3;3H,1-2H2;(H,6,7)/t12-;9-;;/m00../s1.
What are the key properties of cyclopropanecarbonyl chloride;N-[(3S)-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-3-yl]-N-methylcyclopropanecarboxamide;(6-fluoro-3-pyridinyl)-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid?
cyclopropanecarbonyl chloride;N-[(3S)-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-3-yl]-N-methylcyclopropanecarboxamide;(6-fluoro-3-pyridinyl)-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 733.13 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropanecarbonyl chloride;N-[(3S)-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-3-yl]-N-methylcyclopropanecarboxamide;(6-fluoro-3-pyridinyl)-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 157413452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).