3-[[(3S)-2-oxo-3-[(5-pyridin-4-ylthiophen-2-yl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid

C23H22F3N5O5S2 — CID 22883537

IUPAC3-[[(3S)-2-oxo-3-[(5-pyridin-4-ylthiophen-2-yl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4ccncc4)s3)C2=O)c1
InChIInChI=1S/C21H21N5O3S2.C2HF3O2/c22-20(23)16-3-1-2-14(12-16)13-26-11-8-17(21(26)27)25-31(28,29)19-5-4-18(30-19)15-6-9-24-10-7-15;3-2(4,5)1(6)7/h1-7,9-10,12,17,25H,8,11,13H2,(H3,22,23);(H,6,7)/t17-;/m0./s1
InChIKeyICMGZUPUXLLGJH-LMOVPXPDSA-N
MW569.59 g/mol
LogP2.81
Rot. Bonds7

About 3-[[(3S)-2-oxo-3-[(5-pyridin-4-ylthiophen-2-yl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid

3-[[(3S)-2-oxo-3-[(5-pyridin-4-ylthiophen-2-yl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid (PubChem CID 22883537) has the molecular formula C23H22F3N5O5S2 and a molecular weight of 569.59 g/mol. Its IUPAC name is 3-[[(3S)-2-oxo-3-[(5-pyridin-4-ylthiophen-2-yl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[(3S)-2-oxo-3-[(5-pyridin-4-ylthiophen-2-yl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid
PubChem CID22883537
Molecular FormulaC23H22F3N5O5S2
Molecular Weight569.59 g/mol
Exact Mass569.10
IUPAC Name3-[[(3S)-2-oxo-3-[(5-pyridin-4-ylthiophen-2-yl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4ccncc4)s3)C2=O)c1
InChIInChI=1S/C21H21N5O3S2.C2HF3O2/c22-20(23)16-3-1-2-14(12-16)13-26-11-8-17(21(26)27)25-31(28,29)19-5-4-18(30-19)15-6-9-24-10-7-15;3-2(4,5)1(6)7/h1-7,9-10,12,17,25H,8,11,13H2,(H3,22,23);(H,6,7)/t17-;/m0./s1
InChIKeyICMGZUPUXLLGJH-LMOVPXPDSA-N
XLogP2.81
TPSA166.54 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.59
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-2-oxo-3-[(5-pyridin-4-ylthiophen-2-yl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[(3S)-2-oxo-3-[(5-pyridin-4-ylthiophen-2-yl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid (CID 22883537) is 3-[[(3S)-2-oxo-3-[(5-pyridin-4-ylthiophen-2-yl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[(3S)-2-oxo-3-[(5-pyridin-4-ylthiophen-2-yl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[(3S)-2-oxo-3-[(5-pyridin-4-ylthiophen-2-yl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4ccncc4)s3)C2=O)c1.
What is the InChIKey of 3-[[(3S)-2-oxo-3-[(5-pyridin-4-ylthiophen-2-yl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid?
The InChIKey is ICMGZUPUXLLGJH-LMOVPXPDSA-N. The full InChI is InChI=1S/C21H21N5O3S2.C2HF3O2/c22-20(23)16-3-1-2-14(12-16)13-26-11-8-17(21(26)27)25-31(28,29)19-5-4-18(30-19)15-6-9-24-10-7-15;3-2(4,5)1(6)7/h1-7,9-10,12,17,25H,8,11,13H2,(H3,22,23);(H,6,7)/t17-;/m0./s1.
What are the key properties of 3-[[(3S)-2-oxo-3-[(5-pyridin-4-ylthiophen-2-yl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid?
3-[[(3S)-2-oxo-3-[(5-pyridin-4-ylthiophen-2-yl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid has a molecular weight of 569.59 g/mol, XLogP of 2.81, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-2-oxo-3-[(5-pyridin-4-ylthiophen-2-yl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22883537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).