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

C23H21ClF3N5O5S2 — CID 19351002

IUPAC3-[[3-[(4-chloro-5-pyridin-3-ylthiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(CN2CCC(NS(=O)(=O)c3cc(Cl)c(-c4cccnc4)s3)C2=O)c1
InChIInChI=1S/C21H20ClN5O3S2.C2HF3O2/c22-16-10-18(31-19(16)15-5-2-7-25-11-15)32(29,30)26-17-6-8-27(21(17)28)12-13-3-1-4-14(9-13)20(23)24;3-2(4,5)1(6)7/h1-5,7,9-11,17,26H,6,8,12H2,(H3,23,24);(H,6,7)
InChIKeyZGFIKZJAOVUDOH-UHFFFAOYSA-N
MW604.03 g/mol
LogP3.46
Rot. Bonds7

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

3-[[3-[(4-chloro-5-pyridin-3-ylthiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid (PubChem CID 19351002) has the molecular formula C23H21ClF3N5O5S2 and a molecular weight of 604.03 g/mol. Its IUPAC name is 3-[[3-[(4-chloro-5-pyridin-3-ylthiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[3-[(4-chloro-5-pyridin-3-ylthiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid
PubChem CID19351002
Molecular FormulaC23H21ClF3N5O5S2
Molecular Weight604.03 g/mol
Exact Mass603.06
IUPAC Name3-[[3-[(4-chloro-5-pyridin-3-ylthiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(CN2CCC(NS(=O)(=O)c3cc(Cl)c(-c4cccnc4)s3)C2=O)c1
InChIInChI=1S/C21H20ClN5O3S2.C2HF3O2/c22-16-10-18(31-19(16)15-5-2-7-25-11-15)32(29,30)26-17-6-8-27(21(17)28)12-13-3-1-4-14(9-13)20(23)24;3-2(4,5)1(6)7/h1-5,7,9-11,17,26H,6,8,12H2,(H3,23,24);(H,6,7)
InChIKeyZGFIKZJAOVUDOH-UHFFFAOYSA-N
XLogP3.46
TPSA166.54 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.03
LogP ≤ 53.46
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-[[3-[(4-chloro-5-pyridin-3-ylthiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[3-[(4-chloro-5-pyridin-3-ylthiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid (CID 19351002) is 3-[[3-[(4-chloro-5-pyridin-3-ylthiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[3-[(4-chloro-5-pyridin-3-ylthiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[3-[(4-chloro-5-pyridin-3-ylthiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(CN2CCC(NS(=O)(=O)c3cc(Cl)c(-c4cccnc4)s3)C2=O)c1.
What is the InChIKey of 3-[[3-[(4-chloro-5-pyridin-3-ylthiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZGFIKZJAOVUDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O3S2.C2HF3O2/c22-16-10-18(31-19(16)15-5-2-7-25-11-15)32(29,30)26-17-6-8-27(21(17)28)12-13-3-1-4-14(9-13)20(23)24;3-2(4,5)1(6)7/h1-5,7,9-11,17,26H,6,8,12H2,(H3,23,24);(H,6,7).
What are the key properties of 3-[[3-[(4-chloro-5-pyridin-3-ylthiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid?
3-[[3-[(4-chloro-5-pyridin-3-ylthiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid has a molecular weight of 604.03 g/mol, XLogP of 3.46, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(4-chloro-5-pyridin-3-ylthiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 19351002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).