2-[[2-[4-(2-oxopyrrolidin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfinate

C22H18F3N4O3S- — CID 145477978

IUPAC2-[[2-[4-(2-oxopyrrolidin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfinate
SMILESO=C1CCCN1c1ccc(Nc2cc(Nc3ccccc3S(=O)[O-])c(C(F)(F)F)cn2)cc1
InChIInChI=1S/C22H19F3N4O3S/c23-22(24,25)16-13-26-20(12-18(16)28-17-4-1-2-5-19(17)33(31)32)27-14-7-9-15(10-8-14)29-11-3-6-21(29)30/h1-2,4-5,7-10,12-13H,3,6,11H2,(H,31,32)(H2,26,27,28)/p-1
InChIKeyGJTLJALJLPMIAK-UHFFFAOYSA-M
MW475.47 g/mol
LogP4.95
Rot. Bonds6

About 2-[[2-[4-(2-oxopyrrolidin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfinate

2-[[2-[4-(2-oxopyrrolidin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfinate (PubChem CID 145477978) has the molecular formula C22H18F3N4O3S- and a molecular weight of 475.47 g/mol. Its IUPAC name is 2-[[2-[4-(2-oxopyrrolidin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfinate.

Molecular Properties

Compound Name2-[[2-[4-(2-oxopyrrolidin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfinate
PubChem CID145477978
Molecular FormulaC22H18F3N4O3S-
Molecular Weight475.47 g/mol
Exact Mass475.11
IUPAC Name2-[[2-[4-(2-oxopyrrolidin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfinate
SMILESO=C1CCCN1c1ccc(Nc2cc(Nc3ccccc3S(=O)[O-])c(C(F)(F)F)cn2)cc1
InChIInChI=1S/C22H19F3N4O3S/c23-22(24,25)16-13-26-20(12-18(16)28-17-4-1-2-5-19(17)33(31)32)27-14-7-9-15(10-8-14)29-11-3-6-21(29)30/h1-2,4-5,7-10,12-13H,3,6,11H2,(H,31,32)(H2,26,27,28)/p-1
InChIKeyGJTLJALJLPMIAK-UHFFFAOYSA-M
XLogP4.95
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.47
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(2-oxopyrrolidin-1-yl)-N-[2-(trifluoromethyl)phenyl]benzamide
CID 93174619
1-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 822790
1-[4-[4-(trifluoromethyl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]phenyl]pyrrolidin-2-one
CID 176828115
1-[4-methyl-3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 70195701
1-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]pyrrolidin-2-one
CID 112808160
4-[[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-N-pyridin-2-ylbenzenesulfonamide
CID 92676052
1-[4-(methylamino)phenyl]pyrrolidin-2-one
CID 54310012
2-[4-(2-oxopyrrolidin-1-yl)phenoxy]-N-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]acetamide
CID 55610863
4-[[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 99957298
N-methyl-5-morpholin-4-yl-2-[[2-[(2-oxo-1,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide
CID 58155051
8-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methyl-3,4-dihydro-1H-isoquinoline-1-carbaldehyde
CID 174618240
1-[4-[(6-fluoroquinazolin-4-yl)amino]phenyl]pyrrolidin-2-one
CID 133425306

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(2-oxopyrrolidin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfinate?
The IUPAC name of 2-[[2-[4-(2-oxopyrrolidin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfinate (CID 145477978) is 2-[[2-[4-(2-oxopyrrolidin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfinate.
What is the SMILES notation for 2-[[2-[4-(2-oxopyrrolidin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfinate?
The canonical SMILES for 2-[[2-[4-(2-oxopyrrolidin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfinate is O=C1CCCN1c1ccc(Nc2cc(Nc3ccccc3S(=O)[O-])c(C(F)(F)F)cn2)cc1.
What is the InChIKey of 2-[[2-[4-(2-oxopyrrolidin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfinate?
The InChIKey is GJTLJALJLPMIAK-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H19F3N4O3S/c23-22(24,25)16-13-26-20(12-18(16)28-17-4-1-2-5-19(17)33(31)32)27-14-7-9-15(10-8-14)29-11-3-6-21(29)30/h1-2,4-5,7-10,12-13H,3,6,11H2,(H,31,32)(H2,26,27,28)/p-1.
What are the key properties of 2-[[2-[4-(2-oxopyrrolidin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfinate?
2-[[2-[4-(2-oxopyrrolidin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfinate has a molecular weight of 475.47 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(2-oxopyrrolidin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfinate is sourced from PubChem (CID 145477978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).