4-[[4-[[2-(ethylsulfonylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid

C20H19F3N6O4S — CID 123946120

IUPAC4-[[4-[[2-(ethylsulfonylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid
SMILESCCS(=O)(=O)Nc1ncccc1CNc1nc(Nc2ccc(C(=O)O)cc2)ncc1C(F)(F)F
InChIInChI=1S/C20H19F3N6O4S/c1-2-34(32,33)29-16-13(4-3-9-24-16)10-25-17-15(20(21,22)23)11-26-19(28-17)27-14-7-5-12(6-8-14)18(30)31/h3-9,11H,2,10H2,1H3,(H,24,29)(H,30,31)(H2,25,26,27,28)
InChIKeyGWCVXEVFTHJIHF-UHFFFAOYSA-N
MW496.47 g/mol
LogP3.71
Rot. Bonds9

About 4-[[4-[[2-(ethylsulfonylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid

4-[[4-[[2-(ethylsulfonylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid (PubChem CID 123946120) has the molecular formula C20H19F3N6O4S and a molecular weight of 496.47 g/mol. Its IUPAC name is 4-[[4-[[2-(ethylsulfonylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-[[2-(ethylsulfonylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid
PubChem CID123946120
Molecular FormulaC20H19F3N6O4S
Molecular Weight496.47 g/mol
Exact Mass496.11
IUPAC Name4-[[4-[[2-(ethylsulfonylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid
SMILESCCS(=O)(=O)Nc1ncccc1CNc1nc(Nc2ccc(C(=O)O)cc2)ncc1C(F)(F)F
InChIInChI=1S/C20H19F3N6O4S/c1-2-34(32,33)29-16-13(4-3-9-24-16)10-25-17-15(20(21,22)23)11-26-19(28-17)27-14-7-5-12(6-8-14)18(30)31/h3-9,11H,2,10H2,1H3,(H,24,29)(H,30,31)(H2,25,26,27,28)
InChIKeyGWCVXEVFTHJIHF-UHFFFAOYSA-N
XLogP3.71
TPSA146.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.47
LogP ≤ 53.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-[[4-[[2-(ethylsulfonylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid with MolForge

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Related Compounds

N-[3-[[[2-(4-acetylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide
CID 91409822
N-[3-[[[2-[4-(piperidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide
CID 90697814
N-[3-[[[2-(4-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide
CID 123417886
4-[[4-[[2-(ethylsulfonylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 67100254
N-[3-[[[2-[(2-methoxy-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide
CID 90819017
2-[[4-[[2-(ethylsulfonylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 123719069
N-[3-[[[2-[3-(methanesulfonamidomethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide
CID 91513028
N-[3-[[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]ethanesulfonamide
CID 91090473
N-[4-[[4-[[2-(ethylsulfonylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methylpiperidin-4-yl]benzamide
CID 140564556
N-[2-[[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-6-methylphenyl]ethanesulfonamide
CID 90868413
4-[[4-[[3-(ethylsulfonylamino)phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 67099519
4-[4-[[2-(ethylsulfonylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]oxybenzamide
CID 67099993

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[2-(ethylsulfonylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[4-[[2-(ethylsulfonylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid (CID 123946120) is 4-[[4-[[2-(ethylsulfonylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-[[2-(ethylsulfonylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[4-[[2-(ethylsulfonylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid is CCS(=O)(=O)Nc1ncccc1CNc1nc(Nc2ccc(C(=O)O)cc2)ncc1C(F)(F)F.
What is the InChIKey of 4-[[4-[[2-(ethylsulfonylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid?
The InChIKey is GWCVXEVFTHJIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N6O4S/c1-2-34(32,33)29-16-13(4-3-9-24-16)10-25-17-15(20(21,22)23)11-26-19(28-17)27-14-7-5-12(6-8-14)18(30)31/h3-9,11H,2,10H2,1H3,(H,24,29)(H,30,31)(H2,25,26,27,28).
What are the key properties of 4-[[4-[[2-(ethylsulfonylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid?
4-[[4-[[2-(ethylsulfonylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid has a molecular weight of 496.47 g/mol, XLogP of 3.71, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[2-(ethylsulfonylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid is sourced from PubChem (CID 123946120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).