N-[3-[[[2-(2-benzoylhydrazinyl)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide

C20H20F3N7O3S — CID 152770032

IUPACN-[3-[[[2-(2-benzoylhydrazinyl)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
SMILESCN(c1ncccc1CNc1nc(NNC(=O)c2ccccc2)ncc1C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C20H20F3N7O3S/c1-30(34(2,32)33)17-14(9-6-10-24-17)11-25-16-15(20(21,22)23)12-26-19(27-16)29-28-18(31)13-7-4-3-5-8-13/h3-10,12H,11H2,1-2H3,(H,28,31)(H2,25,26,27,29)
InChIKeySDLYASZFTGAMPZ-UHFFFAOYSA-N
MW495.49 g/mol
LogP2.66
Rot. Bonds8

About N-[3-[[[2-(2-benzoylhydrazinyl)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide

N-[3-[[[2-(2-benzoylhydrazinyl)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide (PubChem CID 152770032) has the molecular formula C20H20F3N7O3S and a molecular weight of 495.49 g/mol. Its IUPAC name is N-[3-[[[2-(2-benzoylhydrazinyl)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-[[[2-(2-benzoylhydrazinyl)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
PubChem CID152770032
Molecular FormulaC20H20F3N7O3S
Molecular Weight495.49 g/mol
Exact Mass495.13
IUPAC NameN-[3-[[[2-(2-benzoylhydrazinyl)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
SMILESCN(c1ncccc1CNc1nc(NNC(=O)c2ccccc2)ncc1C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C20H20F3N7O3S/c1-30(34(2,32)33)17-14(9-6-10-24-17)11-25-16-15(20(21,22)23)12-26-19(27-16)29-28-18(31)13-7-4-3-5-8-13/h3-10,12H,11H2,1-2H3,(H,28,31)(H2,25,26,27,29)
InChIKeySDLYASZFTGAMPZ-UHFFFAOYSA-N
XLogP2.66
TPSA129.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.49
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[3-[[[2-(2-benzoylhydrazinyl)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 86627982
N-[3-[[[2-(4-dimethoxyphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
CID 58293078
N-(2-hydroxyethyl)-4-[3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]benzamide
CID 91371196
N-(1-hydroxy-2-methylbutan-2-yl)-3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 174221781
N-[(1-methylcyclobutyl)methyl]-4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 153307429
N-(1-hydroxy-3-methylbutan-2-yl)-3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 76611250
CID 162586721
CID 162586721
(2-ethylphenyl)-[[3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphinic acid
CID 67254827
3-fluoro-4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;formic acid
CID 25117346
N-methyl-N-[3-[[[2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide
CID 59606273
N-(3-methylbutyl)-3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]benzamide
CID 171406373
N-methyl-N-[3-[[[2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide
CID 168876522

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[2-(2-benzoylhydrazinyl)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[3-[[[2-(2-benzoylhydrazinyl)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide (CID 152770032) is N-[3-[[[2-(2-benzoylhydrazinyl)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[3-[[[2-(2-benzoylhydrazinyl)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[3-[[[2-(2-benzoylhydrazinyl)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide is CN(c1ncccc1CNc1nc(NNC(=O)c2ccccc2)ncc1C(F)(F)F)S(C)(=O)=O.
What is the InChIKey of N-[3-[[[2-(2-benzoylhydrazinyl)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?
The InChIKey is SDLYASZFTGAMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N7O3S/c1-30(34(2,32)33)17-14(9-6-10-24-17)11-25-16-15(20(21,22)23)12-26-19(27-16)29-28-18(31)13-7-4-3-5-8-13/h3-10,12H,11H2,1-2H3,(H,28,31)(H2,25,26,27,29).
What are the key properties of N-[3-[[[2-(2-benzoylhydrazinyl)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?
N-[3-[[[2-(2-benzoylhydrazinyl)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide has a molecular weight of 495.49 g/mol, XLogP of 2.66, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[2-(2-benzoylhydrazinyl)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 152770032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).