N-methyl-2-[[2-[4-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide

C28H29F3N8O3S — CID 172624760

IUPACN-methyl-2-[[2-[4-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc(-c3cnn(C4CCN(S(C)(=O)=O)CC4)c3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C28H29F3N8O3S/c1-32-26(40)22-5-3-4-6-24(22)36-25-23(28(29,30)31)16-33-27(37-25)35-20-9-7-18(8-10-20)19-15-34-39(17-19)21-11-13-38(14-12-21)43(2,41)42/h3-10,15-17,21H,11-14H2,1-2H3,(H,32,40)(H2,33,35,36,37)
InChIKeySDOIBFSQOKPSLL-UHFFFAOYSA-N
MW614.65 g/mol
LogP4.80
Rot. Bonds8

About N-methyl-2-[[2-[4-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide

N-methyl-2-[[2-[4-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide (PubChem CID 172624760) has the molecular formula C28H29F3N8O3S and a molecular weight of 614.65 g/mol. Its IUPAC name is N-methyl-2-[[2-[4-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide.

Molecular Properties

Compound NameN-methyl-2-[[2-[4-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide
PubChem CID172624760
Molecular FormulaC28H29F3N8O3S
Molecular Weight614.65 g/mol
Exact Mass614.20
IUPAC NameN-methyl-2-[[2-[4-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc(-c3cnn(C4CCN(S(C)(=O)=O)CC4)c3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C28H29F3N8O3S/c1-32-26(40)22-5-3-4-6-24(22)36-25-23(28(29,30)31)16-33-27(37-25)35-20-9-7-18(8-10-20)19-15-34-39(17-19)21-11-13-38(14-12-21)43(2,41)42/h3-10,15-17,21H,11-14H2,1-2H3,(H,32,40)(H2,33,35,36,37)
InChIKeySDOIBFSQOKPSLL-UHFFFAOYSA-N
XLogP4.80
TPSA134.14 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.65
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-methyl-2-[[2-[4-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide 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

2-[[2-[4-[[2-(cyclopentylamino)-3,4-dioxocyclobuten-1-yl]amino]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide
CID 177474003
[hydroxy-[4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphonic acid
CID 67480041
[fluoro-[4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphonic acid
CID 67480577
N-methyl-2-[[2-[4-[1-[2-(1,4-oxazin-4-yl)ethyl]pyrazol-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide
CID 172624731
N-methyl-2-[[2-[4-[[4-(1-prop-1-enylpyrrolidin-2-yl)anilino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide
CID 175488450
2-[[2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide
CID 66830346
2-[[2-[4-[bis(2-methoxyethoxy)phosphorylmethyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide
CID 58292955
[4-[[4-[2-(methylcarbamoyl)-4-(1-methylpyrazol-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid
CID 67480164
2-[[2-[4-[diethoxyphosphoryl(methoxy)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide
CID 58292991
2-[[2-[4-[[[3,4-dioxo-2-[2-(prop-2-enoylamino)ethylamino]cyclobuten-1-yl]amino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide
CID 162643259
ethoxy-[[4-[[4-[4-[1-(3-hydroxypropyl)pyrazol-4-yl]-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphinic acid
CID 140618247
4-N-(2-dimethylphosphorylphenyl)-2-N-[1-(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 163419796

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[[2-[4-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide?
The IUPAC name of N-methyl-2-[[2-[4-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide (CID 172624760) is N-methyl-2-[[2-[4-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide.
What is the SMILES notation for N-methyl-2-[[2-[4-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide?
The canonical SMILES for N-methyl-2-[[2-[4-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide is CNC(=O)c1ccccc1Nc1nc(Nc2ccc(-c3cnn(C4CCN(S(C)(=O)=O)CC4)c3)cc2)ncc1C(F)(F)F.
What is the InChIKey of N-methyl-2-[[2-[4-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide?
The InChIKey is SDOIBFSQOKPSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N8O3S/c1-32-26(40)22-5-3-4-6-24(22)36-25-23(28(29,30)31)16-33-27(37-25)35-20-9-7-18(8-10-20)19-15-34-39(17-19)21-11-13-38(14-12-21)43(2,41)42/h3-10,15-17,21H,11-14H2,1-2H3,(H,32,40)(H2,33,35,36,37).
What are the key properties of N-methyl-2-[[2-[4-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide?
N-methyl-2-[[2-[4-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide has a molecular weight of 614.65 g/mol, XLogP of 4.80, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[[2-[4-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 172624760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).