4-aminobenzamide;N-[3-(aminomethyl)pyrazin-2-yl]-N-(trideuteriomethyl)methanesulfonamide;4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;2,4-dichloro-5-(trifluoromethyl)pyrimidine;4-[[4-[[3-[methylsulfonyl(trideuteriomethyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

C50H48Cl3F9N20O7S2 — CID 164982289

IUPAC4-aminobenzamide;N-[3-(aminomethyl)pyrazin-2-yl]-N-(trideuteriomethyl)methanesulfonamide;4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;2,4-dichloro-5-(trifluoromethyl)pyrimidine;4-[[4-[[3-[methylsulfonyl(trideuteriomethyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESFC(F)(F)c1cnc(Cl)nc1Cl.NC(=O)c1ccc(N)cc1.NC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Cl)n2)cc1.[2H]C([2H])([2H])N(c1nccnc1CN)S(C)(=O)=O.[2H]C([2H])([2H])N(c1nccnc1CNc1nc(Nc2ccc(C(N)=O)cc2)ncc1C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C19H19F3N8O3S.C12H8ClF3N4O.C7H12N4O2S.C7H8N2O.C5HCl2F3N2/c1-30(34(2,32)33)17-14(24-7-8-25-17)10-26-16-13(19(20,21)22)9-27-18(29-16)28-12-5-3-11(4-6-12)15(23)31;13-9-8(12(14,15)16)5-18-11(20-9)19-7-3-1-6(2-4-7)10(17)21;1-11(14(2,12)13)7-6(5-8)9-3-4-10-7;8-6-3-1-5(2-4-6)7(9)10;6-3-2(5(8,9)10)1-11-4(7)12-3/h3-9H,10H2,1-2H3,(H2,23,31)(H2,26,27,28,29);1-5H,(H2,17,21)(H,18,19,20);3-4H,5,8H2,1-2H3;1-4H,8H2,(H2,9,10);1H/i1D3;;1D3;;
InChIKeyFQXJLNSTRFWLRT-CPOJQKIUSA-N
MW1388.58 g/mol
LogP7.63
Rot. Bonds17

About 4-aminobenzamide;N-[3-(aminomethyl)pyrazin-2-yl]-N-(trideuteriomethyl)methanesulfonamide;4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;2,4-dichloro-5-(trifluoromethyl)pyrimidine;4-[[4-[[3-[methylsulfonyl(trideuteriomethyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

4-aminobenzamide;N-[3-(aminomethyl)pyrazin-2-yl]-N-(trideuteriomethyl)methanesulfonamide;4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;2,4-dichloro-5-(trifluoromethyl)pyrimidine;4-[[4-[[3-[methylsulfonyl(trideuteriomethyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 164982289) has the molecular formula C50H48Cl3F9N20O7S2 and a molecular weight of 1388.58 g/mol. Its IUPAC name is 4-aminobenzamide;N-[3-(aminomethyl)pyrazin-2-yl]-N-(trideuteriomethyl)methanesulfonamide;4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;2,4-dichloro-5-(trifluoromethyl)pyrimidine;4-[[4-[[3-[methylsulfonyl(trideuteriomethyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name4-aminobenzamide;N-[3-(aminomethyl)pyrazin-2-yl]-N-(trideuteriomethyl)methanesulfonamide;4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;2,4-dichloro-5-(trifluoromethyl)pyrimidine;4-[[4-[[3-[methylsulfonyl(trideuteriomethyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
PubChem CID164982289
Molecular FormulaC50H48Cl3F9N20O7S2
Molecular Weight1388.58 g/mol
Exact Mass1386.28
IUPAC Name4-aminobenzamide;N-[3-(aminomethyl)pyrazin-2-yl]-N-(trideuteriomethyl)methanesulfonamide;4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;2,4-dichloro-5-(trifluoromethyl)pyrimidine;4-[[4-[[3-[methylsulfonyl(trideuteriomethyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESFC(F)(F)c1cnc(Cl)nc1Cl.NC(=O)c1ccc(N)cc1.NC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Cl)n2)cc1.[2H]C([2H])([2H])N(c1nccnc1CN)S(C)(=O)=O.[2H]C([2H])([2H])N(c1nccnc1CNc1nc(Nc2ccc(C(N)=O)cc2)ncc1C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C19H19F3N8O3S.C12H8ClF3N4O.C7H12N4O2S.C7H8N2O.C5HCl2F3N2/c1-30(34(2,32)33)17-14(24-7-8-25-17)10-26-16-13(19(20,21)22)9-27-18(29-16)28-12-5-3-11(4-6-12)15(23)31;13-9-8(12(14,15)16)5-18-11(20-9)19-7-3-1-6(2-4-7)10(17)21;1-11(14(2,12)13)7-6(5-8)9-3-4-10-7;8-6-3-1-5(2-4-6)7(9)10;6-3-2(5(8,9)10)1-11-4(7)12-3/h3-9H,10H2,1-2H3,(H2,23,31)(H2,26,27,28,29);1-5H,(H2,17,21)(H,18,19,20);3-4H,5,8H2,1-2H3;1-4H,8H2,(H2,9,10);1H/i1D3;;1D3;;
InChIKeyFQXJLNSTRFWLRT-CPOJQKIUSA-N
XLogP7.63
TPSA421.06 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds17
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001388.58
LogP ≤ 57.63
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 4-aminobenzamide;N-[3-(aminomethyl)pyrazin-2-yl]-N-(trideuteriomethyl)methanesulfonamide;4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;2,4-dichloro-5-(trifluoromethyl)pyrimidine;4-[[4-[[3-[methylsulfonyl(trideuteriomethyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide with MolForge

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Related Compounds

Defactinib
CID 25117126
Defactinib hydrochloride
CID 25117347
[4-[[4-[6-Amino-4-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-ylpyrimidin-2-yl]amino]phenyl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 132597756
US10450297, Example 316
CID 57584485
US10450297, Example 344
CID 57584531
US10450297, Example 331
CID 57584533
US10450297, Example 21
CID 57584556
US10450297, Example 359
CID 57584569
US10450297, Example 400
CID 57584598
US10450297, Example 343
CID 57584624
US10450297, Example 71
CID 57584628
US10450297, Example 73
CID 57584631

Frequently Asked Questions

What is the IUPAC name of 4-aminobenzamide;N-[3-(aminomethyl)pyrazin-2-yl]-N-(trideuteriomethyl)methanesulfonamide;4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;2,4-dichloro-5-(trifluoromethyl)pyrimidine;4-[[4-[[3-[methylsulfonyl(trideuteriomethyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 4-aminobenzamide;N-[3-(aminomethyl)pyrazin-2-yl]-N-(trideuteriomethyl)methanesulfonamide;4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;2,4-dichloro-5-(trifluoromethyl)pyrimidine;4-[[4-[[3-[methylsulfonyl(trideuteriomethyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 164982289) is 4-aminobenzamide;N-[3-(aminomethyl)pyrazin-2-yl]-N-(trideuteriomethyl)methanesulfonamide;4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;2,4-dichloro-5-(trifluoromethyl)pyrimidine;4-[[4-[[3-[methylsulfonyl(trideuteriomethyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 4-aminobenzamide;N-[3-(aminomethyl)pyrazin-2-yl]-N-(trideuteriomethyl)methanesulfonamide;4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;2,4-dichloro-5-(trifluoromethyl)pyrimidine;4-[[4-[[3-[methylsulfonyl(trideuteriomethyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 4-aminobenzamide;N-[3-(aminomethyl)pyrazin-2-yl]-N-(trideuteriomethyl)methanesulfonamide;4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;2,4-dichloro-5-(trifluoromethyl)pyrimidine;4-[[4-[[3-[methylsulfonyl(trideuteriomethyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is FC(F)(F)c1cnc(Cl)nc1Cl.NC(=O)c1ccc(N)cc1.NC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Cl)n2)cc1.[2H]C([2H])([2H])N(c1nccnc1CN)S(C)(=O)=O.[2H]C([2H])([2H])N(c1nccnc1CNc1nc(Nc2ccc(C(N)=O)cc2)ncc1C(F)(F)F)S(C)(=O)=O.
What is the InChIKey of 4-aminobenzamide;N-[3-(aminomethyl)pyrazin-2-yl]-N-(trideuteriomethyl)methanesulfonamide;4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;2,4-dichloro-5-(trifluoromethyl)pyrimidine;4-[[4-[[3-[methylsulfonyl(trideuteriomethyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is FQXJLNSTRFWLRT-CPOJQKIUSA-N. The full InChI is InChI=1S/C19H19F3N8O3S.C12H8ClF3N4O.C7H12N4O2S.C7H8N2O.C5HCl2F3N2/c1-30(34(2,32)33)17-14(24-7-8-25-17)10-26-16-13(19(20,21)22)9-27-18(29-16)28-12-5-3-11(4-6-12)15(23)31;13-9-8(12(14,15)16)5-18-11(20-9)19-7-3-1-6(2-4-7)10(17)21;1-11(14(2,12)13)7-6(5-8)9-3-4-10-7;8-6-3-1-5(2-4-6)7(9)10;6-3-2(5(8,9)10)1-11-4(7)12-3/h3-9H,10H2,1-2H3,(H2,23,31)(H2,26,27,28,29);1-5H,(H2,17,21)(H,18,19,20);3-4H,5,8H2,1-2H3;1-4H,8H2,(H2,9,10);1H/i1D3;;1D3;;.
What are the key properties of 4-aminobenzamide;N-[3-(aminomethyl)pyrazin-2-yl]-N-(trideuteriomethyl)methanesulfonamide;4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;2,4-dichloro-5-(trifluoromethyl)pyrimidine;4-[[4-[[3-[methylsulfonyl(trideuteriomethyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
4-aminobenzamide;N-[3-(aminomethyl)pyrazin-2-yl]-N-(trideuteriomethyl)methanesulfonamide;4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;2,4-dichloro-5-(trifluoromethyl)pyrimidine;4-[[4-[[3-[methylsulfonyl(trideuteriomethyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 1388.58 g/mol, XLogP of 7.63, 17 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobenzamide;N-[3-(aminomethyl)pyrazin-2-yl]-N-(trideuteriomethyl)methanesulfonamide;4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;2,4-dichloro-5-(trifluoromethyl)pyrimidine;4-[[4-[[3-[methylsulfonyl(trideuteriomethyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 164982289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).