N-[4-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;N-[4-[(6-chloro-3-pyridinyl)sulfonylamino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;4-methyl-N-[6-(prop-2-enoylamino)naphthalen-2-yl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;4-methyl-N-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide

C114H91Cl2F6N25O9S — CID 161393821

About N-[4-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;N-[4-[(6-chloro-3-pyridinyl)sulfonylamino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;4-methyl-N-[6-(prop-2-enoylamino)naphthalen-2-yl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;4-methyl-N-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide

N-[4-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;N-[4-[(6-chloro-3-pyridinyl)sulfonylamino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;4-methyl-N-[6-(prop-2-enoylamino)naphthalen-2-yl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;4-methyl-N-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide (PubChem CID 161393821) has the molecular formula C114H91Cl2F6N25O9S and a molecular weight of 2172.11 g/mol. Its IUPAC name is N-[4-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;N-[4-[(6-chloro-3-pyridinyl)sulfonylamino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;4-methyl-N-[6-(prop-2-enoylamino)naphthalen-2-yl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;4-methyl-N-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide.

Molecular Properties

• Compound Name: N-[4-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;N-[4-[(6-chloro-3-pyridinyl)sulfonylamino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;4-methyl-N-[6-(prop-2-enoylamino)naphthalen-2-yl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;4-methyl-N-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
• PubChem CID: 161393821
• Molecular Formula: C114H91Cl2F6N25O9S
• Molecular Weight: 2172.11 g/mol
• Exact Mass: 2169.64
• IUPAC Name: N-[4-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;N-[4-[(6-chloro-3-pyridinyl)sulfonylamino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;4-methyl-N-[6-(prop-2-enoylamino)naphthalen-2-yl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;4-methyl-N-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
• SMILES: C=CC(=O)N1CCc2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)ccc2C1.C=CC(=O)Nc1ccc2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)ccc2c1.Cc1ccc(C(=O)Nc2ccc(NC(=O)CCl)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1.Cc1ccc(C(=O)Nc2ccc(NS(=O)(=O)c3ccc(Cl)nc3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1
• InChI: InChI=1S/C30H24N6O2.C29H21ClF3N7O3S.C29H26N6O2.C26H20ClF3N6O2/c1-3-28(37)33-24-10-8-21-16-25(11-9-20(21)15-24)34-29(38)22-7-6-19(2)27(17-22)36-30-32-14-12-26(35-30)23-5-4-13-31-18-23;1-17-4-5-18(13-25(17)39-28-35-12-10-23(38-28)19-3-2-11-34-15-19)27(41)37-20-6-8-24(22(14-20)29(31,32)33)40-44(42,43)21-7-9-26(30)36-16-21;1-3-27(36)35-14-11-20-15-24(9-8-23(20)18-35)32-28(37)21-7-6-19(2)26(16-21)34-29-31-13-10-25(33-29)22-5-4-12-30-17-22;1-15-4-5-16(11-22(15)36-25-32-10-8-20(35-25)17-3-2-9-31-14-17)24(38)33-18-6-7-21(34-23(37)13-27)19(12-18)26(28,29)30/h3-18H,1H2,2H3,(H,33,37)(H,34,38)(H,32,35,36);2-16,40H,1H3,(H,37,41)(H,35,38,39);3-10,12-13,15-17H,1,11,14,18H2,2H3,(H,32,37)(H,31,33,34);2-12,14H,13H2,1H3,(H,33,38)(H,34,37)(H,32,35,36)
• InChIKey: VTIHUGLTHWLVIG-UHFFFAOYSA-N
• XLogP: 23.78
• TPSA: 456.77 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 26
• Rotatable Bonds: 28
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2172.11
LogP ≤ 5	23.78
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;N-[4-[(6-chloro-3-pyridinyl)sulfonylamino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;4-methyl-N-[6-(prop-2-enoylamino)naphthalen-2-yl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;4-methyl-N-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?

The IUPAC name of N-[4-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;N-[4-[(6-chloro-3-pyridinyl)sulfonylamino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;4-methyl-N-[6-(prop-2-enoylamino)naphthalen-2-yl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;4-methyl-N-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide (CID 161393821) is N-[4-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;N-[4-[(6-chloro-3-pyridinyl)sulfonylamino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;4-methyl-N-[6-(prop-2-enoylamino)naphthalen-2-yl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;4-methyl-N-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide.

What is the SMILES notation for N-[4-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;N-[4-[(6-chloro-3-pyridinyl)sulfonylamino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;4-methyl-N-[6-(prop-2-enoylamino)naphthalen-2-yl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;4-methyl-N-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?

The canonical SMILES for N-[4-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;N-[4-[(6-chloro-3-pyridinyl)sulfonylamino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;4-methyl-N-[6-(prop-2-enoylamino)naphthalen-2-yl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;4-methyl-N-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide is C=CC(=O)N1CCc2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)ccc2C1.C=CC(=O)Nc1ccc2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)ccc2c1.Cc1ccc(C(=O)Nc2ccc(NC(=O)CCl)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1.Cc1ccc(C(=O)Nc2ccc(NS(=O)(=O)c3ccc(Cl)nc3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1.

What is the InChIKey of N-[4-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;N-[4-[(6-chloro-3-pyridinyl)sulfonylamino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;4-methyl-N-[6-(prop-2-enoylamino)naphthalen-2-yl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;4-methyl-N-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?

The InChIKey is VTIHUGLTHWLVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N6O2.C29H21ClF3N7O3S.C29H26N6O2.C26H20ClF3N6O2/c1-3-28(37)33-24-10-8-21-16-25(11-9-20(21)15-24)34-29(38)22-7-6-19(2)27(17-22)36-30-32-14-12-26(35-30)23-5-4-13-31-18-23;1-17-4-5-18(13-25(17)39-28-35-12-10-23(38-28)19-3-2-11-34-15-19)27(41)37-20-6-8-24(22(14-20)29(31,32)33)40-44(42,43)21-7-9-26(30)36-16-21;1-3-27(36)35-14-11-20-15-24(9-8-23(20)18-35)32-28(37)21-7-6-19(2)26(16-21)34-29-31-13-10-25(33-29)22-5-4-12-30-17-22;1-15-4-5-16(11-22(15)36-25-32-10-8-20(35-25)17-3-2-9-31-14-17)24(38)33-18-6-7-21(34-23(37)13-27)19(12-18)26(28,29)30/h3-18H,1H2,2H3,(H,33,37)(H,34,38)(H,32,35,36);2-16,40H,1H3,(H,37,41)(H,35,38,39);3-10,12-13,15-17H,1,11,14,18H2,2H3,(H,32,37)(H,31,33,34);2-12,14H,13H2,1H3,(H,33,38)(H,34,37)(H,32,35,36).

What are the key properties of N-[4-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;N-[4-[(6-chloro-3-pyridinyl)sulfonylamino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;4-methyl-N-[6-(prop-2-enoylamino)naphthalen-2-yl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;4-methyl-N-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?

N-[4-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;N-[4-[(6-chloro-3-pyridinyl)sulfonylamino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;4-methyl-N-[6-(prop-2-enoylamino)naphthalen-2-yl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;4-methyl-N-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide has a molecular weight of 2172.11 g/mol, XLogP of 23.78, 28 rotatable bonds, 11 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;N-[4-[(6-chloro-3-pyridinyl)sulfonylamino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;4-methyl-N-[6-(prop-2-enoylamino)naphthalen-2-yl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;4-methyl-N-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide is sourced from PubChem (CID 161393821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).