2-(2,4-difluorophenyl)-N-methoxy-N-methyl-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-3H-indazol-2-ium-6-carboxamide;4-[5-[(dimethylamino)methyl]-2-(4-fluorophenyl)benzimidazol-1-yl]-N-(2,2-dimethylpropyl)pyrimidin-2-amine;1-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]benzimidazole-5-carbaldehyde;[1-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]methanol

C101H100F9N22O4+ — CID 159962567

About 2-(2,4-difluorophenyl)-N-methoxy-N-methyl-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-3H-indazol-2-ium-6-carboxamide;4-[5-[(dimethylamino)methyl]-2-(4-fluorophenyl)benzimidazol-1-yl]-N-(2,2-dimethylpropyl)pyrimidin-2-amine;1-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]benzimidazole-5-carbaldehyde;[1-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]methanol

2-(2,4-difluorophenyl)-N-methoxy-N-methyl-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-3H-indazol-2-ium-6-carboxamide;4-[5-[(dimethylamino)methyl]-2-(4-fluorophenyl)benzimidazol-1-yl]-N-(2,2-dimethylpropyl)pyrimidin-2-amine;1-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]benzimidazole-5-carbaldehyde;[1-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]methanol (PubChem CID 159962567) has the molecular formula C101H100F9N22O4+ and a molecular weight of 1857.04 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-N-methoxy-N-methyl-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-3H-indazol-2-ium-6-carboxamide;4-[5-[(dimethylamino)methyl]-2-(4-fluorophenyl)benzimidazol-1-yl]-N-(2,2-dimethylpropyl)pyrimidin-2-amine;1-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]benzimidazole-5-carbaldehyde;[1-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]methanol.

Molecular Properties

• Compound Name: 2-(2,4-difluorophenyl)-N-methoxy-N-methyl-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-3H-indazol-2-ium-6-carboxamide;4-[5-[(dimethylamino)methyl]-2-(4-fluorophenyl)benzimidazol-1-yl]-N-(2,2-dimethylpropyl)pyrimidin-2-amine;1-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]benzimidazole-5-carbaldehyde;[1-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]methanol
• PubChem CID: 159962567
• Molecular Formula: C101H100F9N22O4+
• Molecular Weight: 1857.04 g/mol
• Exact Mass: 1855.81
• IUPAC Name: 2-(2,4-difluorophenyl)-N-methoxy-N-methyl-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-3H-indazol-2-ium-6-carboxamide;4-[5-[(dimethylamino)methyl]-2-(4-fluorophenyl)benzimidazol-1-yl]-N-(2,2-dimethylpropyl)pyrimidin-2-amine;1-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]benzimidazole-5-carbaldehyde;[1-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]methanol
• SMILES: CC(C)(C)CNc1nccc(-n2c(-c3cccc(C(F)(F)F)c3)nc3cc(C=O)ccc32)n1.CC(C)(C)CNc1nccc(-n2c(-c3cccc(C(F)(F)F)c3)nc3cc(CO)ccc32)n1.CN(C)Cc1ccc2c(c1)nc(-c1ccc(F)cc1)n2-c1ccnc(NCC(C)(C)C)n1.CON(C)C(=O)c1ccc2c(c1)N=[N+](c1ccc(F)cc1F)C2c1ccnc(N[C@@H](C)c2ccccc2)n1
• InChI: InChI=1S/C28H25F2N6O2.C25H29FN6.C24H24F3N5O.C24H22F3N5O/c1-17(18-7-5-4-6-8-18)32-28-31-14-13-23(33-28)26-21-11-9-19(27(37)35(2)38-3)15-24(21)34-36(26)25-12-10-20(29)16-22(25)30;1-25(2,3)16-28-24-27-13-12-22(30-24)32-21-11-6-17(15-31(4)5)14-20(21)29-23(32)18-7-9-19(26)10-8-18;2*1-23(2,3)14-29-22-28-10-9-20(31-22)32-19-8-7-15(13-33)11-18(19)30-21(32)16-5-4-6-17(12-16)24(25,26)27/h4-17,26H,1-3H3,(H,31,32,33);6-14H,15-16H2,1-5H3,(H,27,28,30);4-12,33H,13-14H2,1-3H3,(H,28,29,31);4-13H,14H2,1-3H3,(H,28,29,31)/q+1;;;/t17-,26?;;;/m0.../s1
• InChIKey: SVDPIEWQQNUECI-ICOHZUKOSA-N
• XLogP: 22.46
• TPSA: 290.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 23
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1857.04
LogP ≤ 5	22.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-N-methoxy-N-methyl-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-3H-indazol-2-ium-6-carboxamide;4-[5-[(dimethylamino)methyl]-2-(4-fluorophenyl)benzimidazol-1-yl]-N-(2,2-dimethylpropyl)pyrimidin-2-amine;1-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]benzimidazole-5-carbaldehyde;[1-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]methanol?

The IUPAC name of 2-(2,4-difluorophenyl)-N-methoxy-N-methyl-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-3H-indazol-2-ium-6-carboxamide;4-[5-[(dimethylamino)methyl]-2-(4-fluorophenyl)benzimidazol-1-yl]-N-(2,2-dimethylpropyl)pyrimidin-2-amine;1-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]benzimidazole-5-carbaldehyde;[1-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]methanol (CID 159962567) is 2-(2,4-difluorophenyl)-N-methoxy-N-methyl-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-3H-indazol-2-ium-6-carboxamide;4-[5-[(dimethylamino)methyl]-2-(4-fluorophenyl)benzimidazol-1-yl]-N-(2,2-dimethylpropyl)pyrimidin-2-amine;1-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]benzimidazole-5-carbaldehyde;[1-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]methanol.

What is the SMILES notation for 2-(2,4-difluorophenyl)-N-methoxy-N-methyl-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-3H-indazol-2-ium-6-carboxamide;4-[5-[(dimethylamino)methyl]-2-(4-fluorophenyl)benzimidazol-1-yl]-N-(2,2-dimethylpropyl)pyrimidin-2-amine;1-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]benzimidazole-5-carbaldehyde;[1-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]methanol?

The canonical SMILES for 2-(2,4-difluorophenyl)-N-methoxy-N-methyl-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-3H-indazol-2-ium-6-carboxamide;4-[5-[(dimethylamino)methyl]-2-(4-fluorophenyl)benzimidazol-1-yl]-N-(2,2-dimethylpropyl)pyrimidin-2-amine;1-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]benzimidazole-5-carbaldehyde;[1-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]methanol is CC(C)(C)CNc1nccc(-n2c(-c3cccc(C(F)(F)F)c3)nc3cc(C=O)ccc32)n1.CC(C)(C)CNc1nccc(-n2c(-c3cccc(C(F)(F)F)c3)nc3cc(CO)ccc32)n1.CN(C)Cc1ccc2c(c1)nc(-c1ccc(F)cc1)n2-c1ccnc(NCC(C)(C)C)n1.CON(C)C(=O)c1ccc2c(c1)N=[N+](c1ccc(F)cc1F)C2c1ccnc(N[C@@H](C)c2ccccc2)n1.

What is the InChIKey of 2-(2,4-difluorophenyl)-N-methoxy-N-methyl-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-3H-indazol-2-ium-6-carboxamide;4-[5-[(dimethylamino)methyl]-2-(4-fluorophenyl)benzimidazol-1-yl]-N-(2,2-dimethylpropyl)pyrimidin-2-amine;1-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]benzimidazole-5-carbaldehyde;[1-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]methanol?

The InChIKey is SVDPIEWQQNUECI-ICOHZUKOSA-N. The full InChI is InChI=1S/C28H25F2N6O2.C25H29FN6.C24H24F3N5O.C24H22F3N5O/c1-17(18-7-5-4-6-8-18)32-28-31-14-13-23(33-28)26-21-11-9-19(27(37)35(2)38-3)15-24(21)34-36(26)25-12-10-20(29)16-22(25)30;1-25(2,3)16-28-24-27-13-12-22(30-24)32-21-11-6-17(15-31(4)5)14-20(21)29-23(32)18-7-9-19(26)10-8-18;2*1-23(2,3)14-29-22-28-10-9-20(31-22)32-19-8-7-15(13-33)11-18(19)30-21(32)16-5-4-6-17(12-16)24(25,26)27/h4-17,26H,1-3H3,(H,31,32,33);6-14H,15-16H2,1-5H3,(H,27,28,30);4-12,33H,13-14H2,1-3H3,(H,28,29,31);4-13H,14H2,1-3H3,(H,28,29,31)/q+1;;;/t17-,26?;;;/m0.../s1.

What are the key properties of 2-(2,4-difluorophenyl)-N-methoxy-N-methyl-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-3H-indazol-2-ium-6-carboxamide;4-[5-[(dimethylamino)methyl]-2-(4-fluorophenyl)benzimidazol-1-yl]-N-(2,2-dimethylpropyl)pyrimidin-2-amine;1-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]benzimidazole-5-carbaldehyde;[1-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]methanol?

2-(2,4-difluorophenyl)-N-methoxy-N-methyl-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-3H-indazol-2-ium-6-carboxamide;4-[5-[(dimethylamino)methyl]-2-(4-fluorophenyl)benzimidazol-1-yl]-N-(2,2-dimethylpropyl)pyrimidin-2-amine;1-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]benzimidazole-5-carbaldehyde;[1-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]methanol has a molecular weight of 1857.04 g/mol, XLogP of 22.46, 23 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-difluorophenyl)-N-methoxy-N-methyl-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-3H-indazol-2-ium-6-carboxamide;4-[5-[(dimethylamino)methyl]-2-(4-fluorophenyl)benzimidazol-1-yl]-N-(2,2-dimethylpropyl)pyrimidin-2-amine;1-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]benzimidazole-5-carbaldehyde;[1-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]methanol is sourced from PubChem (CID 159962567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).