1-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[[4-(3-oxobutyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]benzamide;N-[5-[(2S)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]-4-[4-(3-oxobutyl)piperazin-1-yl]benzamide

C94H101F3N16O7 — CID 157193039

About 1-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[[4-(3-oxobutyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]benzamide;N-[5-[(2S)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]-4-[4-(3-oxobutyl)piperazin-1-yl]benzamide

1-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[[4-(3-oxobutyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]benzamide;N-[5-[(2S)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]-4-[4-(3-oxobutyl)piperazin-1-yl]benzamide (PubChem CID 157193039) has the molecular formula C94H101F3N16O7 and a molecular weight of 1623.94 g/mol. Its IUPAC name is 1-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[[4-(3-oxobutyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]benzamide;N-[5-[(2S)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]-4-[4-(3-oxobutyl)piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: 1-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[[4-(3-oxobutyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]benzamide;N-[5-[(2S)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]-4-[4-(3-oxobutyl)piperazin-1-yl]benzamide
• PubChem CID: 157193039
• Molecular Formula: C94H101F3N16O7
• Molecular Weight: 1623.94 g/mol
• Exact Mass: 1622.80
• IUPAC Name: 1-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[[4-(3-oxobutyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]benzamide;N-[5-[(2S)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]-4-[4-(3-oxobutyl)piperazin-1-yl]benzamide
• SMILES: CC(=O)CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(C#Cc4cnc5cccnn45)c3)cc2C(F)(F)F)CC1.CCN1CCN(Cc2ccc(C(=O)Cc3ccc(C)c(Cc4nccc(-c5cccnc5)n4)c3)cc2)CC1.CO[C@H](C(=O)N1CC2=C(C1)C(NC(=O)c1ccc(N3CCN(CCC(C)=O)CC3)cc1)=NC2)c1ccccc1
• InChI: InChI=1S/C32H31F3N6O2.C32H35N5O.C30H35N5O4/c1-22-5-6-25(18-24(22)8-10-28-20-36-30-4-3-12-37-41(28)30)31(43)38-27-9-7-26(29(19-27)32(33,34)35)21-40-16-14-39(15-17-40)13-11-23(2)42;1-3-36-15-17-37(18-16-36)23-25-8-10-27(11-9-25)31(38)20-26-7-6-24(2)29(19-26)21-32-34-14-12-30(35-32)28-5-4-13-33-22-28;1-21(36)12-13-33-14-16-34(17-15-33)25-10-8-23(9-11-25)29(37)32-28-26-20-35(19-24(26)18-31-28)30(38)27(39-2)22-6-4-3-5-7-22/h3-7,9,12,18-20H,11,13-17,21H2,1-2H3,(H,38,43);4-14,19,22H,3,15-18,20-21,23H2,1-2H3;3-11,27H,12-20H2,1-2H3,(H,31,32,37)/t;;27-/m..0/s1
• InChIKey: APXPQAOFQXPOMB-CKVBSSHPSA-N
• XLogP: 12.26
• TPSA: 239.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 24
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1623.94
LogP ≤ 5	12.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[[4-(3-oxobutyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]benzamide;N-[5-[(2S)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]-4-[4-(3-oxobutyl)piperazin-1-yl]benzamide?

The IUPAC name of 1-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[[4-(3-oxobutyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]benzamide;N-[5-[(2S)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]-4-[4-(3-oxobutyl)piperazin-1-yl]benzamide (CID 157193039) is 1-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[[4-(3-oxobutyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]benzamide;N-[5-[(2S)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]-4-[4-(3-oxobutyl)piperazin-1-yl]benzamide.

What is the SMILES notation for 1-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[[4-(3-oxobutyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]benzamide;N-[5-[(2S)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]-4-[4-(3-oxobutyl)piperazin-1-yl]benzamide?

The canonical SMILES for 1-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[[4-(3-oxobutyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]benzamide;N-[5-[(2S)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]-4-[4-(3-oxobutyl)piperazin-1-yl]benzamide is CC(=O)CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(C#Cc4cnc5cccnn45)c3)cc2C(F)(F)F)CC1.CCN1CCN(Cc2ccc(C(=O)Cc3ccc(C)c(Cc4nccc(-c5cccnc5)n4)c3)cc2)CC1.CO[C@H](C(=O)N1CC2=C(C1)C(NC(=O)c1ccc(N3CCN(CCC(C)=O)CC3)cc1)=NC2)c1ccccc1.

What is the InChIKey of 1-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[[4-(3-oxobutyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]benzamide;N-[5-[(2S)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]-4-[4-(3-oxobutyl)piperazin-1-yl]benzamide?

The InChIKey is APXPQAOFQXPOMB-CKVBSSHPSA-N. The full InChI is InChI=1S/C32H31F3N6O2.C32H35N5O.C30H35N5O4/c1-22-5-6-25(18-24(22)8-10-28-20-36-30-4-3-12-37-41(28)30)31(43)38-27-9-7-26(29(19-27)32(33,34)35)21-40-16-14-39(15-17-40)13-11-23(2)42;1-3-36-15-17-37(18-16-36)23-25-8-10-27(11-9-25)31(38)20-26-7-6-24(2)29(19-26)21-32-34-14-12-30(35-32)28-5-4-13-33-22-28;1-21(36)12-13-33-14-16-34(17-15-33)25-10-8-23(9-11-25)29(37)32-28-26-20-35(19-24(26)18-31-28)30(38)27(39-2)22-6-4-3-5-7-22/h3-7,9,12,18-20H,11,13-17,21H2,1-2H3,(H,38,43);4-14,19,22H,3,15-18,20-21,23H2,1-2H3;3-11,27H,12-20H2,1-2H3,(H,31,32,37)/t;;27-/m..0/s1.

What are the key properties of 1-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[[4-(3-oxobutyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]benzamide;N-[5-[(2S)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]-4-[4-(3-oxobutyl)piperazin-1-yl]benzamide?

1-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[[4-(3-oxobutyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]benzamide;N-[5-[(2S)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]-4-[4-(3-oxobutyl)piperazin-1-yl]benzamide has a molecular weight of 1623.94 g/mol, XLogP of 12.26, 24 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[[4-(3-oxobutyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]benzamide;N-[5-[(2S)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]-4-[4-(3-oxobutyl)piperazin-1-yl]benzamide is sourced from PubChem (CID 157193039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).