1-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-5-methoxyphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;N-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzamide;N-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;N-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]phenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

C118H123Cl4F12N23O5 — CID 161237210

About 1-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-5-methoxyphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;N-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzamide;N-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;N-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]phenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

1-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-5-methoxyphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;N-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzamide;N-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;N-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]phenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (PubChem CID 161237210) has the molecular formula C118H123Cl4F12N23O5 and a molecular weight of 2313.23 g/mol. Its IUPAC name is 1-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-5-methoxyphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;N-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzamide;N-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;N-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]phenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 1-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-5-methoxyphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;N-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzamide;N-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;N-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]phenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 161237210
• Molecular Formula: C118H123Cl4F12N23O5
• Molecular Weight: 2313.23 g/mol
• Exact Mass: 2309.86
• IUPAC Name: 1-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-5-methoxyphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;N-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzamide;N-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;N-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]phenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
• SMILES: CCN1CCN(Cc2ccc(C(=O)Nc3cccc(NCc4cnc5[nH]ccc5c4Cl)c3)cc2C(F)(F)F)CC1.COc1cc(NCc2cnc3[nH]ccc3c2Cl)cc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)c1.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NCc1cnc2[nH]ccc2c1Cl.Cc1ccc(NC(=O)c2ccc(CN3CC[C@H](N(C)C)C3)c(C(F)(F)F)c2)cc1NCc1cnc2[nH]ccc2c1Cl
• InChI: InChI=1S/C30H32ClF3N6O.C30H31ClF3N5O2.2C29H30ClF3N6O/c1-18-4-7-22(13-26(18)36-14-21-15-37-28-24(27(21)31)8-10-35-28)38-29(41)19-5-6-20(25(12-19)30(32,33)34)16-40-11-9-23(17-40)39(2)3;1-38-7-9-39(10-8-38)18-20-4-3-19(11-26(20)30(32,33)34)12-27(40)21-13-23(15-24(14-21)41-2)36-16-22-17-37-29-25(28(22)31)5-6-35-29;1-18-3-6-22(14-25(18)35-15-21-16-36-27-23(26(21)30)7-8-34-27)37-28(40)19-4-5-20(24(13-19)29(31,32)33)17-39-11-9-38(2)10-12-39;1-2-38-10-12-39(13-11-38)18-20-7-6-19(14-25(20)29(31,32)33)28(40)37-23-5-3-4-22(15-23)35-16-21-17-36-27-24(26(21)30)8-9-34-27/h4-8,10,12-13,15,23,36H,9,11,14,16-17H2,1-3H3,(H,35,37)(H,38,41);3-6,11,13-15,17,36H,7-10,12,16,18H2,1-2H3,(H,35,37);3-8,13-14,16,35H,9-12,15,17H2,1-2H3,(H,34,36)(H,37,40);3-9,14-15,17,35H,2,10-13,16,18H2,1H3,(H,34,36)(H,37,40)/t23-;;;/m0.../s1
• InChIKey: UZNNEMWMRZOAIG-AQUVTFJZSA-N
• XLogP: 24.96
• TPSA: 302.36 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 21
• Rotatable Bonds: 32
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2313.23
LogP ≤ 5	24.96
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-5-methoxyphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;N-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzamide;N-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;N-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]phenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of 1-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-5-methoxyphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;N-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzamide;N-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;N-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]phenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (CID 161237210) is 1-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-5-methoxyphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;N-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzamide;N-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;N-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]phenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for 1-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-5-methoxyphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;N-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzamide;N-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;N-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]phenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for 1-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-5-methoxyphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;N-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzamide;N-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;N-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]phenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is CCN1CCN(Cc2ccc(C(=O)Nc3cccc(NCc4cnc5[nH]ccc5c4Cl)c3)cc2C(F)(F)F)CC1.COc1cc(NCc2cnc3[nH]ccc3c2Cl)cc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)c1.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NCc1cnc2[nH]ccc2c1Cl.Cc1ccc(NC(=O)c2ccc(CN3CC[C@H](N(C)C)C3)c(C(F)(F)F)c2)cc1NCc1cnc2[nH]ccc2c1Cl.

What is the InChIKey of 1-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-5-methoxyphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;N-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzamide;N-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;N-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]phenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

The InChIKey is UZNNEMWMRZOAIG-AQUVTFJZSA-N. The full InChI is InChI=1S/C30H32ClF3N6O.C30H31ClF3N5O2.2C29H30ClF3N6O/c1-18-4-7-22(13-26(18)36-14-21-15-37-28-24(27(21)31)8-10-35-28)38-29(41)19-5-6-20(25(12-19)30(32,33)34)16-40-11-9-23(17-40)39(2)3;1-38-7-9-39(10-8-38)18-20-4-3-19(11-26(20)30(32,33)34)12-27(40)21-13-23(15-24(14-21)41-2)36-16-22-17-37-29-25(28(22)31)5-6-35-29;1-18-3-6-22(14-25(18)35-15-21-16-36-27-23(26(21)30)7-8-34-27)37-28(40)19-4-5-20(24(13-19)29(31,32)33)17-39-11-9-38(2)10-12-39;1-2-38-10-12-39(13-11-38)18-20-7-6-19(14-25(20)29(31,32)33)28(40)37-23-5-3-4-22(15-23)35-16-21-17-36-27-24(26(21)30)8-9-34-27/h4-8,10,12-13,15,23,36H,9,11,14,16-17H2,1-3H3,(H,35,37)(H,38,41);3-6,11,13-15,17,36H,7-10,12,16,18H2,1-2H3,(H,35,37);3-8,13-14,16,35H,9-12,15,17H2,1-2H3,(H,34,36)(H,37,40);3-9,14-15,17,35H,2,10-13,16,18H2,1H3,(H,34,36)(H,37,40)/t23-;;;/m0.../s1.

What are the key properties of 1-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-5-methoxyphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;N-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzamide;N-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;N-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]phenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

1-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-5-methoxyphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;N-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzamide;N-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;N-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]phenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 2313.23 g/mol, XLogP of 24.96, 32 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-5-methoxyphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;N-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzamide;N-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;N-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]phenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 161237210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).