N-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]benzamide;N-[3-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(2-pyrimidin-5-ylethynyl)benzamide;3-(2-isoquinolin-4-ylethynyl)-4-methyl-N-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

C88H77ClF6N14O3 — CID 158180889

About N-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]benzamide;N-[3-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(2-pyrimidin-5-ylethynyl)benzamide;3-(2-isoquinolin-4-ylethynyl)-4-methyl-N-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

N-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]benzamide;N-[3-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(2-pyrimidin-5-ylethynyl)benzamide;3-(2-isoquinolin-4-ylethynyl)-4-methyl-N-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 158180889) has the molecular formula C88H77ClF6N14O3 and a molecular weight of 1528.12 g/mol. Its IUPAC name is N-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]benzamide;N-[3-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(2-pyrimidin-5-ylethynyl)benzamide;3-(2-isoquinolin-4-ylethynyl)-4-methyl-N-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]benzamide;N-[3-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(2-pyrimidin-5-ylethynyl)benzamide;3-(2-isoquinolin-4-ylethynyl)-4-methyl-N-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 158180889
• Molecular Formula: C88H77ClF6N14O3
• Molecular Weight: 1528.12 g/mol
• Exact Mass: 1526.59
• IUPAC Name: N-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]benzamide;N-[3-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(2-pyrimidin-5-ylethynyl)benzamide;3-(2-isoquinolin-4-ylethynyl)-4-methyl-N-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2cc(Cn3ccnc3)cc(C(F)(F)F)c2)cc1C#Cc1cncnc1.Cc1ccc(C(=O)Nc2ccc(CN3CCCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cncc2ccccc12.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(Cl)c2)cc1C#Cc1cncc2cccnc12
• InChI: InChI=1S/C33H31F3N4O.C30H28ClN5O.C25H18F3N5O/c1-23-8-9-25(18-24(23)10-11-27-21-37-20-26-6-3-4-7-30(26)27)32(41)38-29-13-12-28(31(19-29)33(34,35)36)22-40-15-5-14-39(2)16-17-40;1-21-5-6-23(16-22(21)7-8-25-19-32-18-24-4-3-11-33-29(24)25)30(37)34-27-10-9-26(28(31)17-27)20-36-14-12-35(2)13-15-36;1-17-2-4-21(10-20(17)5-3-18-12-30-15-31-13-18)24(34)32-23-9-19(14-33-7-6-29-16-33)8-22(11-23)25(26,27)28/h3-4,6-9,12-13,18-21H,5,14-17,22H2,1-2H3,(H,38,41);3-6,9-11,16-19H,12-15,20H2,1-2H3,(H,34,37);2,4,6-13,15-16H,14H2,1H3,(H,32,34)
• InChIKey: FYOQBABAKROHSJ-UHFFFAOYSA-N
• XLogP: 16.04
• TPSA: 182.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1528.12
LogP ≤ 5	16.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]benzamide;N-[3-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(2-pyrimidin-5-ylethynyl)benzamide;3-(2-isoquinolin-4-ylethynyl)-4-methyl-N-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of N-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]benzamide;N-[3-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(2-pyrimidin-5-ylethynyl)benzamide;3-(2-isoquinolin-4-ylethynyl)-4-methyl-N-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 158180889) is N-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]benzamide;N-[3-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(2-pyrimidin-5-ylethynyl)benzamide;3-(2-isoquinolin-4-ylethynyl)-4-methyl-N-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for N-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]benzamide;N-[3-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(2-pyrimidin-5-ylethynyl)benzamide;3-(2-isoquinolin-4-ylethynyl)-4-methyl-N-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for N-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]benzamide;N-[3-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(2-pyrimidin-5-ylethynyl)benzamide;3-(2-isoquinolin-4-ylethynyl)-4-methyl-N-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cc(Cn3ccnc3)cc(C(F)(F)F)c2)cc1C#Cc1cncnc1.Cc1ccc(C(=O)Nc2ccc(CN3CCCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cncc2ccccc12.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(Cl)c2)cc1C#Cc1cncc2cccnc12.

What is the InChIKey of N-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]benzamide;N-[3-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(2-pyrimidin-5-ylethynyl)benzamide;3-(2-isoquinolin-4-ylethynyl)-4-methyl-N-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The InChIKey is FYOQBABAKROHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F3N4O.C30H28ClN5O.C25H18F3N5O/c1-23-8-9-25(18-24(23)10-11-27-21-37-20-26-6-3-4-7-30(26)27)32(41)38-29-13-12-28(31(19-29)33(34,35)36)22-40-15-5-14-39(2)16-17-40;1-21-5-6-23(16-22(21)7-8-25-19-32-18-24-4-3-11-33-29(24)25)30(37)34-27-10-9-26(28(31)17-27)20-36-14-12-35(2)13-15-36;1-17-2-4-21(10-20(17)5-3-18-12-30-15-31-13-18)24(34)32-23-9-19(14-33-7-6-29-16-33)8-22(11-23)25(26,27)28/h3-4,6-9,12-13,18-21H,5,14-17,22H2,1-2H3,(H,38,41);3-6,9-11,16-19H,12-15,20H2,1-2H3,(H,34,37);2,4,6-13,15-16H,14H2,1H3,(H,32,34).

What are the key properties of N-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]benzamide;N-[3-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(2-pyrimidin-5-ylethynyl)benzamide;3-(2-isoquinolin-4-ylethynyl)-4-methyl-N-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

N-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]benzamide;N-[3-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(2-pyrimidin-5-ylethynyl)benzamide;3-(2-isoquinolin-4-ylethynyl)-4-methyl-N-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 1528.12 g/mol, XLogP of 16.04, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]benzamide;N-[3-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(2-pyrimidin-5-ylethynyl)benzamide;3-(2-isoquinolin-4-ylethynyl)-4-methyl-N-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 158180889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).