2-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]phenyl]ethanone;1-[3-(2-isoquinolin-4-ylethynyl)-4-methylphenyl]-2-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone;2-[4-[2-[4-methyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]phenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]ethanimidamide;2-[4-[2-[2-methyl-5-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]ethynyl]isoquinolin-8-yl]guanidine

C119H100F12N14O5 — CID 161472245

About 2-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]phenyl]ethanone;1-[3-(2-isoquinolin-4-ylethynyl)-4-methylphenyl]-2-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone;2-[4-[2-[4-methyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]phenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]ethanimidamide;2-[4-[2-[2-methyl-5-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]ethynyl]isoquinolin-8-yl]guanidine

2-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]phenyl]ethanone;1-[3-(2-isoquinolin-4-ylethynyl)-4-methylphenyl]-2-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone;2-[4-[2-[4-methyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]phenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]ethanimidamide;2-[4-[2-[2-methyl-5-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]ethynyl]isoquinolin-8-yl]guanidine (PubChem CID 161472245) has the molecular formula C119H100F12N14O5 and a molecular weight of 2034.18 g/mol. Its IUPAC name is 2-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]phenyl]ethanone;1-[3-(2-isoquinolin-4-ylethynyl)-4-methylphenyl]-2-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone;2-[4-[2-[4-methyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]phenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]ethanimidamide;2-[4-[2-[2-methyl-5-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]ethynyl]isoquinolin-8-yl]guanidine.

Molecular Properties

• Compound Name: 2-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]phenyl]ethanone;1-[3-(2-isoquinolin-4-ylethynyl)-4-methylphenyl]-2-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone;2-[4-[2-[4-methyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]phenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]ethanimidamide;2-[4-[2-[2-methyl-5-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]ethynyl]isoquinolin-8-yl]guanidine
• PubChem CID: 161472245
• Molecular Formula: C119H100F12N14O5
• Molecular Weight: 2034.18 g/mol
• Exact Mass: 2032.78
• IUPAC Name: 2-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]phenyl]ethanone;1-[3-(2-isoquinolin-4-ylethynyl)-4-methylphenyl]-2-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone;2-[4-[2-[4-methyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]phenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]ethanimidamide;2-[4-[2-[2-methyl-5-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]ethynyl]isoquinolin-8-yl]guanidine
• SMILES: CCN(CC)CCCOc1ccc(CC(=O)c2ccc(C)c(C#Cc3cncc4cccnc34)c2)cc1C(F)(F)F.Cc1ccc(C(=O)Cc2cc(C(F)(F)F)ccn2)cc1C#Cc1cncc2c(N=C(N)N)cccc12.Cc1ccc(C(=O)Cc2ccc(CN3CCCC3)c(C(F)(F)F)c2)cc1C#Cc1cncc2ccccc12.[H]/N=C(\N)Cc1ccc(CC(=O)c2ccc(C)c(C#Cc3cnc4[nH]ccc4c3)c2)cc1C(F)(F)F
• InChI: InChI=1S/C33H32F3N3O2.C32H27F3N2O.C27H20F3N5O.C27H21F3N4O/c1-4-39(5-2)16-7-17-41-31-14-10-24(18-29(31)33(34,35)36)19-30(40)26-11-9-23(3)25(20-26)12-13-28-22-37-21-27-8-6-15-38-32(27)28;1-22-8-10-25(18-24(22)12-13-27-20-36-19-26-6-2-3-7-29(26)27)31(38)17-23-9-11-28(21-37-14-4-5-15-37)30(16-23)32(33,34)35;1-16-5-6-18(25(36)13-21-12-20(9-10-34-21)27(28,29)30)11-17(16)7-8-19-14-33-15-23-22(19)3-2-4-24(23)35-26(31)32;1-16-2-5-21(13-19(16)6-4-18-10-22-8-9-33-26(22)34-15-18)24(35)12-17-3-7-20(14-25(31)32)23(11-17)27(28,29)30/h6,8-11,14-15,18,20-22H,4-5,7,16-17,19H2,1-3H3;2-3,6-11,16,18-20H,4-5,14-15,17,21H2,1H3;2-6,9-12,14-15H,13H2,1H3,(H4,31,32,35);2-3,5,7-11,13,15H,12,14H2,1H3,(H3,31,32)(H,33,34)
• InChIKey: WDGBGZVXEQFPGV-UHFFFAOYSA-N
• XLogP: 23.76
• TPSA: 291.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 24
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2034.18
LogP ≤ 5	23.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]phenyl]ethanone;1-[3-(2-isoquinolin-4-ylethynyl)-4-methylphenyl]-2-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone;2-[4-[2-[4-methyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]phenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]ethanimidamide;2-[4-[2-[2-methyl-5-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]ethynyl]isoquinolin-8-yl]guanidine?

The IUPAC name of 2-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]phenyl]ethanone;1-[3-(2-isoquinolin-4-ylethynyl)-4-methylphenyl]-2-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone;2-[4-[2-[4-methyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]phenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]ethanimidamide;2-[4-[2-[2-methyl-5-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]ethynyl]isoquinolin-8-yl]guanidine (CID 161472245) is 2-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]phenyl]ethanone;1-[3-(2-isoquinolin-4-ylethynyl)-4-methylphenyl]-2-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone;2-[4-[2-[4-methyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]phenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]ethanimidamide;2-[4-[2-[2-methyl-5-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]ethynyl]isoquinolin-8-yl]guanidine.

What is the SMILES notation for 2-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]phenyl]ethanone;1-[3-(2-isoquinolin-4-ylethynyl)-4-methylphenyl]-2-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone;2-[4-[2-[4-methyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]phenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]ethanimidamide;2-[4-[2-[2-methyl-5-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]ethynyl]isoquinolin-8-yl]guanidine?

The canonical SMILES for 2-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]phenyl]ethanone;1-[3-(2-isoquinolin-4-ylethynyl)-4-methylphenyl]-2-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone;2-[4-[2-[4-methyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]phenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]ethanimidamide;2-[4-[2-[2-methyl-5-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]ethynyl]isoquinolin-8-yl]guanidine is CCN(CC)CCCOc1ccc(CC(=O)c2ccc(C)c(C#Cc3cncc4cccnc34)c2)cc1C(F)(F)F.Cc1ccc(C(=O)Cc2cc(C(F)(F)F)ccn2)cc1C#Cc1cncc2c(N=C(N)N)cccc12.Cc1ccc(C(=O)Cc2ccc(CN3CCCC3)c(C(F)(F)F)c2)cc1C#Cc1cncc2ccccc12.[H]/N=C(\N)Cc1ccc(CC(=O)c2ccc(C)c(C#Cc3cnc4[nH]ccc4c3)c2)cc1C(F)(F)F.

What is the InChIKey of 2-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]phenyl]ethanone;1-[3-(2-isoquinolin-4-ylethynyl)-4-methylphenyl]-2-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone;2-[4-[2-[4-methyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]phenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]ethanimidamide;2-[4-[2-[2-methyl-5-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]ethynyl]isoquinolin-8-yl]guanidine?

The InChIKey is WDGBGZVXEQFPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N3O2.C32H27F3N2O.C27H20F3N5O.C27H21F3N4O/c1-4-39(5-2)16-7-17-41-31-14-10-24(18-29(31)33(34,35)36)19-30(40)26-11-9-23(3)25(20-26)12-13-28-22-37-21-27-8-6-15-38-32(27)28;1-22-8-10-25(18-24(22)12-13-27-20-36-19-26-6-2-3-7-29(26)27)31(38)17-23-9-11-28(21-37-14-4-5-15-37)30(16-23)32(33,34)35;1-16-5-6-18(25(36)13-21-12-20(9-10-34-21)27(28,29)30)11-17(16)7-8-19-14-33-15-23-22(19)3-2-4-24(23)35-26(31)32;1-16-2-5-21(13-19(16)6-4-18-10-22-8-9-33-26(22)34-15-18)24(35)12-17-3-7-20(14-25(31)32)23(11-17)27(28,29)30/h6,8-11,14-15,18,20-22H,4-5,7,16-17,19H2,1-3H3;2-3,6-11,16,18-20H,4-5,14-15,17,21H2,1H3;2-6,9-12,14-15H,13H2,1H3,(H4,31,32,35);2-3,5,7-11,13,15H,12,14H2,1H3,(H3,31,32)(H,33,34).

What are the key properties of 2-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]phenyl]ethanone;1-[3-(2-isoquinolin-4-ylethynyl)-4-methylphenyl]-2-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone;2-[4-[2-[4-methyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]phenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]ethanimidamide;2-[4-[2-[2-methyl-5-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]ethynyl]isoquinolin-8-yl]guanidine?

2-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]phenyl]ethanone;1-[3-(2-isoquinolin-4-ylethynyl)-4-methylphenyl]-2-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone;2-[4-[2-[4-methyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]phenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]ethanimidamide;2-[4-[2-[2-methyl-5-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]ethynyl]isoquinolin-8-yl]guanidine has a molecular weight of 2034.18 g/mol, XLogP of 23.76, 24 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]phenyl]ethanone;1-[3-(2-isoquinolin-4-ylethynyl)-4-methylphenyl]-2-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone;2-[4-[2-[4-methyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]phenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]ethanimidamide;2-[4-[2-[2-methyl-5-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]ethynyl]isoquinolin-8-yl]guanidine is sourced from PubChem (CID 161472245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).