3-[2-[8-(diaminomethylideneamino)isoquinolin-4-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;N-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]benzamide;3-(2-isoquinolin-4-ylethynyl)-4-methyl-N-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[4-[[2-(methylamino)-2-oxoethyl]amino]-3-(trifluoromethyl)phenyl]-3-(2-pyrimidin-5-ylethynyl)benzamide

C113H96F12N18O6 — CID 160692815

About 3-[2-[8-(diaminomethylideneamino)isoquinolin-4-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;N-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]benzamide;3-(2-isoquinolin-4-ylethynyl)-4-methyl-N-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[4-[[2-(methylamino)-2-oxoethyl]amino]-3-(trifluoromethyl)phenyl]-3-(2-pyrimidin-5-ylethynyl)benzamide

3-[2-[8-(diaminomethylideneamino)isoquinolin-4-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;N-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]benzamide;3-(2-isoquinolin-4-ylethynyl)-4-methyl-N-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[4-[[2-(methylamino)-2-oxoethyl]amino]-3-(trifluoromethyl)phenyl]-3-(2-pyrimidin-5-ylethynyl)benzamide (PubChem CID 160692815) has the molecular formula C113H96F12N18O6 and a molecular weight of 2030.11 g/mol. Its IUPAC name is 3-[2-[8-(diaminomethylideneamino)isoquinolin-4-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;N-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]benzamide;3-(2-isoquinolin-4-ylethynyl)-4-methyl-N-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[4-[[2-(methylamino)-2-oxoethyl]amino]-3-(trifluoromethyl)phenyl]-3-(2-pyrimidin-5-ylethynyl)benzamide.

Molecular Properties

• Compound Name: 3-[2-[8-(diaminomethylideneamino)isoquinolin-4-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;N-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]benzamide;3-(2-isoquinolin-4-ylethynyl)-4-methyl-N-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[4-[[2-(methylamino)-2-oxoethyl]amino]-3-(trifluoromethyl)phenyl]-3-(2-pyrimidin-5-ylethynyl)benzamide
• PubChem CID: 160692815
• Molecular Formula: C113H96F12N18O6
• Molecular Weight: 2030.11 g/mol
• Exact Mass: 2028.76
• IUPAC Name: 3-[2-[8-(diaminomethylideneamino)isoquinolin-4-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;N-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]benzamide;3-(2-isoquinolin-4-ylethynyl)-4-methyl-N-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[4-[[2-(methylamino)-2-oxoethyl]amino]-3-(trifluoromethyl)phenyl]-3-(2-pyrimidin-5-ylethynyl)benzamide
• SMILES: CCN(CC)CCCOc1ccc(NC(=O)c2ccc(C)c(C#Cc3cncc4cccnc34)c2)cc1C(F)(F)F.CNC(=O)CNc1ccc(NC(=O)c2ccc(C)c(C#Cc3cncnc3)c2)cc1C(F)(F)F.Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1C#Cc1cncc2c(N=C(N)N)cccc12.Cc1ccc(C(=O)Nc2ccc(CN3CCCC3)c(C(F)(F)F)c2)cc1C#Cc1cncc2ccccc12
• InChI: InChI=1S/C32H31F3N4O2.C31H26F3N3O.C26H19F3N6O.C24H20F3N5O2/c1-4-39(5-2)16-7-17-41-29-14-13-27(19-28(29)32(33,34)35)38-31(40)24-10-9-22(3)23(18-24)11-12-26-21-36-20-25-8-6-15-37-30(25)26;1-21-8-9-23(16-22(21)10-11-25-19-35-18-24-6-2-3-7-28(24)25)30(38)36-27-13-12-26(20-37-14-4-5-15-37)29(17-27)31(32,33)34;1-15-5-6-17(24(36)35-23-12-19(9-10-33-23)26(27,28)29)11-16(15)7-8-18-13-32-14-21-20(18)3-2-4-22(21)34-25(30)31;1-15-3-5-18(9-17(15)6-4-16-11-29-14-30-12-16)23(34)32-19-7-8-21(31-13-22(33)28-2)20(10-19)24(25,26)27/h6,8-10,13-15,18-21H,4-5,7,16-17H2,1-3H3,(H,38,40);2-3,6-9,12-13,16-19H,4-5,14-15,20H2,1H3,(H,36,38);2-6,9-14H,1H3,(H4,30,31,34)(H,33,35,36);3,5,7-12,14,31H,13H2,1-2H3,(H,28,33)(H,32,34)
• InChIKey: RPPWNZTYIWWYHU-UHFFFAOYSA-N
• XLogP: 21.66
• TPSA: 327.87 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2030.11
LogP ≤ 5	21.66
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

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 3-[2-[8-(diaminomethylideneamino)isoquinolin-4-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;N-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]benzamide;3-(2-isoquinolin-4-ylethynyl)-4-methyl-N-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[4-[[2-(methylamino)-2-oxoethyl]amino]-3-(trifluoromethyl)phenyl]-3-(2-pyrimidin-5-ylethynyl)benzamide?

The IUPAC name of 3-[2-[8-(diaminomethylideneamino)isoquinolin-4-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;N-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]benzamide;3-(2-isoquinolin-4-ylethynyl)-4-methyl-N-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[4-[[2-(methylamino)-2-oxoethyl]amino]-3-(trifluoromethyl)phenyl]-3-(2-pyrimidin-5-ylethynyl)benzamide (CID 160692815) is 3-[2-[8-(diaminomethylideneamino)isoquinolin-4-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;N-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]benzamide;3-(2-isoquinolin-4-ylethynyl)-4-methyl-N-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[4-[[2-(methylamino)-2-oxoethyl]amino]-3-(trifluoromethyl)phenyl]-3-(2-pyrimidin-5-ylethynyl)benzamide.

What is the SMILES notation for 3-[2-[8-(diaminomethylideneamino)isoquinolin-4-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;N-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]benzamide;3-(2-isoquinolin-4-ylethynyl)-4-methyl-N-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[4-[[2-(methylamino)-2-oxoethyl]amino]-3-(trifluoromethyl)phenyl]-3-(2-pyrimidin-5-ylethynyl)benzamide?

The canonical SMILES for 3-[2-[8-(diaminomethylideneamino)isoquinolin-4-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;N-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]benzamide;3-(2-isoquinolin-4-ylethynyl)-4-methyl-N-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[4-[[2-(methylamino)-2-oxoethyl]amino]-3-(trifluoromethyl)phenyl]-3-(2-pyrimidin-5-ylethynyl)benzamide is CCN(CC)CCCOc1ccc(NC(=O)c2ccc(C)c(C#Cc3cncc4cccnc34)c2)cc1C(F)(F)F.CNC(=O)CNc1ccc(NC(=O)c2ccc(C)c(C#Cc3cncnc3)c2)cc1C(F)(F)F.Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1C#Cc1cncc2c(N=C(N)N)cccc12.Cc1ccc(C(=O)Nc2ccc(CN3CCCC3)c(C(F)(F)F)c2)cc1C#Cc1cncc2ccccc12.

What is the InChIKey of 3-[2-[8-(diaminomethylideneamino)isoquinolin-4-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;N-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]benzamide;3-(2-isoquinolin-4-ylethynyl)-4-methyl-N-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[4-[[2-(methylamino)-2-oxoethyl]amino]-3-(trifluoromethyl)phenyl]-3-(2-pyrimidin-5-ylethynyl)benzamide?

The InChIKey is RPPWNZTYIWWYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N4O2.C31H26F3N3O.C26H19F3N6O.C24H20F3N5O2/c1-4-39(5-2)16-7-17-41-29-14-13-27(19-28(29)32(33,34)35)38-31(40)24-10-9-22(3)23(18-24)11-12-26-21-36-20-25-8-6-15-37-30(25)26;1-21-8-9-23(16-22(21)10-11-25-19-35-18-24-6-2-3-7-28(24)25)30(38)36-27-13-12-26(20-37-14-4-5-15-37)29(17-27)31(32,33)34;1-15-5-6-17(24(36)35-23-12-19(9-10-33-23)26(27,28)29)11-16(15)7-8-18-13-32-14-21-20(18)3-2-4-22(21)34-25(30)31;1-15-3-5-18(9-17(15)6-4-16-11-29-14-30-12-16)23(34)32-19-7-8-21(31-13-22(33)28-2)20(10-19)24(25,26)27/h6,8-10,13-15,18-21H,4-5,7,16-17H2,1-3H3,(H,38,40);2-3,6-9,12-13,16-19H,4-5,14-15,20H2,1H3,(H,36,38);2-6,9-14H,1H3,(H4,30,31,34)(H,33,35,36);3,5,7-12,14,31H,13H2,1-2H3,(H,28,33)(H,32,34).

What are the key properties of 3-[2-[8-(diaminomethylideneamino)isoquinolin-4-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;N-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]benzamide;3-(2-isoquinolin-4-ylethynyl)-4-methyl-N-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[4-[[2-(methylamino)-2-oxoethyl]amino]-3-(trifluoromethyl)phenyl]-3-(2-pyrimidin-5-ylethynyl)benzamide?

3-[2-[8-(diaminomethylideneamino)isoquinolin-4-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;N-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]benzamide;3-(2-isoquinolin-4-ylethynyl)-4-methyl-N-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[4-[[2-(methylamino)-2-oxoethyl]amino]-3-(trifluoromethyl)phenyl]-3-(2-pyrimidin-5-ylethynyl)benzamide has a molecular weight of 2030.11 g/mol, XLogP of 21.66, 21 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[8-(diaminomethylideneamino)isoquinolin-4-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;N-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]benzamide;3-(2-isoquinolin-4-ylethynyl)-4-methyl-N-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[4-[[2-(methylamino)-2-oxoethyl]amino]-3-(trifluoromethyl)phenyl]-3-(2-pyrimidin-5-ylethynyl)benzamide is sourced from PubChem (CID 160692815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).