N-[4-(2-amino-2-iminoethyl)-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]benzamide;N-(5-tert-butyl-1,2-oxazol-3-yl)-3-(2-isoquinolin-4-ylethynyl)-4-methylbenzamide;3-(2-cinnolin-4-ylethynyl)-N-[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methylbenzamide;N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[2-(1,6-naphthyridin-8-yl)ethynyl]-1,3-thiazole-5-carboxamide

C112H99F6N19O5S — CID 158483029

About N-[4-(2-amino-2-iminoethyl)-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]benzamide;N-(5-tert-butyl-1,2-oxazol-3-yl)-3-(2-isoquinolin-4-ylethynyl)-4-methylbenzamide;3-(2-cinnolin-4-ylethynyl)-N-[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methylbenzamide;N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[2-(1,6-naphthyridin-8-yl)ethynyl]-1,3-thiazole-5-carboxamide

N-[4-(2-amino-2-iminoethyl)-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]benzamide;N-(5-tert-butyl-1,2-oxazol-3-yl)-3-(2-isoquinolin-4-ylethynyl)-4-methylbenzamide;3-(2-cinnolin-4-ylethynyl)-N-[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methylbenzamide;N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[2-(1,6-naphthyridin-8-yl)ethynyl]-1,3-thiazole-5-carboxamide (PubChem CID 158483029) has the molecular formula C112H99F6N19O5S and a molecular weight of 1937.21 g/mol. Its IUPAC name is N-[4-(2-amino-2-iminoethyl)-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]benzamide;N-(5-tert-butyl-1,2-oxazol-3-yl)-3-(2-isoquinolin-4-ylethynyl)-4-methylbenzamide;3-(2-cinnolin-4-ylethynyl)-N-[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methylbenzamide;N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[2-(1,6-naphthyridin-8-yl)ethynyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-(2-amino-2-iminoethyl)-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]benzamide;N-(5-tert-butyl-1,2-oxazol-3-yl)-3-(2-isoquinolin-4-ylethynyl)-4-methylbenzamide;3-(2-cinnolin-4-ylethynyl)-N-[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methylbenzamide;N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[2-(1,6-naphthyridin-8-yl)ethynyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 158483029
• Molecular Formula: C112H99F6N19O5S
• Molecular Weight: 1937.21 g/mol
• Exact Mass: 1935.77
• IUPAC Name: N-[4-(2-amino-2-iminoethyl)-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]benzamide;N-(5-tert-butyl-1,2-oxazol-3-yl)-3-(2-isoquinolin-4-ylethynyl)-4-methylbenzamide;3-(2-cinnolin-4-ylethynyl)-N-[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methylbenzamide;N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[2-(1,6-naphthyridin-8-yl)ethynyl]-1,3-thiazole-5-carboxamide
• SMILES: CN1CCN(Cc2ccc(NC(=O)c3cnc(C#Cc4cncc5cccnc45)s3)cc2C(F)(F)F)CC1.Cc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1C#Cc1cncc2ccccc12.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C3CC3)c2)cc1C#Cc1cnnc2ccccc12.[H]/N=C(\N)Cc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4[nH]ccc4c3)c2)cc1C(F)(F)F
• InChI: InChI=1S/C33H33N5O.C27H23F3N6OS.C26H20F3N5O.C26H23N3O2/c1-23-7-8-26(19-25(23)11-12-27-21-34-36-32-6-4-3-5-30(27)32)33(39)35-29-14-13-28(31(20-29)24-9-10-24)22-38-17-15-37(2)16-18-38;1-35-9-11-36(12-10-35)17-20-4-6-21(13-22(20)27(28,29)30)34-26(37)23-16-33-24(38-23)7-5-19-15-31-14-18-3-2-8-32-25(18)19;1-15-2-4-20(11-17(15)5-3-16-10-19-8-9-32-24(19)33-14-16)25(35)34-21-7-6-18(12-23(30)31)22(13-21)26(27,28)29;1-17-9-10-19(25(30)28-24-14-23(31-29-24)26(2,3)4)13-18(17)11-12-21-16-27-15-20-7-5-6-8-22(20)21/h3-8,13-14,19-21,24H,9-10,15-18,22H2,1-2H3,(H,35,39);2-4,6,8,13-16H,9-12,17H2,1H3,(H,34,37);2,4,6-11,13-14H,12H2,1H3,(H3,30,31)(H,32,33)(H,34,35);5-10,13-16H,1-4H3,(H,28,29,30)
• InChIKey: HHTICSDHJZWVDI-UHFFFAOYSA-N
• XLogP: 20.22
• TPSA: 311.28 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1937.21
LogP ≤ 5	20.22
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'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 N-[4-(2-amino-2-iminoethyl)-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]benzamide;N-(5-tert-butyl-1,2-oxazol-3-yl)-3-(2-isoquinolin-4-ylethynyl)-4-methylbenzamide;3-(2-cinnolin-4-ylethynyl)-N-[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methylbenzamide;N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[2-(1,6-naphthyridin-8-yl)ethynyl]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[4-(2-amino-2-iminoethyl)-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]benzamide;N-(5-tert-butyl-1,2-oxazol-3-yl)-3-(2-isoquinolin-4-ylethynyl)-4-methylbenzamide;3-(2-cinnolin-4-ylethynyl)-N-[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methylbenzamide;N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[2-(1,6-naphthyridin-8-yl)ethynyl]-1,3-thiazole-5-carboxamide (CID 158483029) is N-[4-(2-amino-2-iminoethyl)-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]benzamide;N-(5-tert-butyl-1,2-oxazol-3-yl)-3-(2-isoquinolin-4-ylethynyl)-4-methylbenzamide;3-(2-cinnolin-4-ylethynyl)-N-[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methylbenzamide;N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[2-(1,6-naphthyridin-8-yl)ethynyl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[4-(2-amino-2-iminoethyl)-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]benzamide;N-(5-tert-butyl-1,2-oxazol-3-yl)-3-(2-isoquinolin-4-ylethynyl)-4-methylbenzamide;3-(2-cinnolin-4-ylethynyl)-N-[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methylbenzamide;N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[2-(1,6-naphthyridin-8-yl)ethynyl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[4-(2-amino-2-iminoethyl)-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]benzamide;N-(5-tert-butyl-1,2-oxazol-3-yl)-3-(2-isoquinolin-4-ylethynyl)-4-methylbenzamide;3-(2-cinnolin-4-ylethynyl)-N-[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methylbenzamide;N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[2-(1,6-naphthyridin-8-yl)ethynyl]-1,3-thiazole-5-carboxamide is CN1CCN(Cc2ccc(NC(=O)c3cnc(C#Cc4cncc5cccnc45)s3)cc2C(F)(F)F)CC1.Cc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1C#Cc1cncc2ccccc12.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C3CC3)c2)cc1C#Cc1cnnc2ccccc12.[H]/N=C(\N)Cc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4[nH]ccc4c3)c2)cc1C(F)(F)F.

What is the InChIKey of N-[4-(2-amino-2-iminoethyl)-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]benzamide;N-(5-tert-butyl-1,2-oxazol-3-yl)-3-(2-isoquinolin-4-ylethynyl)-4-methylbenzamide;3-(2-cinnolin-4-ylethynyl)-N-[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methylbenzamide;N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[2-(1,6-naphthyridin-8-yl)ethynyl]-1,3-thiazole-5-carboxamide?

The InChIKey is HHTICSDHJZWVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O.C27H23F3N6OS.C26H20F3N5O.C26H23N3O2/c1-23-7-8-26(19-25(23)11-12-27-21-34-36-32-6-4-3-5-30(27)32)33(39)35-29-14-13-28(31(20-29)24-9-10-24)22-38-17-15-37(2)16-18-38;1-35-9-11-36(12-10-35)17-20-4-6-21(13-22(20)27(28,29)30)34-26(37)23-16-33-24(38-23)7-5-19-15-31-14-18-3-2-8-32-25(18)19;1-15-2-4-20(11-17(15)5-3-16-10-19-8-9-32-24(19)33-14-16)25(35)34-21-7-6-18(12-23(30)31)22(13-21)26(27,28)29;1-17-9-10-19(25(30)28-24-14-23(31-29-24)26(2,3)4)13-18(17)11-12-21-16-27-15-20-7-5-6-8-22(20)21/h3-8,13-14,19-21,24H,9-10,15-18,22H2,1-2H3,(H,35,39);2-4,6,8,13-16H,9-12,17H2,1H3,(H,34,37);2,4,6-11,13-14H,12H2,1H3,(H3,30,31)(H,32,33)(H,34,35);5-10,13-16H,1-4H3,(H,28,29,30).

What are the key properties of N-[4-(2-amino-2-iminoethyl)-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]benzamide;N-(5-tert-butyl-1,2-oxazol-3-yl)-3-(2-isoquinolin-4-ylethynyl)-4-methylbenzamide;3-(2-cinnolin-4-ylethynyl)-N-[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methylbenzamide;N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[2-(1,6-naphthyridin-8-yl)ethynyl]-1,3-thiazole-5-carboxamide?

N-[4-(2-amino-2-iminoethyl)-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]benzamide;N-(5-tert-butyl-1,2-oxazol-3-yl)-3-(2-isoquinolin-4-ylethynyl)-4-methylbenzamide;3-(2-cinnolin-4-ylethynyl)-N-[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methylbenzamide;N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[2-(1,6-naphthyridin-8-yl)ethynyl]-1,3-thiazole-5-carboxamide has a molecular weight of 1937.21 g/mol, XLogP of 20.22, 15 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2-amino-2-iminoethyl)-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]benzamide;N-(5-tert-butyl-1,2-oxazol-3-yl)-3-(2-isoquinolin-4-ylethynyl)-4-methylbenzamide;3-(2-cinnolin-4-ylethynyl)-N-[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methylbenzamide;N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[2-(1,6-naphthyridin-8-yl)ethynyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 158483029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).