N-cyclopropyl-2-[[2-[4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]oxy]acetamide;2-[[2-[4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]oxy]-N-methylacetamide;5-[2-[2-[2-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole

C84H62F3N23O4 — CID 167576457

About N-cyclopropyl-2-[[2-[4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]oxy]acetamide;2-[[2-[4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]oxy]-N-methylacetamide;5-[2-[2-[2-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole

N-cyclopropyl-2-[[2-[4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]oxy]acetamide;2-[[2-[4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]oxy]-N-methylacetamide;5-[2-[2-[2-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole (PubChem CID 167576457) has the molecular formula C84H62F3N23O4 and a molecular weight of 1514.57 g/mol. Its IUPAC name is N-cyclopropyl-2-[[2-[4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]oxy]acetamide;2-[[2-[4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]oxy]-N-methylacetamide;5-[2-[2-[2-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole.

Molecular Properties

• Compound Name: N-cyclopropyl-2-[[2-[4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]oxy]acetamide;2-[[2-[4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]oxy]-N-methylacetamide;5-[2-[2-[2-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole
• PubChem CID: 167576457
• Molecular Formula: C84H62F3N23O4
• Molecular Weight: 1514.57 g/mol
• Exact Mass: 1513.53
• IUPAC Name: N-cyclopropyl-2-[[2-[4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]oxy]acetamide;2-[[2-[4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]oxy]-N-methylacetamide;5-[2-[2-[2-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole
• SMILES: CNC(=O)COc1ccc2c(c1)CN(c1nccc(-c3nccc(C#Cc4ccc5[nH]ncc5c4)n3)n1)C2.FC(F)(F)c1ccc2c(c1)CN(c1nccc(-c3nccc(C#Cc4ccc5[nH]ncc5c4)n3)n1)C2.O=C(COc1ccc2c(c1)CN(c1nccc(-c3nccc(C#Cc4ccc5[nH]ncc5c4)n3)n1)C2)NC1CC1
• InChI: InChI=1S/C30H24N8O2.C28H22N8O2.C26H16F3N7/c39-28(34-23-5-6-23)18-40-25-7-3-20-16-38(17-22(20)14-25)30-32-12-10-27(36-30)29-31-11-9-24(35-29)4-1-19-2-8-26-21(13-19)15-33-37-26;1-29-26(37)17-38-23-6-4-19-15-36(16-21(19)13-23)28-31-11-9-25(34-28)27-30-10-8-22(33-27)5-2-18-3-7-24-20(12-18)14-32-35-24;27-26(28,29)20-4-3-17-14-36(15-19(17)12-20)25-31-10-8-23(34-25)24-30-9-7-21(33-24)5-1-16-2-6-22-18(11-16)13-32-35-22/h2-3,7-15,23H,5-6,16-18H2,(H,33,37)(H,34,39);3-4,6-14H,15-17H2,1H3,(H,29,37)(H,32,35);2-4,6-13H,14-15H2,(H,32,35)
• InChIKey: GPGUICGUPXYZSZ-UHFFFAOYSA-N
• XLogP: 10.99
• TPSA: 327.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 13
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1514.57
LogP ≤ 5	10.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[[2-[4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]oxy]acetamide;2-[[2-[4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]oxy]-N-methylacetamide;5-[2-[2-[2-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole?

The IUPAC name of N-cyclopropyl-2-[[2-[4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]oxy]acetamide;2-[[2-[4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]oxy]-N-methylacetamide;5-[2-[2-[2-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole (CID 167576457) is N-cyclopropyl-2-[[2-[4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]oxy]acetamide;2-[[2-[4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]oxy]-N-methylacetamide;5-[2-[2-[2-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole.

What is the SMILES notation for N-cyclopropyl-2-[[2-[4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]oxy]acetamide;2-[[2-[4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]oxy]-N-methylacetamide;5-[2-[2-[2-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole?

The canonical SMILES for N-cyclopropyl-2-[[2-[4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]oxy]acetamide;2-[[2-[4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]oxy]-N-methylacetamide;5-[2-[2-[2-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole is CNC(=O)COc1ccc2c(c1)CN(c1nccc(-c3nccc(C#Cc4ccc5[nH]ncc5c4)n3)n1)C2.FC(F)(F)c1ccc2c(c1)CN(c1nccc(-c3nccc(C#Cc4ccc5[nH]ncc5c4)n3)n1)C2.O=C(COc1ccc2c(c1)CN(c1nccc(-c3nccc(C#Cc4ccc5[nH]ncc5c4)n3)n1)C2)NC1CC1.

What is the InChIKey of N-cyclopropyl-2-[[2-[4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]oxy]acetamide;2-[[2-[4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]oxy]-N-methylacetamide;5-[2-[2-[2-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole?

The InChIKey is GPGUICGUPXYZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N8O2.C28H22N8O2.C26H16F3N7/c39-28(34-23-5-6-23)18-40-25-7-3-20-16-38(17-22(20)14-25)30-32-12-10-27(36-30)29-31-11-9-24(35-29)4-1-19-2-8-26-21(13-19)15-33-37-26;1-29-26(37)17-38-23-6-4-19-15-36(16-21(19)13-23)28-31-11-9-25(34-28)27-30-10-8-22(33-27)5-2-18-3-7-24-20(12-18)14-32-35-24;27-26(28,29)20-4-3-17-14-36(15-19(17)12-20)25-31-10-8-23(34-25)24-30-9-7-21(33-24)5-1-16-2-6-22-18(11-16)13-32-35-22/h2-3,7-15,23H,5-6,16-18H2,(H,33,37)(H,34,39);3-4,6-14H,15-17H2,1H3,(H,29,37)(H,32,35);2-4,6-13H,14-15H2,(H,32,35).

What are the key properties of N-cyclopropyl-2-[[2-[4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]oxy]acetamide;2-[[2-[4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]oxy]-N-methylacetamide;5-[2-[2-[2-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole?

N-cyclopropyl-2-[[2-[4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]oxy]acetamide;2-[[2-[4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]oxy]-N-methylacetamide;5-[2-[2-[2-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole has a molecular weight of 1514.57 g/mol, XLogP of 10.99, 13 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-2-[[2-[4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]oxy]acetamide;2-[[2-[4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]oxy]-N-methylacetamide;5-[2-[2-[2-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole is sourced from PubChem (CID 167576457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).