N-[2-[2-[4-[[4-(2,2-difluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]-1-methylindol-6-yl]oxypyrimidin-5-yl]-2,3,5-trifluoro-N,4-dimethylbenzamide

C36H33F5N6O4 — CID 87474607

About N-[2-[2-[4-[[4-(2,2-difluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]-1-methylindol-6-yl]oxypyrimidin-5-yl]-2,3,5-trifluoro-N,4-dimethylbenzamide

N-[2-[2-[4-[[4-(2,2-difluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]-1-methylindol-6-yl]oxypyrimidin-5-yl]-2,3,5-trifluoro-N,4-dimethylbenzamide (PubChem CID 87474607) has the molecular formula C36H33F5N6O4 and a molecular weight of 708.69 g/mol. Its IUPAC name is N-[2-[2-[4-[[4-(2,2-difluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]-1-methylindol-6-yl]oxypyrimidin-5-yl]-2,3,5-trifluoro-N,4-dimethylbenzamide.

Molecular Properties

• Compound Name: N-[2-[2-[4-[[4-(2,2-difluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]-1-methylindol-6-yl]oxypyrimidin-5-yl]-2,3,5-trifluoro-N,4-dimethylbenzamide
• PubChem CID: 87474607
• Molecular Formula: C36H33F5N6O4
• Molecular Weight: 708.69 g/mol
• Exact Mass: 708.25
• IUPAC Name: N-[2-[2-[4-[[4-(2,2-difluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]-1-methylindol-6-yl]oxypyrimidin-5-yl]-2,3,5-trifluoro-N,4-dimethylbenzamide
• SMILES: Cc1c(F)cc(C(=O)N(C)c2cnc(Oc3ccc4cc(C(=O)N5CCN(Cc6ccc(OCC(F)F)cc6)CC5)n(C)c4c3)nc2)c(F)c1F
• InChI: InChI=1S/C36H33F5N6O4/c1-21-28(37)16-27(33(41)32(21)40)34(48)44(2)24-17-42-36(43-18-24)51-26-9-6-23-14-30(45(3)29(23)15-26)35(49)47-12-10-46(11-13-47)19-22-4-7-25(8-5-22)50-20-31(38)39/h4-9,14-18,31H,10-13,19-20H2,1-3H3
• InChIKey: UESWIDDDYGKZJK-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 93.03 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.69
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[4-[[4-(2,2-difluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]-1-methylindol-6-yl]oxypyrimidin-5-yl]-2,3,5-trifluoro-N,4-dimethylbenzamide?

The IUPAC name of N-[2-[2-[4-[[4-(2,2-difluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]-1-methylindol-6-yl]oxypyrimidin-5-yl]-2,3,5-trifluoro-N,4-dimethylbenzamide (CID 87474607) is N-[2-[2-[4-[[4-(2,2-difluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]-1-methylindol-6-yl]oxypyrimidin-5-yl]-2,3,5-trifluoro-N,4-dimethylbenzamide.

What is the SMILES notation for N-[2-[2-[4-[[4-(2,2-difluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]-1-methylindol-6-yl]oxypyrimidin-5-yl]-2,3,5-trifluoro-N,4-dimethylbenzamide?

The canonical SMILES for N-[2-[2-[4-[[4-(2,2-difluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]-1-methylindol-6-yl]oxypyrimidin-5-yl]-2,3,5-trifluoro-N,4-dimethylbenzamide is Cc1c(F)cc(C(=O)N(C)c2cnc(Oc3ccc4cc(C(=O)N5CCN(Cc6ccc(OCC(F)F)cc6)CC5)n(C)c4c3)nc2)c(F)c1F.

What is the InChIKey of N-[2-[2-[4-[[4-(2,2-difluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]-1-methylindol-6-yl]oxypyrimidin-5-yl]-2,3,5-trifluoro-N,4-dimethylbenzamide?

The InChIKey is UESWIDDDYGKZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33F5N6O4/c1-21-28(37)16-27(33(41)32(21)40)34(48)44(2)24-17-42-36(43-18-24)51-26-9-6-23-14-30(45(3)29(23)15-26)35(49)47-12-10-46(11-13-47)19-22-4-7-25(8-5-22)50-20-31(38)39/h4-9,14-18,31H,10-13,19-20H2,1-3H3.

What are the key properties of N-[2-[2-[4-[[4-(2,2-difluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]-1-methylindol-6-yl]oxypyrimidin-5-yl]-2,3,5-trifluoro-N,4-dimethylbenzamide?

N-[2-[2-[4-[[4-(2,2-difluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]-1-methylindol-6-yl]oxypyrimidin-5-yl]-2,3,5-trifluoro-N,4-dimethylbenzamide has a molecular weight of 708.69 g/mol, XLogP of 6.36, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[4-[[4-(2,2-difluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]-1-methylindol-6-yl]oxypyrimidin-5-yl]-2,3,5-trifluoro-N,4-dimethylbenzamide is sourced from PubChem (CID 87474607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).