N-[6-[1-methyl-2-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]indol-7-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide;oxalic acid

C35H31F3N6O7 — CID 159272732

About N-[6-[1-methyl-2-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]indol-7-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide;oxalic acid

N-[6-[1-methyl-2-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]indol-7-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide;oxalic acid (PubChem CID 159272732) has the molecular formula C35H31F3N6O7 and a molecular weight of 704.66 g/mol. Its IUPAC name is N-[6-[1-methyl-2-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]indol-7-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide;oxalic acid.

Molecular Properties

• Compound Name: N-[6-[1-methyl-2-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]indol-7-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide;oxalic acid
• PubChem CID: 159272732
• Molecular Formula: C35H31F3N6O7
• Molecular Weight: 704.66 g/mol
• Exact Mass: 704.22
• IUPAC Name: N-[6-[1-methyl-2-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]indol-7-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide;oxalic acid
• SMILES: Cn1c(C(=O)N2CCN(Cc3ccccn3)CC2)cc2cccc(Oc3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cn3)c21.O=C(O)C(=O)O
• InChI: InChI=1S/C33H29F3N6O3.C2H2O4/c1-40-27(32(44)42-17-15-41(16-18-42)21-26-6-2-3-14-37-26)19-23-5-4-7-28(30(23)40)45-29-13-12-25(20-38-29)39-31(43)22-8-10-24(11-9-22)33(34,35)36;3-1(4)2(5)6/h2-14,19-20H,15-18,21H2,1H3,(H,39,43);(H,3,4)(H,5,6)
• InChIKey: SYFWBBDFILPSJO-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 167.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.66
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-[1-methyl-2-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]indol-7-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide;oxalic acid?

The IUPAC name of N-[6-[1-methyl-2-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]indol-7-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide;oxalic acid (CID 159272732) is N-[6-[1-methyl-2-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]indol-7-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide;oxalic acid.

What is the SMILES notation for N-[6-[1-methyl-2-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]indol-7-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide;oxalic acid?

The canonical SMILES for N-[6-[1-methyl-2-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]indol-7-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide;oxalic acid is Cn1c(C(=O)N2CCN(Cc3ccccn3)CC2)cc2cccc(Oc3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cn3)c21.O=C(O)C(=O)O.

What is the InChIKey of N-[6-[1-methyl-2-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]indol-7-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide;oxalic acid?

The InChIKey is SYFWBBDFILPSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F3N6O3.C2H2O4/c1-40-27(32(44)42-17-15-41(16-18-42)21-26-6-2-3-14-37-26)19-23-5-4-7-28(30(23)40)45-29-13-12-25(20-38-29)39-31(43)22-8-10-24(11-9-22)33(34,35)36;3-1(4)2(5)6/h2-14,19-20H,15-18,21H2,1H3,(H,39,43);(H,3,4)(H,5,6).

What are the key properties of N-[6-[1-methyl-2-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]indol-7-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide;oxalic acid?

N-[6-[1-methyl-2-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]indol-7-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide;oxalic acid has a molecular weight of 704.66 g/mol, XLogP of 5.15, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[1-methyl-2-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]indol-7-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide;oxalic acid is sourced from PubChem (CID 159272732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).