3-[2-[3-[[4-[[4-(2-aminoethyl)-6-chloro-2-methylindazol-5-yl]amino]-2,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazin-1-yl]methyl]-1,2,4-triazol-1-yl]ethyl]benzoic acid

C32H28ClF3N10O4 — CID 176945188

About 3-[2-[3-[[4-[[4-(2-aminoethyl)-6-chloro-2-methylindazol-5-yl]amino]-2,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazin-1-yl]methyl]-1,2,4-triazol-1-yl]ethyl]benzoic acid

3-[2-[3-[[4-[[4-(2-aminoethyl)-6-chloro-2-methylindazol-5-yl]amino]-2,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazin-1-yl]methyl]-1,2,4-triazol-1-yl]ethyl]benzoic acid (PubChem CID 176945188) has the molecular formula C32H28ClF3N10O4 and a molecular weight of 709.09 g/mol. Its IUPAC name is 3-[2-[3-[[4-[[4-(2-aminoethyl)-6-chloro-2-methylindazol-5-yl]amino]-2,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazin-1-yl]methyl]-1,2,4-triazol-1-yl]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[2-[3-[[4-[[4-(2-aminoethyl)-6-chloro-2-methylindazol-5-yl]amino]-2,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazin-1-yl]methyl]-1,2,4-triazol-1-yl]ethyl]benzoic acid
• PubChem CID: 176945188
• Molecular Formula: C32H28ClF3N10O4
• Molecular Weight: 709.09 g/mol
• Exact Mass: 708.19
• IUPAC Name: 3-[2-[3-[[4-[[4-(2-aminoethyl)-6-chloro-2-methylindazol-5-yl]amino]-2,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazin-1-yl]methyl]-1,2,4-triazol-1-yl]ethyl]benzoic acid
• SMILES: Cn1cc2c(CCN)c(Nc3nc(=O)n(Cc4ncn(CCc5cccc(C(=O)O)c5)n4)c(=O)n3Cc3cc(F)c(F)cc3F)c(Cl)cc2n1
• InChI: InChI=1S/C32H28ClF3N10O4/c1-43-14-21-20(5-7-37)28(22(33)11-26(21)41-43)39-30-40-31(49)46(32(50)45(30)13-19-10-24(35)25(36)12-23(19)34)15-27-38-16-44(42-27)8-6-17-3-2-4-18(9-17)29(47)48/h2-4,9-12,14,16H,5-8,13,15,37H2,1H3,(H,47,48)(H,39,40,49)
• InChIKey: FHVPVHKIQVFMQF-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 180.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.09
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[[4-[[4-(2-aminoethyl)-6-chloro-2-methylindazol-5-yl]amino]-2,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazin-1-yl]methyl]-1,2,4-triazol-1-yl]ethyl]benzoic acid?

The IUPAC name of 3-[2-[3-[[4-[[4-(2-aminoethyl)-6-chloro-2-methylindazol-5-yl]amino]-2,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazin-1-yl]methyl]-1,2,4-triazol-1-yl]ethyl]benzoic acid (CID 176945188) is 3-[2-[3-[[4-[[4-(2-aminoethyl)-6-chloro-2-methylindazol-5-yl]amino]-2,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazin-1-yl]methyl]-1,2,4-triazol-1-yl]ethyl]benzoic acid.

What is the SMILES notation for 3-[2-[3-[[4-[[4-(2-aminoethyl)-6-chloro-2-methylindazol-5-yl]amino]-2,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazin-1-yl]methyl]-1,2,4-triazol-1-yl]ethyl]benzoic acid?

The canonical SMILES for 3-[2-[3-[[4-[[4-(2-aminoethyl)-6-chloro-2-methylindazol-5-yl]amino]-2,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazin-1-yl]methyl]-1,2,4-triazol-1-yl]ethyl]benzoic acid is Cn1cc2c(CCN)c(Nc3nc(=O)n(Cc4ncn(CCc5cccc(C(=O)O)c5)n4)c(=O)n3Cc3cc(F)c(F)cc3F)c(Cl)cc2n1.

What is the InChIKey of 3-[2-[3-[[4-[[4-(2-aminoethyl)-6-chloro-2-methylindazol-5-yl]amino]-2,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazin-1-yl]methyl]-1,2,4-triazol-1-yl]ethyl]benzoic acid?

The InChIKey is FHVPVHKIQVFMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClF3N10O4/c1-43-14-21-20(5-7-37)28(22(33)11-26(21)41-43)39-30-40-31(49)46(32(50)45(30)13-19-10-24(35)25(36)12-23(19)34)15-27-38-16-44(42-27)8-6-17-3-2-4-18(9-17)29(47)48/h2-4,9-12,14,16H,5-8,13,15,37H2,1H3,(H,47,48)(H,39,40,49).

What are the key properties of 3-[2-[3-[[4-[[4-(2-aminoethyl)-6-chloro-2-methylindazol-5-yl]amino]-2,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazin-1-yl]methyl]-1,2,4-triazol-1-yl]ethyl]benzoic acid?

3-[2-[3-[[4-[[4-(2-aminoethyl)-6-chloro-2-methylindazol-5-yl]amino]-2,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazin-1-yl]methyl]-1,2,4-triazol-1-yl]ethyl]benzoic acid has a molecular weight of 709.09 g/mol, XLogP of 3.24, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[[4-[[4-(2-aminoethyl)-6-chloro-2-methylindazol-5-yl]amino]-2,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazin-1-yl]methyl]-1,2,4-triazol-1-yl]ethyl]benzoic acid is sourced from PubChem (CID 176945188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).