2-[[5-[[4-[[4-(aminomethyl)-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]methyl]benzoic acid

C30H24ClF3N10O4 — CID 176945114

IUPAC2-[[5-[[4-[[4-(aminomethyl)-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]methyl]benzoic acid
SMILESCn1cc2c(CN)c(Nc3nc(=O)n(Cc4ncnn4Cc4ccccc4C(=O)O)c(=O)n3Cc3cc(F)c(F)cc3F)c(Cl)cc2n1
InChIInChI=1S/C30H24ClF3N10O4/c1-41-12-19-18(9-35)26(20(31)7-24(19)40-41)38-28-39-29(47)43(30(48)42(28)10-16-6-22(33)23(34)8-21(16)32)13-25-36-14-37-44(25)11-15-4-2-3-5-17(15)27(45)46/h2-8,12,14H,9-11,13,35H2,1H3,(H,45,46)(H,38,39,47)
InChIKeyRENDLTOCNPXRIU-UHFFFAOYSA-N
MW681.04 g/mol
LogP3.00
Rot. Bonds10

About 2-[[5-[[4-[[4-(aminomethyl)-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]methyl]benzoic acid

2-[[5-[[4-[[4-(aminomethyl)-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]methyl]benzoic acid (PubChem CID 176945114) has the molecular formula C30H24ClF3N10O4 and a molecular weight of 681.04 g/mol. Its IUPAC name is 2-[[5-[[4-[[4-(aminomethyl)-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]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[5-[[4-[[4-(aminomethyl)-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]methyl]benzoic acid
PubChem CID176945114
Molecular FormulaC30H24ClF3N10O4
Molecular Weight681.04 g/mol
Exact Mass680.16
IUPAC Name2-[[5-[[4-[[4-(aminomethyl)-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]methyl]benzoic acid
SMILESCn1cc2c(CN)c(Nc3nc(=O)n(Cc4ncnn4Cc4ccccc4C(=O)O)c(=O)n3Cc3cc(F)c(F)cc3F)c(Cl)cc2n1
InChIInChI=1S/C30H24ClF3N10O4/c1-41-12-19-18(9-35)26(20(31)7-24(19)40-41)38-28-39-29(47)43(30(48)42(28)10-16-6-22(33)23(34)8-21(16)32)13-25-36-14-37-44(25)11-15-4-2-3-5-17(15)27(45)46/h2-8,12,14H,9-11,13,35H2,1H3,(H,45,46)(H,38,39,47)
InChIKeyRENDLTOCNPXRIU-UHFFFAOYSA-N
XLogP3.00
TPSA180.77 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.04
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[[5-[[4-[[4-(aminomethyl)-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]methyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[4-[[4-(aminomethyl)-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]methyl]benzoic acid?
The IUPAC name of 2-[[5-[[4-[[4-(aminomethyl)-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]methyl]benzoic acid (CID 176945114) is 2-[[5-[[4-[[4-(aminomethyl)-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]methyl]benzoic acid.
What is the SMILES notation for 2-[[5-[[4-[[4-(aminomethyl)-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]methyl]benzoic acid?
The canonical SMILES for 2-[[5-[[4-[[4-(aminomethyl)-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]methyl]benzoic acid is Cn1cc2c(CN)c(Nc3nc(=O)n(Cc4ncnn4Cc4ccccc4C(=O)O)c(=O)n3Cc3cc(F)c(F)cc3F)c(Cl)cc2n1.
What is the InChIKey of 2-[[5-[[4-[[4-(aminomethyl)-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]methyl]benzoic acid?
The InChIKey is RENDLTOCNPXRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClF3N10O4/c1-41-12-19-18(9-35)26(20(31)7-24(19)40-41)38-28-39-29(47)43(30(48)42(28)10-16-6-22(33)23(34)8-21(16)32)13-25-36-14-37-44(25)11-15-4-2-3-5-17(15)27(45)46/h2-8,12,14H,9-11,13,35H2,1H3,(H,45,46)(H,38,39,47).
What are the key properties of 2-[[5-[[4-[[4-(aminomethyl)-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]methyl]benzoic acid?
2-[[5-[[4-[[4-(aminomethyl)-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]methyl]benzoic acid has a molecular weight of 681.04 g/mol, XLogP of 3.00, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[4-[[4-(aminomethyl)-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]methyl]benzoic acid is sourced from PubChem (CID 176945114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).