2-N-[4-[2-[4-(azetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-1-N-[4-[2-[2-ethoxy-4-(3-hydroxyazetidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-3-N-[4-[2-[2-ethoxy-4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-1,2,3-tris(4-fluorophenyl)propane-1,2,3-tricarboxamide

C97H83F3N18O11 — CID 123223224

About 2-N-[4-[2-[4-(azetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-1-N-[4-[2-[2-ethoxy-4-(3-hydroxyazetidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-3-N-[4-[2-[2-ethoxy-4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-1,2,3-tris(4-fluorophenyl)propane-1,2,3-tricarboxamide

2-N-[4-[2-[4-(azetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-1-N-[4-[2-[2-ethoxy-4-(3-hydroxyazetidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-3-N-[4-[2-[2-ethoxy-4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-1,2,3-tris(4-fluorophenyl)propane-1,2,3-tricarboxamide (PubChem CID 123223224) has the molecular formula C97H83F3N18O11 and a molecular weight of 1733.84 g/mol. Its IUPAC name is 2-N-[4-[2-[4-(azetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-1-N-[4-[2-[2-ethoxy-4-(3-hydroxyazetidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-3-N-[4-[2-[2-ethoxy-4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-1,2,3-tris(4-fluorophenyl)propane-1,2,3-tricarboxamide.

Molecular Properties

• Compound Name: 2-N-[4-[2-[4-(azetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-1-N-[4-[2-[2-ethoxy-4-(3-hydroxyazetidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-3-N-[4-[2-[2-ethoxy-4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-1,2,3-tris(4-fluorophenyl)propane-1,2,3-tricarboxamide
• PubChem CID: 123223224
• Molecular Formula: C97H83F3N18O11
• Molecular Weight: 1733.84 g/mol
• Exact Mass: 1732.64
• IUPAC Name: 2-N-[4-[2-[4-(azetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-1-N-[4-[2-[2-ethoxy-4-(3-hydroxyazetidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-3-N-[4-[2-[2-ethoxy-4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-1,2,3-tris(4-fluorophenyl)propane-1,2,3-tricarboxamide
• SMILES: CCOc1cc(C(=O)N2CC(O)C2)ccc1Nc1nc2ccc(-c3ccc(NC(=O)C(c4ccc(F)cc4)C(C(=O)Nc4ccc(-c5ccc6nc(Nc7ccc(C(=O)N8CCC8)cc7OC)nn6c5)cc4)(c4ccc(F)cc4)C(C(=O)Nc4ccc(-c5ccc6nc(Nc7ccc(C(=O)N8CC9(COC9)C8)cc7OCC)nn6c5)cc4)c4ccc(F)cc4)cc3)cn2n1
• InChI: InChI=1S/C97H83F3N18O11/c1-4-128-80-46-63(90(123)114-51-75(119)52-114)18-38-77(80)105-94-108-83-41-20-65(48-117(83)111-94)57-11-31-72(32-12-57)101-87(120)85(60-7-25-69(98)26-8-60)97(68-23-29-71(100)30-24-68,92(125)103-74-35-15-59(16-36-74)67-22-40-82-107-93(110-116(82)50-67)104-76-37-17-62(45-79(76)126-3)89(122)113-43-6-44-113)86(61-9-27-70(99)28-10-61)88(121)102-73-33-13-58(14-34-73)66-21-42-84-109-95(112-118(84)49-66)106-78-39-19-64(47-81(78)129-5-2)91(124)115-53-96(54-115)55-127-56-96/h7-42,45-50,75,85-86,119H,4-6,43-44,51-56H2,1-3H3,(H,101,120)(H,102,121)(H,103,125)(H,104,110)(H,105,111)(H,106,112)
• InChIKey: HVJNESCUAQGYSC-UHFFFAOYSA-N
• XLogP: 15.13
• TPSA: 332.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 28
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1733.84
LogP ≤ 5	15.13
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[2-[4-(azetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-1-N-[4-[2-[2-ethoxy-4-(3-hydroxyazetidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-3-N-[4-[2-[2-ethoxy-4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-1,2,3-tris(4-fluorophenyl)propane-1,2,3-tricarboxamide?

The IUPAC name of 2-N-[4-[2-[4-(azetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-1-N-[4-[2-[2-ethoxy-4-(3-hydroxyazetidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-3-N-[4-[2-[2-ethoxy-4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-1,2,3-tris(4-fluorophenyl)propane-1,2,3-tricarboxamide (CID 123223224) is 2-N-[4-[2-[4-(azetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-1-N-[4-[2-[2-ethoxy-4-(3-hydroxyazetidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-3-N-[4-[2-[2-ethoxy-4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-1,2,3-tris(4-fluorophenyl)propane-1,2,3-tricarboxamide.

What is the SMILES notation for 2-N-[4-[2-[4-(azetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-1-N-[4-[2-[2-ethoxy-4-(3-hydroxyazetidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-3-N-[4-[2-[2-ethoxy-4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-1,2,3-tris(4-fluorophenyl)propane-1,2,3-tricarboxamide?

The canonical SMILES for 2-N-[4-[2-[4-(azetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-1-N-[4-[2-[2-ethoxy-4-(3-hydroxyazetidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-3-N-[4-[2-[2-ethoxy-4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-1,2,3-tris(4-fluorophenyl)propane-1,2,3-tricarboxamide is CCOc1cc(C(=O)N2CC(O)C2)ccc1Nc1nc2ccc(-c3ccc(NC(=O)C(c4ccc(F)cc4)C(C(=O)Nc4ccc(-c5ccc6nc(Nc7ccc(C(=O)N8CCC8)cc7OC)nn6c5)cc4)(c4ccc(F)cc4)C(C(=O)Nc4ccc(-c5ccc6nc(Nc7ccc(C(=O)N8CC9(COC9)C8)cc7OCC)nn6c5)cc4)c4ccc(F)cc4)cc3)cn2n1.

What is the InChIKey of 2-N-[4-[2-[4-(azetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-1-N-[4-[2-[2-ethoxy-4-(3-hydroxyazetidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-3-N-[4-[2-[2-ethoxy-4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-1,2,3-tris(4-fluorophenyl)propane-1,2,3-tricarboxamide?

The InChIKey is HVJNESCUAQGYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C97H83F3N18O11/c1-4-128-80-46-63(90(123)114-51-75(119)52-114)18-38-77(80)105-94-108-83-41-20-65(48-117(83)111-94)57-11-31-72(32-12-57)101-87(120)85(60-7-25-69(98)26-8-60)97(68-23-29-71(100)30-24-68,92(125)103-74-35-15-59(16-36-74)67-22-40-82-107-93(110-116(82)50-67)104-76-37-17-62(45-79(76)126-3)89(122)113-43-6-44-113)86(61-9-27-70(99)28-10-61)88(121)102-73-33-13-58(14-34-73)66-21-42-84-109-95(112-118(84)49-66)106-78-39-19-64(47-81(78)129-5-2)91(124)115-53-96(54-115)55-127-56-96/h7-42,45-50,75,85-86,119H,4-6,43-44,51-56H2,1-3H3,(H,101,120)(H,102,121)(H,103,125)(H,104,110)(H,105,111)(H,106,112).

What are the key properties of 2-N-[4-[2-[4-(azetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-1-N-[4-[2-[2-ethoxy-4-(3-hydroxyazetidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-3-N-[4-[2-[2-ethoxy-4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-1,2,3-tris(4-fluorophenyl)propane-1,2,3-tricarboxamide?

2-N-[4-[2-[4-(azetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-1-N-[4-[2-[2-ethoxy-4-(3-hydroxyazetidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-3-N-[4-[2-[2-ethoxy-4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-1,2,3-tris(4-fluorophenyl)propane-1,2,3-tricarboxamide has a molecular weight of 1733.84 g/mol, XLogP of 15.13, 28 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[4-[2-[4-(azetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-1-N-[4-[2-[2-ethoxy-4-(3-hydroxyazetidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-3-N-[4-[2-[2-ethoxy-4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-1,2,3-tris(4-fluorophenyl)propane-1,2,3-tricarboxamide is sourced from PubChem (CID 123223224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).