1-N-[4-[2-[2-(2,2-difluoroethoxy)-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-N-[4-[2-[2-(2-fluoroethoxy)-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)-3-N-[4-[2-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propane-1,2,3-tricarboxamide

C99H81F9N18O11 — CID 123205094

About 1-N-[4-[2-[2-(2,2-difluoroethoxy)-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-N-[4-[2-[2-(2-fluoroethoxy)-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)-3-N-[4-[2-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propane-1,2,3-tricarboxamide

1-N-[4-[2-[2-(2,2-difluoroethoxy)-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-N-[4-[2-[2-(2-fluoroethoxy)-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)-3-N-[4-[2-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propane-1,2,3-tricarboxamide (PubChem CID 123205094) has the molecular formula C99H81F9N18O11 and a molecular weight of 1869.83 g/mol. Its IUPAC name is 1-N-[4-[2-[2-(2,2-difluoroethoxy)-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-N-[4-[2-[2-(2-fluoroethoxy)-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)-3-N-[4-[2-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propane-1,2,3-tricarboxamide.

Molecular Properties

• Compound Name: 1-N-[4-[2-[2-(2,2-difluoroethoxy)-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-N-[4-[2-[2-(2-fluoroethoxy)-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)-3-N-[4-[2-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propane-1,2,3-tricarboxamide
• PubChem CID: 123205094
• Molecular Formula: C99H81F9N18O11
• Molecular Weight: 1869.83 g/mol
• Exact Mass: 1868.62
• IUPAC Name: 1-N-[4-[2-[2-(2,2-difluoroethoxy)-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-N-[4-[2-[2-(2-fluoroethoxy)-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)-3-N-[4-[2-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propane-1,2,3-tricarboxamide
• SMILES: O=C(Nc1ccc(-c2ccc3nc(Nc4ccc(C(=O)N5CCOCC5)cc4OCC(F)F)nn3c2)cc1)C(c1ccc(F)cc1)C(C(=O)Nc1ccc(-c2ccc3nc(Nc4ccc(C(=O)N5CC6(COC6)C5)cc4OCCF)nn3c2)cc1)(c1ccc(F)cc1)C(C(=O)Nc1ccc(-c2ccc3nc(Nc4ccc(C(=O)N5CCOCC5)cc4C(F)(F)F)nn3c2)cc1)c1ccc(F)cc1
• InChI: InChI=1S/C99H81F9N18O11/c100-37-42-136-80-48-65(92(131)123-54-97(55-123)56-135-57-97)13-32-78(80)113-95-116-84-36-16-68(52-125(84)119-95)60-9-29-75(30-10-60)111-93(132)98(69-17-23-72(103)24-18-69,86(61-1-19-70(101)20-2-61)88(127)109-73-25-5-58(6-26-73)66-14-34-83-115-94(118-124(83)50-66)112-77-31-11-63(47-76(77)99(106,107)108)90(129)121-38-43-133-44-39-121)87(62-3-21-71(102)22-4-62)89(128)110-74-27-7-59(8-28-74)67-15-35-85-117-96(120-126(85)51-67)114-79-33-12-64(49-81(79)137-53-82(104)105)91(130)122-40-45-134-46-41-122/h1-36,47-52,82,86-87H,37-46,53-57H2,(H,109,127)(H,110,128)(H,111,132)(H,112,118)(H,113,119)(H,114,120)
• InChIKey: CHAOUMJYSHSPLV-UHFFFAOYSA-N
• XLogP: 16.61
• TPSA: 321.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 29
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1869.83
LogP ≤ 5	16.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-[2-[2-(2,2-difluoroethoxy)-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-N-[4-[2-[2-(2-fluoroethoxy)-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)-3-N-[4-[2-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propane-1,2,3-tricarboxamide?

The IUPAC name of 1-N-[4-[2-[2-(2,2-difluoroethoxy)-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-N-[4-[2-[2-(2-fluoroethoxy)-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)-3-N-[4-[2-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propane-1,2,3-tricarboxamide (CID 123205094) is 1-N-[4-[2-[2-(2,2-difluoroethoxy)-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-N-[4-[2-[2-(2-fluoroethoxy)-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)-3-N-[4-[2-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propane-1,2,3-tricarboxamide.

What is the SMILES notation for 1-N-[4-[2-[2-(2,2-difluoroethoxy)-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-N-[4-[2-[2-(2-fluoroethoxy)-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)-3-N-[4-[2-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propane-1,2,3-tricarboxamide?

The canonical SMILES for 1-N-[4-[2-[2-(2,2-difluoroethoxy)-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-N-[4-[2-[2-(2-fluoroethoxy)-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)-3-N-[4-[2-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propane-1,2,3-tricarboxamide is O=C(Nc1ccc(-c2ccc3nc(Nc4ccc(C(=O)N5CCOCC5)cc4OCC(F)F)nn3c2)cc1)C(c1ccc(F)cc1)C(C(=O)Nc1ccc(-c2ccc3nc(Nc4ccc(C(=O)N5CC6(COC6)C5)cc4OCCF)nn3c2)cc1)(c1ccc(F)cc1)C(C(=O)Nc1ccc(-c2ccc3nc(Nc4ccc(C(=O)N5CCOCC5)cc4C(F)(F)F)nn3c2)cc1)c1ccc(F)cc1.

What is the InChIKey of 1-N-[4-[2-[2-(2,2-difluoroethoxy)-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-N-[4-[2-[2-(2-fluoroethoxy)-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)-3-N-[4-[2-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propane-1,2,3-tricarboxamide?

The InChIKey is CHAOUMJYSHSPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C99H81F9N18O11/c100-37-42-136-80-48-65(92(131)123-54-97(55-123)56-135-57-97)13-32-78(80)113-95-116-84-36-16-68(52-125(84)119-95)60-9-29-75(30-10-60)111-93(132)98(69-17-23-72(103)24-18-69,86(61-1-19-70(101)20-2-61)88(127)109-73-25-5-58(6-26-73)66-14-34-83-115-94(118-124(83)50-66)112-77-31-11-63(47-76(77)99(106,107)108)90(129)121-38-43-133-44-39-121)87(62-3-21-71(102)22-4-62)89(128)110-74-27-7-59(8-28-74)67-15-35-85-117-96(120-126(85)51-67)114-79-33-12-64(49-81(79)137-53-82(104)105)91(130)122-40-45-134-46-41-122/h1-36,47-52,82,86-87H,37-46,53-57H2,(H,109,127)(H,110,128)(H,111,132)(H,112,118)(H,113,119)(H,114,120).

What are the key properties of 1-N-[4-[2-[2-(2,2-difluoroethoxy)-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-N-[4-[2-[2-(2-fluoroethoxy)-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)-3-N-[4-[2-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propane-1,2,3-tricarboxamide?

1-N-[4-[2-[2-(2,2-difluoroethoxy)-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-N-[4-[2-[2-(2-fluoroethoxy)-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)-3-N-[4-[2-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propane-1,2,3-tricarboxamide has a molecular weight of 1869.83 g/mol, XLogP of 16.61, 29 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[4-[2-[2-(2,2-difluoroethoxy)-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-N-[4-[2-[2-(2-fluoroethoxy)-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)-3-N-[4-[2-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propane-1,2,3-tricarboxamide is sourced from PubChem (CID 123205094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).