2,3-bis(4-fluorophenyl)-N-[4-[2-[4-(3-hydroxyazetidine-1-carbonyl)-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-N'-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]butanediamide

C64H56F5N13O6 — CID 123380301

About 2,3-bis(4-fluorophenyl)-N-[4-[2-[4-(3-hydroxyazetidine-1-carbonyl)-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-N'-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]butanediamide

2,3-bis(4-fluorophenyl)-N-[4-[2-[4-(3-hydroxyazetidine-1-carbonyl)-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-N'-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]butanediamide (PubChem CID 123380301) has the molecular formula C64H56F5N13O6 and a molecular weight of 1198.23 g/mol. Its IUPAC name is 2,3-bis(4-fluorophenyl)-N-[4-[2-[4-(3-hydroxyazetidine-1-carbonyl)-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-N'-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]butanediamide.

Molecular Properties

• Compound Name: 2,3-bis(4-fluorophenyl)-N-[4-[2-[4-(3-hydroxyazetidine-1-carbonyl)-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-N'-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]butanediamide
• PubChem CID: 123380301
• Molecular Formula: C64H56F5N13O6
• Molecular Weight: 1198.23 g/mol
• Exact Mass: 1197.44
• IUPAC Name: 2,3-bis(4-fluorophenyl)-N-[4-[2-[4-(3-hydroxyazetidine-1-carbonyl)-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-N'-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]butanediamide
• SMILES: COc1cc(N2CCN(C)CC2)ccc1Nc1nc2ccc(-c3ccc(NC(=O)C(c4ccc(F)cc4)C(C(=O)Nc4ccc(-c5ccc6nc(Nc7ccc(C(=O)N8CC(O)C8)cc7OCC(F)(F)F)nn6c5)cc4)c4ccc(F)cc4)cc3)cn2n1
• InChI: InChI=1S/C64H56F5N13O6/c1-78-27-29-79(30-28-78)49-22-24-51(53(32-49)87-2)72-62-74-55-25-12-43(33-81(55)76-62)38-7-18-47(19-8-38)70-59(84)57(40-3-14-45(65)15-4-40)58(41-5-16-46(66)17-6-41)60(85)71-48-20-9-39(10-21-48)44-13-26-56-75-63(77-82(56)34-44)73-52-23-11-42(61(86)80-35-50(83)36-80)31-54(52)88-37-64(67,68)69/h3-26,31-34,50,57-58,83H,27-30,35-37H2,1-2H3,(H,70,84)(H,71,85)(H,72,76)(H,73,77)
• InChIKey: PHNZBHVQBMBQBT-UHFFFAOYSA-N
• XLogP: 10.53
• TPSA: 208.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1198.23
LogP ≤ 5	10.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(4-fluorophenyl)-N-[4-[2-[4-(3-hydroxyazetidine-1-carbonyl)-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-N'-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]butanediamide?

The IUPAC name of 2,3-bis(4-fluorophenyl)-N-[4-[2-[4-(3-hydroxyazetidine-1-carbonyl)-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-N'-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]butanediamide (CID 123380301) is 2,3-bis(4-fluorophenyl)-N-[4-[2-[4-(3-hydroxyazetidine-1-carbonyl)-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-N'-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]butanediamide.

What is the SMILES notation for 2,3-bis(4-fluorophenyl)-N-[4-[2-[4-(3-hydroxyazetidine-1-carbonyl)-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-N'-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]butanediamide?

The canonical SMILES for 2,3-bis(4-fluorophenyl)-N-[4-[2-[4-(3-hydroxyazetidine-1-carbonyl)-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-N'-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]butanediamide is COc1cc(N2CCN(C)CC2)ccc1Nc1nc2ccc(-c3ccc(NC(=O)C(c4ccc(F)cc4)C(C(=O)Nc4ccc(-c5ccc6nc(Nc7ccc(C(=O)N8CC(O)C8)cc7OCC(F)(F)F)nn6c5)cc4)c4ccc(F)cc4)cc3)cn2n1.

What is the InChIKey of 2,3-bis(4-fluorophenyl)-N-[4-[2-[4-(3-hydroxyazetidine-1-carbonyl)-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-N'-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]butanediamide?

The InChIKey is PHNZBHVQBMBQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H56F5N13O6/c1-78-27-29-79(30-28-78)49-22-24-51(53(32-49)87-2)72-62-74-55-25-12-43(33-81(55)76-62)38-7-18-47(19-8-38)70-59(84)57(40-3-14-45(65)15-4-40)58(41-5-16-46(66)17-6-41)60(85)71-48-20-9-39(10-21-48)44-13-26-56-75-63(77-82(56)34-44)73-52-23-11-42(61(86)80-35-50(83)36-80)31-54(52)88-37-64(67,68)69/h3-26,31-34,50,57-58,83H,27-30,35-37H2,1-2H3,(H,70,84)(H,71,85)(H,72,76)(H,73,77).

What are the key properties of 2,3-bis(4-fluorophenyl)-N-[4-[2-[4-(3-hydroxyazetidine-1-carbonyl)-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-N'-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]butanediamide?

2,3-bis(4-fluorophenyl)-N-[4-[2-[4-(3-hydroxyazetidine-1-carbonyl)-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-N'-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]butanediamide has a molecular weight of 1198.23 g/mol, XLogP of 10.53, 18 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-bis(4-fluorophenyl)-N-[4-[2-[4-(3-hydroxyazetidine-1-carbonyl)-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-N'-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]butanediamide is sourced from PubChem (CID 123380301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).