2-[[4-[3-[[7-[[5-[[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]-1,3,4-oxadiazol-2-yl]methyl]-1H-indazol-5-yl]amino]-1H-1,2,4-triazol-5-yl]phenyl]methylamino]-N-propan-2-ylacetamide

C40H40N16O3 — CID 139365886

About 2-[[4-[3-[[7-[[5-[[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]-1,3,4-oxadiazol-2-yl]methyl]-1H-indazol-5-yl]amino]-1H-1,2,4-triazol-5-yl]phenyl]methylamino]-N-propan-2-ylacetamide

2-[[4-[3-[[7-[[5-[[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]-1,3,4-oxadiazol-2-yl]methyl]-1H-indazol-5-yl]amino]-1H-1,2,4-triazol-5-yl]phenyl]methylamino]-N-propan-2-ylacetamide (PubChem CID 139365886) has the molecular formula C40H40N16O3 and a molecular weight of 792.87 g/mol. Its IUPAC name is 2-[[4-[3-[[7-[[5-[[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]-1,3,4-oxadiazol-2-yl]methyl]-1H-indazol-5-yl]amino]-1H-1,2,4-triazol-5-yl]phenyl]methylamino]-N-propan-2-ylacetamide.

Molecular Properties

• Compound Name: 2-[[4-[3-[[7-[[5-[[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]-1,3,4-oxadiazol-2-yl]methyl]-1H-indazol-5-yl]amino]-1H-1,2,4-triazol-5-yl]phenyl]methylamino]-N-propan-2-ylacetamide
• PubChem CID: 139365886
• Molecular Formula: C40H40N16O3
• Molecular Weight: 792.87 g/mol
• Exact Mass: 792.35
• IUPAC Name: 2-[[4-[3-[[7-[[5-[[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]-1,3,4-oxadiazol-2-yl]methyl]-1H-indazol-5-yl]amino]-1H-1,2,4-triazol-5-yl]phenyl]methylamino]-N-propan-2-ylacetamide
• SMILES: CC(C)NC(=O)CNCc1ccc(-c2nc(Nc3cc(Cc4nnc(COC5=CC=C(c6nc(Nc7ccc8[nH]ncc8c7)n[nH]6)CC5)o4)c4[nH]ncc4c3)n[nH]2)cc1
• InChI: InChI=1S/C40H40N16O3/c1-22(2)44-33(57)20-41-17-23-3-5-24(6-4-23)37-48-40(56-53-37)46-30-13-26(36-28(15-30)19-43-52-36)16-34-50-51-35(59-34)21-58-31-10-7-25(8-11-31)38-47-39(55-54-38)45-29-9-12-32-27(14-29)18-42-49-32/h3-7,9-10,12-15,18-19,22,41H,8,11,16-17,20-21H2,1-2H3,(H,42,49)(H,43,52)(H,44,57)(H2,45,47,54,55)(H2,46,48,53,56)
• InChIKey: YYAOUZQUEAXBNA-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 253.84 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	792.87
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[[7-[[5-[[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]-1,3,4-oxadiazol-2-yl]methyl]-1H-indazol-5-yl]amino]-1H-1,2,4-triazol-5-yl]phenyl]methylamino]-N-propan-2-ylacetamide?

The IUPAC name of 2-[[4-[3-[[7-[[5-[[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]-1,3,4-oxadiazol-2-yl]methyl]-1H-indazol-5-yl]amino]-1H-1,2,4-triazol-5-yl]phenyl]methylamino]-N-propan-2-ylacetamide (CID 139365886) is 2-[[4-[3-[[7-[[5-[[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]-1,3,4-oxadiazol-2-yl]methyl]-1H-indazol-5-yl]amino]-1H-1,2,4-triazol-5-yl]phenyl]methylamino]-N-propan-2-ylacetamide.

What is the SMILES notation for 2-[[4-[3-[[7-[[5-[[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]-1,3,4-oxadiazol-2-yl]methyl]-1H-indazol-5-yl]amino]-1H-1,2,4-triazol-5-yl]phenyl]methylamino]-N-propan-2-ylacetamide?

The canonical SMILES for 2-[[4-[3-[[7-[[5-[[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]-1,3,4-oxadiazol-2-yl]methyl]-1H-indazol-5-yl]amino]-1H-1,2,4-triazol-5-yl]phenyl]methylamino]-N-propan-2-ylacetamide is CC(C)NC(=O)CNCc1ccc(-c2nc(Nc3cc(Cc4nnc(COC5=CC=C(c6nc(Nc7ccc8[nH]ncc8c7)n[nH]6)CC5)o4)c4[nH]ncc4c3)n[nH]2)cc1.

What is the InChIKey of 2-[[4-[3-[[7-[[5-[[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]-1,3,4-oxadiazol-2-yl]methyl]-1H-indazol-5-yl]amino]-1H-1,2,4-triazol-5-yl]phenyl]methylamino]-N-propan-2-ylacetamide?

The InChIKey is YYAOUZQUEAXBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40N16O3/c1-22(2)44-33(57)20-41-17-23-3-5-24(6-4-23)37-48-40(56-53-37)46-30-13-26(36-28(15-30)19-43-52-36)16-34-50-51-35(59-34)21-58-31-10-7-25(8-11-31)38-47-39(55-54-38)45-29-9-12-32-27(14-29)18-42-49-32/h3-7,9-10,12-15,18-19,22,41H,8,11,16-17,20-21H2,1-2H3,(H,42,49)(H,43,52)(H,44,57)(H2,45,47,54,55)(H2,46,48,53,56).

What are the key properties of 2-[[4-[3-[[7-[[5-[[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]-1,3,4-oxadiazol-2-yl]methyl]-1H-indazol-5-yl]amino]-1H-1,2,4-triazol-5-yl]phenyl]methylamino]-N-propan-2-ylacetamide?

2-[[4-[3-[[7-[[5-[[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]-1,3,4-oxadiazol-2-yl]methyl]-1H-indazol-5-yl]amino]-1H-1,2,4-triazol-5-yl]phenyl]methylamino]-N-propan-2-ylacetamide has a molecular weight of 792.87 g/mol, XLogP of 5.70, 16 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3-[[7-[[5-[[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]-1,3,4-oxadiazol-2-yl]methyl]-1H-indazol-5-yl]amino]-1H-1,2,4-triazol-5-yl]phenyl]methylamino]-N-propan-2-ylacetamide is sourced from PubChem (CID 139365886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).