N-[[4-[6-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]butyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxamide

C42H44F3N11O4 — CID 166117279

About N-[[4-[6-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]butyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxamide

N-[[4-[6-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]butyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 166117279) has the molecular formula C42H44F3N11O4 and a molecular weight of 823.88 g/mol. Its IUPAC name is N-[[4-[6-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]butyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[6-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]butyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxamide
• PubChem CID: 166117279
• Molecular Formula: C42H44F3N11O4
• Molecular Weight: 823.88 g/mol
• Exact Mass: 823.35
• IUPAC Name: N-[[4-[6-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]butyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxamide
• SMILES: Cc1cc(-c2ncnn3cc(CCCCN4CCC(c5ccc6c(N7CCC(=O)NC7=O)nn(C)c6c5)CC4)cc23)ccc1CNC(=O)c1noc(C2(C(F)(F)F)CC2)n1
• InChI: InChI=1S/C42H44F3N11O4/c1-25-19-29(6-7-30(25)22-46-38(58)36-50-39(60-52-36)41(13-14-41)42(43,44)45)35-33-20-26(23-56(33)48-24-47-35)5-3-4-15-54-16-10-27(11-17-54)28-8-9-31-32(21-28)53(2)51-37(31)55-18-12-34(57)49-40(55)59/h6-9,19-21,23-24,27H,3-5,10-18,22H2,1-2H3,(H,46,58)(H,49,57,59)
• InChIKey: SDQJBAPIZZGCPD-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 168.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	823.88
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[6-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]butyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxamide?

The IUPAC name of N-[[4-[6-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]butyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxamide (CID 166117279) is N-[[4-[6-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]butyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxamide.

What is the SMILES notation for N-[[4-[6-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]butyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxamide?

The canonical SMILES for N-[[4-[6-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]butyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxamide is Cc1cc(-c2ncnn3cc(CCCCN4CCC(c5ccc6c(N7CCC(=O)NC7=O)nn(C)c6c5)CC4)cc23)ccc1CNC(=O)c1noc(C2(C(F)(F)F)CC2)n1.

What is the InChIKey of N-[[4-[6-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]butyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxamide?

The InChIKey is SDQJBAPIZZGCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44F3N11O4/c1-25-19-29(6-7-30(25)22-46-38(58)36-50-39(60-52-36)41(13-14-41)42(43,44)45)35-33-20-26(23-56(33)48-24-47-35)5-3-4-15-54-16-10-27(11-17-54)28-8-9-31-32(21-28)53(2)51-37(31)55-18-12-34(57)49-40(55)59/h6-9,19-21,23-24,27H,3-5,10-18,22H2,1-2H3,(H,46,58)(H,49,57,59).

What are the key properties of N-[[4-[6-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]butyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxamide?

N-[[4-[6-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]butyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 823.88 g/mol, XLogP of 6.15, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[6-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]butyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 166117279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).