5-[4-[4-[[1-[3-(difluoromethyl)-4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide

C40H50F3N13O4 — CID 166452891

About 5-[4-[4-[[1-[3-(difluoromethyl)-4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide

5-[4-[4-[[1-[3-(difluoromethyl)-4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide (PubChem CID 166452891) has the molecular formula C40H50F3N13O4 and a molecular weight of 833.92 g/mol. Its IUPAC name is 5-[4-[4-[[1-[3-(difluoromethyl)-4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide.

Molecular Properties

• Compound Name: 5-[4-[4-[[1-[3-(difluoromethyl)-4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide
• PubChem CID: 166452891
• Molecular Formula: C40H50F3N13O4
• Molecular Weight: 833.92 g/mol
• Exact Mass: 833.41
• IUPAC Name: 5-[4-[4-[[1-[3-(difluoromethyl)-4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide
• SMILES: CN1CCN([C@@H]2CCCN(c3nnc(C(N)=O)c(Nc4ccc(N5CCN(CC6CCN(c7ccc(N8CCC(=O)NC8=O)c(C(F)F)c7)CC6)CC5)c(F)c4)n3)C2)C1=O
• InChI: InChI=1S/C40H50F3N13O4/c1-50-15-20-55(40(50)60)28-3-2-11-54(24-28)38-47-37(34(36(44)58)48-49-38)45-26-4-6-32(30(41)21-26)53-18-16-51(17-19-53)23-25-8-12-52(13-9-25)27-5-7-31(29(22-27)35(42)43)56-14-10-33(57)46-39(56)59/h4-7,21-22,25,28,35H,2-3,8-20,23-24H2,1H3,(H2,44,58)(H,45,47,49)(H,46,57,59)/t28-/m1/s1
• InChIKey: VDJFGNYSEQRHNC-MUUNZHRXSA-N
• XLogP: 3.61
• TPSA: 179.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.92
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[[1-[3-(difluoromethyl)-4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide?

The IUPAC name of 5-[4-[4-[[1-[3-(difluoromethyl)-4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide (CID 166452891) is 5-[4-[4-[[1-[3-(difluoromethyl)-4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide.

What is the SMILES notation for 5-[4-[4-[[1-[3-(difluoromethyl)-4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide?

The canonical SMILES for 5-[4-[4-[[1-[3-(difluoromethyl)-4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide is CN1CCN([C@@H]2CCCN(c3nnc(C(N)=O)c(Nc4ccc(N5CCN(CC6CCN(c7ccc(N8CCC(=O)NC8=O)c(C(F)F)c7)CC6)CC5)c(F)c4)n3)C2)C1=O.

What is the InChIKey of 5-[4-[4-[[1-[3-(difluoromethyl)-4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide?

The InChIKey is VDJFGNYSEQRHNC-MUUNZHRXSA-N. The full InChI is InChI=1S/C40H50F3N13O4/c1-50-15-20-55(40(50)60)28-3-2-11-54(24-28)38-47-37(34(36(44)58)48-49-38)45-26-4-6-32(30(41)21-26)53-18-16-51(17-19-53)23-25-8-12-52(13-9-25)27-5-7-31(29(22-27)35(42)43)56-14-10-33(57)46-39(56)59/h4-7,21-22,25,28,35H,2-3,8-20,23-24H2,1H3,(H2,44,58)(H,45,47,49)(H,46,57,59)/t28-/m1/s1.

What are the key properties of 5-[4-[4-[[1-[3-(difluoromethyl)-4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide?

5-[4-[4-[[1-[3-(difluoromethyl)-4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide has a molecular weight of 833.92 g/mol, XLogP of 3.61, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[[1-[3-(difluoromethyl)-4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 166452891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).