N-[3-fluoro-4-[[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide

C31H24F6N6O4 — CID 169490076

About N-[3-fluoro-4-[[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide

N-[3-fluoro-4-[[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide (PubChem CID 169490076) has the molecular formula C31H24F6N6O4 and a molecular weight of 658.56 g/mol. Its IUPAC name is N-[3-fluoro-4-[[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide
• PubChem CID: 169490076
• Molecular Formula: C31H24F6N6O4
• Molecular Weight: 658.56 g/mol
• Exact Mass: 658.18
• IUPAC Name: N-[3-fluoro-4-[[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide
• SMILES: CC(C)N1CC(C(=O)Nc2ccc(Oc3ccnc(Nc4ncc(C(F)(F)F)cc4F)c3)c(F)c2)C(=O)N(c2ccc(F)cc2)C1=O
• InChI: InChI=1S/C31H24F6N6O4/c1-16(2)42-15-22(29(45)43(30(42)46)20-6-3-18(32)4-7-20)28(44)40-19-5-8-25(23(33)12-19)47-21-9-10-38-26(13-21)41-27-24(34)11-17(14-39-27)31(35,36)37/h3-14,16,22H,15H2,1-2H3,(H,40,44)(H,38,39,41)
• InChIKey: GSUBQFKHOMUEJO-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 116.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.56
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide?

The IUPAC name of N-[3-fluoro-4-[[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide (CID 169490076) is N-[3-fluoro-4-[[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide.

What is the SMILES notation for N-[3-fluoro-4-[[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide?

The canonical SMILES for N-[3-fluoro-4-[[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide is CC(C)N1CC(C(=O)Nc2ccc(Oc3ccnc(Nc4ncc(C(F)(F)F)cc4F)c3)c(F)c2)C(=O)N(c2ccc(F)cc2)C1=O.

What is the InChIKey of N-[3-fluoro-4-[[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide?

The InChIKey is GSUBQFKHOMUEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F6N6O4/c1-16(2)42-15-22(29(45)43(30(42)46)20-6-3-18(32)4-7-20)28(44)40-19-5-8-25(23(33)12-19)47-21-9-10-38-26(13-21)41-27-24(34)11-17(14-39-27)31(35,36)37/h3-14,16,22H,15H2,1-2H3,(H,40,44)(H,38,39,41).

What are the key properties of N-[3-fluoro-4-[[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide?

N-[3-fluoro-4-[[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide has a molecular weight of 658.56 g/mol, XLogP of 6.88, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-[[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 169490076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).