methyl 6-[[4-[2-fluoro-4-[[3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carbonyl]amino]phenoxy]-2-pyridinyl]amino]pyridine-3-carboxylate

C32H28F2N6O6 — CID 169490078

About methyl 6-[[4-[2-fluoro-4-[[3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carbonyl]amino]phenoxy]-2-pyridinyl]amino]pyridine-3-carboxylate

methyl 6-[[4-[2-fluoro-4-[[3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carbonyl]amino]phenoxy]-2-pyridinyl]amino]pyridine-3-carboxylate (PubChem CID 169490078) has the molecular formula C32H28F2N6O6 and a molecular weight of 630.61 g/mol. Its IUPAC name is methyl 6-[[4-[2-fluoro-4-[[3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carbonyl]amino]phenoxy]-2-pyridinyl]amino]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[[4-[2-fluoro-4-[[3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carbonyl]amino]phenoxy]-2-pyridinyl]amino]pyridine-3-carboxylate
• PubChem CID: 169490078
• Molecular Formula: C32H28F2N6O6
• Molecular Weight: 630.61 g/mol
• Exact Mass: 630.20
• IUPAC Name: methyl 6-[[4-[2-fluoro-4-[[3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carbonyl]amino]phenoxy]-2-pyridinyl]amino]pyridine-3-carboxylate
• SMILES: COC(=O)c1ccc(Nc2cc(Oc3ccc(NC(=O)C4CN(C(C)C)C(=O)N(c5ccc(F)cc5)C4=O)cc3F)ccn2)nc1
• InChI: InChI=1S/C32H28F2N6O6/c1-18(2)39-17-24(30(42)40(32(39)44)22-8-5-20(33)6-9-22)29(41)37-21-7-10-26(25(34)14-21)46-23-12-13-35-28(15-23)38-27-11-4-19(16-36-27)31(43)45-3/h4-16,18,24H,17H2,1-3H3,(H,37,41)(H,35,36,38)
• InChIKey: ZFSKVVYMPFNSCA-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 143.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.61
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[4-[2-fluoro-4-[[3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carbonyl]amino]phenoxy]-2-pyridinyl]amino]pyridine-3-carboxylate?

The IUPAC name of methyl 6-[[4-[2-fluoro-4-[[3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carbonyl]amino]phenoxy]-2-pyridinyl]amino]pyridine-3-carboxylate (CID 169490078) is methyl 6-[[4-[2-fluoro-4-[[3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carbonyl]amino]phenoxy]-2-pyridinyl]amino]pyridine-3-carboxylate.

What is the SMILES notation for methyl 6-[[4-[2-fluoro-4-[[3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carbonyl]amino]phenoxy]-2-pyridinyl]amino]pyridine-3-carboxylate?

The canonical SMILES for methyl 6-[[4-[2-fluoro-4-[[3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carbonyl]amino]phenoxy]-2-pyridinyl]amino]pyridine-3-carboxylate is COC(=O)c1ccc(Nc2cc(Oc3ccc(NC(=O)C4CN(C(C)C)C(=O)N(c5ccc(F)cc5)C4=O)cc3F)ccn2)nc1.

What is the InChIKey of methyl 6-[[4-[2-fluoro-4-[[3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carbonyl]amino]phenoxy]-2-pyridinyl]amino]pyridine-3-carboxylate?

The InChIKey is ZFSKVVYMPFNSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F2N6O6/c1-18(2)39-17-24(30(42)40(32(39)44)22-8-5-20(33)6-9-22)29(41)37-21-7-10-26(25(34)14-21)46-23-12-13-35-28(15-23)38-27-11-4-19(16-36-27)31(43)45-3/h4-16,18,24H,17H2,1-3H3,(H,37,41)(H,35,36,38).

What are the key properties of methyl 6-[[4-[2-fluoro-4-[[3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carbonyl]amino]phenoxy]-2-pyridinyl]amino]pyridine-3-carboxylate?

methyl 6-[[4-[2-fluoro-4-[[3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carbonyl]amino]phenoxy]-2-pyridinyl]amino]pyridine-3-carboxylate has a molecular weight of 630.61 g/mol, XLogP of 5.51, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[[4-[2-fluoro-4-[[3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carbonyl]amino]phenoxy]-2-pyridinyl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 169490078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).