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

C31H28F2N6O6S — CID 169490082

About N-[3-fluoro-4-[[2-[(5-methylsulfonyl-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-[(5-methylsulfonyl-2-pyridinyl)amino]-4-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide (PubChem CID 169490082) has the molecular formula C31H28F2N6O6S and a molecular weight of 650.66 g/mol. Its IUPAC name is N-[3-fluoro-4-[[2-[(5-methylsulfonyl-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-[(5-methylsulfonyl-2-pyridinyl)amino]-4-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide
• PubChem CID: 169490082
• Molecular Formula: C31H28F2N6O6S
• Molecular Weight: 650.66 g/mol
• Exact Mass: 650.18
• IUPAC Name: N-[3-fluoro-4-[[2-[(5-methylsulfonyl-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(Nc4ccc(S(C)(=O)=O)cn4)c3)c(F)c2)C(=O)N(c2ccc(F)cc2)C1=O
• InChI: InChI=1S/C31H28F2N6O6S/c1-18(2)38-17-24(30(41)39(31(38)42)21-7-4-19(32)5-8-21)29(40)36-20-6-10-26(25(33)14-20)45-22-12-13-34-28(15-22)37-27-11-9-23(16-35-27)46(3,43)44/h4-16,18,24H,17H2,1-3H3,(H,36,40)(H,34,35,37)
• InChIKey: BFQVMOOKKCREQX-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 150.90 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	650.66
LogP ≤ 5	5.13
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 N-[3-fluoro-4-[[2-[(5-methylsulfonyl-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-[(5-methylsulfonyl-2-pyridinyl)amino]-4-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide (CID 169490082) is N-[3-fluoro-4-[[2-[(5-methylsulfonyl-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-[(5-methylsulfonyl-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-[(5-methylsulfonyl-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(Nc4ccc(S(C)(=O)=O)cn4)c3)c(F)c2)C(=O)N(c2ccc(F)cc2)C1=O.

What is the InChIKey of N-[3-fluoro-4-[[2-[(5-methylsulfonyl-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 BFQVMOOKKCREQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F2N6O6S/c1-18(2)38-17-24(30(41)39(31(38)42)21-7-4-19(32)5-8-21)29(40)36-20-6-10-26(25(33)14-20)45-22-12-13-34-28(15-22)37-27-11-9-23(16-35-27)46(3,43)44/h4-16,18,24H,17H2,1-3H3,(H,36,40)(H,34,35,37).

What are the key properties of N-[3-fluoro-4-[[2-[(5-methylsulfonyl-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-[(5-methylsulfonyl-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 650.66 g/mol, XLogP of 5.13, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-[[2-[(5-methylsulfonyl-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 169490082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).