N-[4-[[2-(dimethylcarbamoylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide;N-[3-fluoro-4-[[2-(methylcarbamoylamino)-4-pyridinyl]oxy]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide

C52H52F2N12O8 — CID 144565412

About N-[4-[[2-(dimethylcarbamoylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide;N-[3-fluoro-4-[[2-(methylcarbamoylamino)-4-pyridinyl]oxy]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide

N-[4-[[2-(dimethylcarbamoylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide;N-[3-fluoro-4-[[2-(methylcarbamoylamino)-4-pyridinyl]oxy]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide (PubChem CID 144565412) has the molecular formula C52H52F2N12O8 and a molecular weight of 1011.06 g/mol. Its IUPAC name is N-[4-[[2-(dimethylcarbamoylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide;N-[3-fluoro-4-[[2-(methylcarbamoylamino)-4-pyridinyl]oxy]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[2-(dimethylcarbamoylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide;N-[3-fluoro-4-[[2-(methylcarbamoylamino)-4-pyridinyl]oxy]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
• PubChem CID: 144565412
• Molecular Formula: C52H52F2N12O8
• Molecular Weight: 1011.06 g/mol
• Exact Mass: 1010.40
• IUPAC Name: N-[4-[[2-(dimethylcarbamoylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide;N-[3-fluoro-4-[[2-(methylcarbamoylamino)-4-pyridinyl]oxy]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
• SMILES: C=C/C=C\C(=C/C)n1c(=O)c(C(=O)Nc2ccc(Oc3ccnc(NC(=O)N(C)C)c3)c(F)c2)c(C)n1C.CNC(=O)Nc1cc(Oc2ccc(NC(=O)c3c(C)n(C)n(-c4ccccc4)c3=O)cc2F)ccn1
• InChI: InChI=1S/C27H29FN6O4.C25H23FN6O4/c1-7-9-10-19(8-2)34-26(36)24(17(3)33(34)6)25(35)30-18-11-12-22(21(28)15-18)38-20-13-14-29-23(16-20)31-27(37)32(4)5;1-15-22(24(34)32(31(15)3)17-7-5-4-6-8-17)23(33)29-16-9-10-20(19(26)13-16)36-18-11-12-28-21(14-18)30-25(35)27-2/h7-16H,1H2,2-6H3,(H,30,35)(H,29,31,37);4-14H,1-3H3,(H,29,33)(H2,27,28,30,35)/b10-9-,19-8+
• InChIKey: MQUDGGYULBDDKP-DNDTXLGKSA-N
• XLogP: 8.58
• TPSA: 229.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1011.06
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(dimethylcarbamoylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide;N-[3-fluoro-4-[[2-(methylcarbamoylamino)-4-pyridinyl]oxy]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide?

The IUPAC name of N-[4-[[2-(dimethylcarbamoylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide;N-[3-fluoro-4-[[2-(methylcarbamoylamino)-4-pyridinyl]oxy]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide (CID 144565412) is N-[4-[[2-(dimethylcarbamoylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide;N-[3-fluoro-4-[[2-(methylcarbamoylamino)-4-pyridinyl]oxy]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide.

What is the SMILES notation for N-[4-[[2-(dimethylcarbamoylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide;N-[3-fluoro-4-[[2-(methylcarbamoylamino)-4-pyridinyl]oxy]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide?

The canonical SMILES for N-[4-[[2-(dimethylcarbamoylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide;N-[3-fluoro-4-[[2-(methylcarbamoylamino)-4-pyridinyl]oxy]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide is C=C/C=C\C(=C/C)n1c(=O)c(C(=O)Nc2ccc(Oc3ccnc(NC(=O)N(C)C)c3)c(F)c2)c(C)n1C.CNC(=O)Nc1cc(Oc2ccc(NC(=O)c3c(C)n(C)n(-c4ccccc4)c3=O)cc2F)ccn1.

What is the InChIKey of N-[4-[[2-(dimethylcarbamoylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide;N-[3-fluoro-4-[[2-(methylcarbamoylamino)-4-pyridinyl]oxy]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide?

The InChIKey is MQUDGGYULBDDKP-DNDTXLGKSA-N. The full InChI is InChI=1S/C27H29FN6O4.C25H23FN6O4/c1-7-9-10-19(8-2)34-26(36)24(17(3)33(34)6)25(35)30-18-11-12-22(21(28)15-18)38-20-13-14-29-23(16-20)31-27(37)32(4)5;1-15-22(24(34)32(31(15)3)17-7-5-4-6-8-17)23(33)29-16-9-10-20(19(26)13-16)36-18-11-12-28-21(14-18)30-25(35)27-2/h7-16H,1H2,2-6H3,(H,30,35)(H,29,31,37);4-14H,1-3H3,(H,29,33)(H2,27,28,30,35)/b10-9-,19-8+;.

What are the key properties of N-[4-[[2-(dimethylcarbamoylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide;N-[3-fluoro-4-[[2-(methylcarbamoylamino)-4-pyridinyl]oxy]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide?

N-[4-[[2-(dimethylcarbamoylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide;N-[3-fluoro-4-[[2-(methylcarbamoylamino)-4-pyridinyl]oxy]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide has a molecular weight of 1011.06 g/mol, XLogP of 8.58, 14 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-(dimethylcarbamoylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide;N-[3-fluoro-4-[[2-(methylcarbamoylamino)-4-pyridinyl]oxy]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 144565412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).