1-[2-fluoro-N-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]anilino]-1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-pyrrolidin-1-ylphenyl)urea

C52H42F5N13O4 — CID 87164378

About 1-[2-fluoro-N-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]anilino]-1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-pyrrolidin-1-ylphenyl)urea

1-[2-fluoro-N-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]anilino]-1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-pyrrolidin-1-ylphenyl)urea (PubChem CID 87164378) has the molecular formula C52H42F5N13O4 and a molecular weight of 1007.98 g/mol. Its IUPAC name is 1-[2-fluoro-N-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]anilino]-1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-pyrrolidin-1-ylphenyl)urea.

Molecular Properties

• Compound Name: 1-[2-fluoro-N-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]anilino]-1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-pyrrolidin-1-ylphenyl)urea
• PubChem CID: 87164378
• Molecular Formula: C52H42F5N13O4
• Molecular Weight: 1007.98 g/mol
• Exact Mass: 1007.34
• IUPAC Name: 1-[2-fluoro-N-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]anilino]-1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-pyrrolidin-1-ylphenyl)urea
• SMILES: Cc1cn(-c2cc(NC(=O)N(c3ccc(Oc4ccnc(-c5cn[nH]c5)c4)cc3F)N(C(=O)Nc3cccc(N4CCCC4)c3)c3ccc(Oc4ccnc(-c5cnn(C)c5)c4)cc3F)cc(C(F)(F)F)c2)cn1
• InChI: InChI=1S/C52H42F5N13O4/c1-32-29-68(31-60-32)39-19-35(52(55,56)57)18-37(21-39)65-51(72)70(49-11-9-40(22-45(49)54)73-42-12-14-58-46(24-42)33-26-61-62-27-33)69(50(71)64-36-6-5-7-38(20-36)67-16-3-4-17-67)48-10-8-41(23-44(48)53)74-43-13-15-59-47(25-43)34-28-63-66(2)30-34/h5-15,18-31H,3-4,16-17H2,1-2H3,(H,61,62)(H,64,71)(H,65,72)
• InChIKey: UDTJKQOIAAJRDO-UHFFFAOYSA-N
• XLogP: 11.94
• TPSA: 176.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1007.98
LogP ≤ 5	11.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-N-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]anilino]-1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-pyrrolidin-1-ylphenyl)urea?

The IUPAC name of 1-[2-fluoro-N-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]anilino]-1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-pyrrolidin-1-ylphenyl)urea (CID 87164378) is 1-[2-fluoro-N-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]anilino]-1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-pyrrolidin-1-ylphenyl)urea.

What is the SMILES notation for 1-[2-fluoro-N-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]anilino]-1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-pyrrolidin-1-ylphenyl)urea?

The canonical SMILES for 1-[2-fluoro-N-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]anilino]-1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-pyrrolidin-1-ylphenyl)urea is Cc1cn(-c2cc(NC(=O)N(c3ccc(Oc4ccnc(-c5cn[nH]c5)c4)cc3F)N(C(=O)Nc3cccc(N4CCCC4)c3)c3ccc(Oc4ccnc(-c5cnn(C)c5)c4)cc3F)cc(C(F)(F)F)c2)cn1.

What is the InChIKey of 1-[2-fluoro-N-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]anilino]-1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-pyrrolidin-1-ylphenyl)urea?

The InChIKey is UDTJKQOIAAJRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H42F5N13O4/c1-32-29-68(31-60-32)39-19-35(52(55,56)57)18-37(21-39)65-51(72)70(49-11-9-40(22-45(49)54)73-42-12-14-58-46(24-42)33-26-61-62-27-33)69(50(71)64-36-6-5-7-38(20-36)67-16-3-4-17-67)48-10-8-41(23-44(48)53)74-43-13-15-59-47(25-43)34-28-63-66(2)30-34/h5-15,18-31H,3-4,16-17H2,1-2H3,(H,61,62)(H,64,71)(H,65,72).

What are the key properties of 1-[2-fluoro-N-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]anilino]-1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-pyrrolidin-1-ylphenyl)urea?

1-[2-fluoro-N-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]anilino]-1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-pyrrolidin-1-ylphenyl)urea has a molecular weight of 1007.98 g/mol, XLogP of 11.94, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-fluoro-N-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]anilino]-1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-pyrrolidin-1-ylphenyl)urea is sourced from PubChem (CID 87164378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).