1-[2-fluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-1-[2-fluoro-4-[[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-[(5-propan-2-yl-3-pyridinyl)carbamoyl]anilino]-3-(5-propan-2-yl-3-pyridinyl)urea

C54H55F2N13O6 — CID 87164313

About 1-[2-fluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-1-[2-fluoro-4-[[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-[(5-propan-2-yl-3-pyridinyl)carbamoyl]anilino]-3-(5-propan-2-yl-3-pyridinyl)urea

1-[2-fluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-1-[2-fluoro-4-[[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-[(5-propan-2-yl-3-pyridinyl)carbamoyl]anilino]-3-(5-propan-2-yl-3-pyridinyl)urea (PubChem CID 87164313) has the molecular formula C54H55F2N13O6 and a molecular weight of 1020.11 g/mol. Its IUPAC name is 1-[2-fluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-1-[2-fluoro-4-[[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-[(5-propan-2-yl-3-pyridinyl)carbamoyl]anilino]-3-(5-propan-2-yl-3-pyridinyl)urea.

Molecular Properties

• Compound Name: 1-[2-fluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-1-[2-fluoro-4-[[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-[(5-propan-2-yl-3-pyridinyl)carbamoyl]anilino]-3-(5-propan-2-yl-3-pyridinyl)urea
• PubChem CID: 87164313
• Molecular Formula: C54H55F2N13O6
• Molecular Weight: 1020.11 g/mol
• Exact Mass: 1019.44
• IUPAC Name: 1-[2-fluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-1-[2-fluoro-4-[[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-[(5-propan-2-yl-3-pyridinyl)carbamoyl]anilino]-3-(5-propan-2-yl-3-pyridinyl)urea
• SMILES: CC(C)c1cncc(NC(=O)N(c2ccc(Oc3ccnc(-c4cnn(CCO)c4)c3)cc2F)N(C(=O)Nc2cncc(C(C)C)c2)c2ccc(Oc3ccnc(-c4cnn(CCN5CCOCC5)c4)c3)cc2F)c1
• InChI: InChI=1S/C54H55F2N13O6/c1-35(2)37-21-41(31-57-27-37)63-53(71)68(51-7-5-43(23-47(51)55)74-45-9-11-59-49(25-45)39-29-61-66(33-39)14-13-65-16-19-73-20-17-65)69(54(72)64-42-22-38(36(3)4)28-58-32-42)52-8-6-44(24-48(52)56)75-46-10-12-60-50(26-46)40-30-62-67(34-40)15-18-70/h5-12,21-36,70H,13-20H2,1-4H3,(H,63,71)(H,64,72)
• InChIKey: ZOVSALYWIMYYKA-UHFFFAOYSA-N
• XLogP: 10.12
• TPSA: 203.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1020.11
LogP ≤ 5	10.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-1-[2-fluoro-4-[[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-[(5-propan-2-yl-3-pyridinyl)carbamoyl]anilino]-3-(5-propan-2-yl-3-pyridinyl)urea?

The IUPAC name of 1-[2-fluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-1-[2-fluoro-4-[[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-[(5-propan-2-yl-3-pyridinyl)carbamoyl]anilino]-3-(5-propan-2-yl-3-pyridinyl)urea (CID 87164313) is 1-[2-fluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-1-[2-fluoro-4-[[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-[(5-propan-2-yl-3-pyridinyl)carbamoyl]anilino]-3-(5-propan-2-yl-3-pyridinyl)urea.

What is the SMILES notation for 1-[2-fluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-1-[2-fluoro-4-[[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-[(5-propan-2-yl-3-pyridinyl)carbamoyl]anilino]-3-(5-propan-2-yl-3-pyridinyl)urea?

The canonical SMILES for 1-[2-fluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-1-[2-fluoro-4-[[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-[(5-propan-2-yl-3-pyridinyl)carbamoyl]anilino]-3-(5-propan-2-yl-3-pyridinyl)urea is CC(C)c1cncc(NC(=O)N(c2ccc(Oc3ccnc(-c4cnn(CCO)c4)c3)cc2F)N(C(=O)Nc2cncc(C(C)C)c2)c2ccc(Oc3ccnc(-c4cnn(CCN5CCOCC5)c4)c3)cc2F)c1.

What is the InChIKey of 1-[2-fluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-1-[2-fluoro-4-[[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-[(5-propan-2-yl-3-pyridinyl)carbamoyl]anilino]-3-(5-propan-2-yl-3-pyridinyl)urea?

The InChIKey is ZOVSALYWIMYYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H55F2N13O6/c1-35(2)37-21-41(31-57-27-37)63-53(71)68(51-7-5-43(23-47(51)55)74-45-9-11-59-49(25-45)39-29-61-66(33-39)14-13-65-16-19-73-20-17-65)69(54(72)64-42-22-38(36(3)4)28-58-32-42)52-8-6-44(24-48(52)56)75-46-10-12-60-50(26-46)40-30-62-67(34-40)15-18-70/h5-12,21-36,70H,13-20H2,1-4H3,(H,63,71)(H,64,72).

What are the key properties of 1-[2-fluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-1-[2-fluoro-4-[[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-[(5-propan-2-yl-3-pyridinyl)carbamoyl]anilino]-3-(5-propan-2-yl-3-pyridinyl)urea?

1-[2-fluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-1-[2-fluoro-4-[[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-[(5-propan-2-yl-3-pyridinyl)carbamoyl]anilino]-3-(5-propan-2-yl-3-pyridinyl)urea has a molecular weight of 1020.11 g/mol, XLogP of 10.12, 17 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-fluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-1-[2-fluoro-4-[[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-[(5-propan-2-yl-3-pyridinyl)carbamoyl]anilino]-3-(5-propan-2-yl-3-pyridinyl)urea is sourced from PubChem (CID 87164313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).