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-(trifluoromethyl)-3-pyridinyl]carbamoyl]anilino]-3-[5-(trifluoromethyl)-3-pyridinyl]urea

C50H41F8N13O6 — CID 87164298

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-(trifluoromethyl)-3-pyridinyl]carbamoyl]anilino]-3-[5-(trifluoromethyl)-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-(trifluoromethyl)-3-pyridinyl]carbamoyl]anilino]-3-[5-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 87164298) has the molecular formula C50H41F8N13O6 and a molecular weight of 1071.95 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-(trifluoromethyl)-3-pyridinyl]carbamoyl]anilino]-3-[5-(trifluoromethyl)-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-(trifluoromethyl)-3-pyridinyl]carbamoyl]anilino]-3-[5-(trifluoromethyl)-3-pyridinyl]urea
• PubChem CID: 87164298
• Molecular Formula: C50H41F8N13O6
• Molecular Weight: 1071.95 g/mol
• Exact Mass: 1071.32
• 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-(trifluoromethyl)-3-pyridinyl]carbamoyl]anilino]-3-[5-(trifluoromethyl)-3-pyridinyl]urea
• SMILES: O=C(Nc1cncc(C(F)(F)F)c1)N(c1ccc(Oc2ccnc(-c3cnn(CCO)c3)c2)cc1F)N(C(=O)Nc1cncc(C(F)(F)F)c1)c1ccc(Oc2ccnc(-c3cnn(CCN4CCOCC4)c3)c2)cc1F
• InChI: InChI=1S/C50H41F8N13O6/c51-41-19-37(76-39-5-7-61-43(21-39)31-23-63-68(29-31)10-9-67-12-15-75-16-13-67)1-3-45(41)70(47(73)65-35-17-33(25-59-27-35)49(53,54)55)71(48(74)66-36-18-34(26-60-28-36)50(56,57)58)46-4-2-38(20-42(46)52)77-40-6-8-62-44(22-40)32-24-64-69(30-32)11-14-72/h1-8,17-30,72H,9-16H2,(H,65,73)(H,66,74)
• InChIKey: FQSNRKPPPHDEFM-UHFFFAOYSA-N
• XLogP: 9.91
• TPSA: 203.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1071.95
LogP ≤ 5	9.91
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-(trifluoromethyl)-3-pyridinyl]carbamoyl]anilino]-3-[5-(trifluoromethyl)-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-(trifluoromethyl)-3-pyridinyl]carbamoyl]anilino]-3-[5-(trifluoromethyl)-3-pyridinyl]urea (CID 87164298) 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-(trifluoromethyl)-3-pyridinyl]carbamoyl]anilino]-3-[5-(trifluoromethyl)-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-(trifluoromethyl)-3-pyridinyl]carbamoyl]anilino]-3-[5-(trifluoromethyl)-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-(trifluoromethyl)-3-pyridinyl]carbamoyl]anilino]-3-[5-(trifluoromethyl)-3-pyridinyl]urea is O=C(Nc1cncc(C(F)(F)F)c1)N(c1ccc(Oc2ccnc(-c3cnn(CCO)c3)c2)cc1F)N(C(=O)Nc1cncc(C(F)(F)F)c1)c1ccc(Oc2ccnc(-c3cnn(CCN4CCOCC4)c3)c2)cc1F.

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-(trifluoromethyl)-3-pyridinyl]carbamoyl]anilino]-3-[5-(trifluoromethyl)-3-pyridinyl]urea?

The InChIKey is FQSNRKPPPHDEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H41F8N13O6/c51-41-19-37(76-39-5-7-61-43(21-39)31-23-63-68(29-31)10-9-67-12-15-75-16-13-67)1-3-45(41)70(47(73)65-35-17-33(25-59-27-35)49(53,54)55)71(48(74)66-36-18-34(26-60-28-36)50(56,57)58)46-4-2-38(20-42(46)52)77-40-6-8-62-44(22-40)32-24-64-69(30-32)11-14-72/h1-8,17-30,72H,9-16H2,(H,65,73)(H,66,74).

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-(trifluoromethyl)-3-pyridinyl]carbamoyl]anilino]-3-[5-(trifluoromethyl)-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-(trifluoromethyl)-3-pyridinyl]carbamoyl]anilino]-3-[5-(trifluoromethyl)-3-pyridinyl]urea has a molecular weight of 1071.95 g/mol, XLogP of 9.91, 15 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-(trifluoromethyl)-3-pyridinyl]carbamoyl]anilino]-3-[5-(trifluoromethyl)-3-pyridinyl]urea is sourced from PubChem (CID 87164298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).