1-[2-fluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea;1-[2-fluoro-4-[[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea

C50H43F8N13O6 — CID 87164297

IUPAC1-[2-fluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea;1-[2-fluoro-4-[[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea
SMILESO=C(Nc1cncc(C(F)(F)F)c1)Nc1ccc(Oc2ccnc(-c3cnn(CCN4CCOCC4)c3)c2)cc1F.O=C(Nc1cncc(C(F)(F)F)c1)Nc1ccc(Oc2ccnc(-c3cnn(CCO)c3)c2)cc1F
InChIInChI=1S/C27H25F4N7O3.C23H18F4N6O3/c28-23-12-21(1-2-24(23)36-26(39)35-20-11-19(15-32-16-20)27(29,30)31)41-22-3-4-33-25(13-22)18-14-34-38(17-18)6-5-37-7-9-40-10-8-37;24-19-8-17(36-18-3-4-29-21(9-18)14-10-30-33(13-14)5-6-34)1-2-20(19)32-22(35)31-16-7-15(11-28-12-16)23(25,26)27/h1-4,11-17H,5-10H2,(H2,35,36,39);1-4,7-13,34H,5-6H2,(H2,31,32,35)
InChIKeyZWDSFDVGYPOJAZ-UHFFFAOYSA-N
MW1073.96 g/mol
LogP10.19
Rot. Bonds15

About 1-[2-fluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea;1-[2-fluoro-4-[[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea

1-[2-fluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea;1-[2-fluoro-4-[[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 87164297) has the molecular formula C50H43F8N13O6 and a molecular weight of 1073.96 g/mol. Its IUPAC name is 1-[2-fluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea;1-[2-fluoro-4-[[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[2-fluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea;1-[2-fluoro-4-[[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea
PubChem CID87164297
Molecular FormulaC50H43F8N13O6
Molecular Weight1073.96 g/mol
Exact Mass1073.33
IUPAC Name1-[2-fluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea;1-[2-fluoro-4-[[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea
SMILESO=C(Nc1cncc(C(F)(F)F)c1)Nc1ccc(Oc2ccnc(-c3cnn(CCN4CCOCC4)c3)c2)cc1F.O=C(Nc1cncc(C(F)(F)F)c1)Nc1ccc(Oc2ccnc(-c3cnn(CCO)c3)c2)cc1F
InChIInChI=1S/C27H25F4N7O3.C23H18F4N6O3/c28-23-12-21(1-2-24(23)36-26(39)35-20-11-19(15-32-16-20)27(29,30)31)41-22-3-4-33-25(13-22)18-14-34-38(17-18)6-5-37-7-9-40-10-8-37;24-19-8-17(36-18-3-4-29-21(9-18)14-10-30-33(13-14)5-6-34)1-2-20(19)32-22(35)31-16-7-15(11-28-12-16)23(25,26)27/h1-4,11-17H,5-10H2,(H2,35,36,39);1-4,7-13,34H,5-6H2,(H2,31,32,35)
InChIKeyZWDSFDVGYPOJAZ-UHFFFAOYSA-N
XLogP10.19
TPSA220.62 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001073.96
LogP ≤ 510.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Analyze 1-[2-fluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea;1-[2-fluoro-4-[[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea;1-[2-fluoro-4-[[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-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]-3-[5-(trifluoromethyl)-3-pyridinyl]urea;1-[2-fluoro-4-[[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea (CID 87164297) is 1-[2-fluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea;1-[2-fluoro-4-[[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-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]-3-[5-(trifluoromethyl)-3-pyridinyl]urea;1-[2-fluoro-4-[[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-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]-3-[5-(trifluoromethyl)-3-pyridinyl]urea;1-[2-fluoro-4-[[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea is O=C(Nc1cncc(C(F)(F)F)c1)Nc1ccc(Oc2ccnc(-c3cnn(CCN4CCOCC4)c3)c2)cc1F.O=C(Nc1cncc(C(F)(F)F)c1)Nc1ccc(Oc2ccnc(-c3cnn(CCO)c3)c2)cc1F.
What is the InChIKey of 1-[2-fluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea;1-[2-fluoro-4-[[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea?
The InChIKey is ZWDSFDVGYPOJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F4N7O3.C23H18F4N6O3/c28-23-12-21(1-2-24(23)36-26(39)35-20-11-19(15-32-16-20)27(29,30)31)41-22-3-4-33-25(13-22)18-14-34-38(17-18)6-5-37-7-9-40-10-8-37;24-19-8-17(36-18-3-4-29-21(9-18)14-10-30-33(13-14)5-6-34)1-2-20(19)32-22(35)31-16-7-15(11-28-12-16)23(25,26)27/h1-4,11-17H,5-10H2,(H2,35,36,39);1-4,7-13,34H,5-6H2,(H2,31,32,35).
What are the key properties of 1-[2-fluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea;1-[2-fluoro-4-[[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea?
1-[2-fluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea;1-[2-fluoro-4-[[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea has a molecular weight of 1073.96 g/mol, XLogP of 10.19, 15 rotatable bonds, 5 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]-3-[5-(trifluoromethyl)-3-pyridinyl]urea;1-[2-fluoro-4-[[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea is sourced from PubChem (CID 87164297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).