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

C26H22F4N6O3 — CID 66728867

IUPAC1-[3-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cc(N2CCOCC2)cc(C(F)(F)F)c1)Nc1ccc(Oc2ccnc(-c3cn[nH]c3)c2)c(F)c1
InChIInChI=1S/C26H22F4N6O3/c27-22-12-18(1-2-24(22)39-21-3-4-31-23(13-21)16-14-32-33-15-16)34-25(37)35-19-9-17(26(28,29)30)10-20(11-19)36-5-7-38-8-6-36/h1-4,9-15H,5-8H2,(H,32,33)(H2,34,35,37)
InChIKeyLTUKUQWAPSOJLB-UHFFFAOYSA-N
MW542.49 g/mol
LogP5.90
Rot. Bonds6

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

1-[3-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea (PubChem CID 66728867) has the molecular formula C26H22F4N6O3 and a molecular weight of 542.49 g/mol. Its IUPAC name is 1-[3-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea
PubChem CID66728867
Molecular FormulaC26H22F4N6O3
Molecular Weight542.49 g/mol
Exact Mass542.17
IUPAC Name1-[3-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cc(N2CCOCC2)cc(C(F)(F)F)c1)Nc1ccc(Oc2ccnc(-c3cn[nH]c3)c2)c(F)c1
InChIInChI=1S/C26H22F4N6O3/c27-22-12-18(1-2-24(22)39-21-3-4-31-23(13-21)16-14-32-33-15-16)34-25(37)35-19-9-17(26(28,29)30)10-20(11-19)36-5-7-38-8-6-36/h1-4,9-15H,5-8H2,(H,32,33)(H2,34,35,37)
InChIKeyLTUKUQWAPSOJLB-UHFFFAOYSA-N
XLogP5.90
TPSA104.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.49
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea (CID 66728867) is 1-[3-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea is O=C(Nc1cc(N2CCOCC2)cc(C(F)(F)F)c1)Nc1ccc(Oc2ccnc(-c3cn[nH]c3)c2)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea?
The InChIKey is LTUKUQWAPSOJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4N6O3/c27-22-12-18(1-2-24(22)39-21-3-4-31-23(13-21)16-14-32-33-15-16)34-25(37)35-19-9-17(26(28,29)30)10-20(11-19)36-5-7-38-8-6-36/h1-4,9-15H,5-8H2,(H,32,33)(H2,34,35,37).
What are the key properties of 1-[3-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea?
1-[3-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea has a molecular weight of 542.49 g/mol, XLogP of 5.90, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 66728867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).