1-[2-[4-[2-amino-5-(trifluoromethyl)-3-pyridinyl]phenoxy]pyrimidin-5-yl]-3-[5-(trifluoromethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea

C28H17F9N8O2 — CID 78321943

IUPAC1-[2-[4-[2-amino-5-(trifluoromethyl)-3-pyridinyl]phenoxy]pyrimidin-5-yl]-3-[5-(trifluoromethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea
SMILESNc1ncc(C(F)(F)F)cc1-c1ccc(Oc2ncc(NC(=O)Nc3cc(C(F)(F)F)ccc3-n3ccc(C(F)(F)F)n3)cn2)cc1
InChIInChI=1S/C28H17F9N8O2/c29-26(30,31)15-3-6-21(45-8-7-22(44-45)28(35,36)37)20(10-15)43-24(46)42-17-12-40-25(41-13-17)47-18-4-1-14(2-5-18)19-9-16(27(32,33)34)11-39-23(19)38/h1-13H,(H2,38,39)(H2,42,43,46)
InChIKeyBYSOEFKFIIAJFN-UHFFFAOYSA-N
MW668.48 g/mol
LogP7.80
Rot. Bonds6

About 1-[2-[4-[2-amino-5-(trifluoromethyl)-3-pyridinyl]phenoxy]pyrimidin-5-yl]-3-[5-(trifluoromethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea

1-[2-[4-[2-amino-5-(trifluoromethyl)-3-pyridinyl]phenoxy]pyrimidin-5-yl]-3-[5-(trifluoromethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea (PubChem CID 78321943) has the molecular formula C28H17F9N8O2 and a molecular weight of 668.48 g/mol. Its IUPAC name is 1-[2-[4-[2-amino-5-(trifluoromethyl)-3-pyridinyl]phenoxy]pyrimidin-5-yl]-3-[5-(trifluoromethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea.

Molecular Properties

Compound Name1-[2-[4-[2-amino-5-(trifluoromethyl)-3-pyridinyl]phenoxy]pyrimidin-5-yl]-3-[5-(trifluoromethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea
PubChem CID78321943
Molecular FormulaC28H17F9N8O2
Molecular Weight668.48 g/mol
Exact Mass668.13
IUPAC Name1-[2-[4-[2-amino-5-(trifluoromethyl)-3-pyridinyl]phenoxy]pyrimidin-5-yl]-3-[5-(trifluoromethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea
SMILESNc1ncc(C(F)(F)F)cc1-c1ccc(Oc2ncc(NC(=O)Nc3cc(C(F)(F)F)ccc3-n3ccc(C(F)(F)F)n3)cn2)cc1
InChIInChI=1S/C28H17F9N8O2/c29-26(30,31)15-3-6-21(45-8-7-22(44-45)28(35,36)37)20(10-15)43-24(46)42-17-12-40-25(41-13-17)47-18-4-1-14(2-5-18)19-9-16(27(32,33)34)11-39-23(19)38/h1-13H,(H2,38,39)(H2,42,43,46)
InChIKeyBYSOEFKFIIAJFN-UHFFFAOYSA-N
XLogP7.80
TPSA132.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.48
LogP ≤ 57.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[2-[4-[2-amino-5-(trifluoromethyl)-3-pyridinyl]phenoxy]pyrimidin-5-yl]-3-[5-(trifluoromethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[2-amino-5-(trifluoromethyl)-3-pyridinyl]phenoxy]pyrimidin-5-yl]-3-[5-(trifluoromethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea?
The IUPAC name of 1-[2-[4-[2-amino-5-(trifluoromethyl)-3-pyridinyl]phenoxy]pyrimidin-5-yl]-3-[5-(trifluoromethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea (CID 78321943) is 1-[2-[4-[2-amino-5-(trifluoromethyl)-3-pyridinyl]phenoxy]pyrimidin-5-yl]-3-[5-(trifluoromethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea.
What is the SMILES notation for 1-[2-[4-[2-amino-5-(trifluoromethyl)-3-pyridinyl]phenoxy]pyrimidin-5-yl]-3-[5-(trifluoromethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea?
The canonical SMILES for 1-[2-[4-[2-amino-5-(trifluoromethyl)-3-pyridinyl]phenoxy]pyrimidin-5-yl]-3-[5-(trifluoromethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea is Nc1ncc(C(F)(F)F)cc1-c1ccc(Oc2ncc(NC(=O)Nc3cc(C(F)(F)F)ccc3-n3ccc(C(F)(F)F)n3)cn2)cc1.
What is the InChIKey of 1-[2-[4-[2-amino-5-(trifluoromethyl)-3-pyridinyl]phenoxy]pyrimidin-5-yl]-3-[5-(trifluoromethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea?
The InChIKey is BYSOEFKFIIAJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17F9N8O2/c29-26(30,31)15-3-6-21(45-8-7-22(44-45)28(35,36)37)20(10-15)43-24(46)42-17-12-40-25(41-13-17)47-18-4-1-14(2-5-18)19-9-16(27(32,33)34)11-39-23(19)38/h1-13H,(H2,38,39)(H2,42,43,46).
What are the key properties of 1-[2-[4-[2-amino-5-(trifluoromethyl)-3-pyridinyl]phenoxy]pyrimidin-5-yl]-3-[5-(trifluoromethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea?
1-[2-[4-[2-amino-5-(trifluoromethyl)-3-pyridinyl]phenoxy]pyrimidin-5-yl]-3-[5-(trifluoromethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea has a molecular weight of 668.48 g/mol, XLogP of 7.80, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[2-amino-5-(trifluoromethyl)-3-pyridinyl]phenoxy]pyrimidin-5-yl]-3-[5-(trifluoromethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea is sourced from PubChem (CID 78321943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).