1-[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea

C24H23F4N7O2 — CID 53353488

IUPAC1-[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
SMILESCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4cnn(C(C)(C)C)c4C(F)(F)F)c(F)c3)ccn2)cn1
InChIInChI=1S/C24H23F4N7O2/c1-23(2,3)35-21(24(26,27)28)20(12-31-35)33-22(36)32-18-6-5-15(9-17(18)25)37-16-7-8-29-19(10-16)14-11-30-34(4)13-14/h5-13H,1-4H3,(H2,32,33,36)
InChIKeyHJTHOCNMJVYLOO-UHFFFAOYSA-N
MW517.49 g/mol
LogP6.03
Rot. Bonds5

About 1-[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea

1-[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (PubChem CID 53353488) has the molecular formula C24H23F4N7O2 and a molecular weight of 517.49 g/mol. Its IUPAC name is 1-[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea.

Molecular Properties

Compound Name1-[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
PubChem CID53353488
Molecular FormulaC24H23F4N7O2
Molecular Weight517.49 g/mol
Exact Mass517.18
IUPAC Name1-[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
SMILESCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4cnn(C(C)(C)C)c4C(F)(F)F)c(F)c3)ccn2)cn1
InChIInChI=1S/C24H23F4N7O2/c1-23(2,3)35-21(24(26,27)28)20(12-31-35)33-22(36)32-18-6-5-15(9-17(18)25)37-16-7-8-29-19(10-16)14-11-30-34(4)13-14/h5-13H,1-4H3,(H2,32,33,36)
InChIKeyHJTHOCNMJVYLOO-UHFFFAOYSA-N
XLogP6.03
TPSA98.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.49
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The IUPAC name of 1-[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (CID 53353488) is 1-[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea.
What is the SMILES notation for 1-[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The canonical SMILES for 1-[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea is Cn1cc(-c2cc(Oc3ccc(NC(=O)Nc4cnn(C(C)(C)C)c4C(F)(F)F)c(F)c3)ccn2)cn1.
What is the InChIKey of 1-[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The InChIKey is HJTHOCNMJVYLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F4N7O2/c1-23(2,3)35-21(24(26,27)28)20(12-31-35)33-22(36)32-18-6-5-15(9-17(18)25)37-16-7-8-29-19(10-16)14-11-30-34(4)13-14/h5-13H,1-4H3,(H2,32,33,36).
What are the key properties of 1-[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
1-[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea has a molecular weight of 517.49 g/mol, XLogP of 6.03, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 53353488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).