1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]phenyl]urea

C22H17ClF3N7O — CID 58917281

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]phenyl]urea
SMILESCn1cc(-c2nccc(Nc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)n2)cn1
InChIInChI=1S/C22H17ClF3N7O/c1-33-12-13(11-28-33)20-27-9-8-19(32-20)29-14-2-4-15(5-3-14)30-21(34)31-16-6-7-18(23)17(10-16)22(24,25)26/h2-12H,1H3,(H,27,29,32)(H2,30,31,34)
InChIKeyWSUXGEZROACGMM-UHFFFAOYSA-N
MW487.87 g/mol
LogP5.94
Rot. Bonds5

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]phenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]phenyl]urea (PubChem CID 58917281) has the molecular formula C22H17ClF3N7O and a molecular weight of 487.87 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]phenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]phenyl]urea
PubChem CID58917281
Molecular FormulaC22H17ClF3N7O
Molecular Weight487.87 g/mol
Exact Mass487.11
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]phenyl]urea
SMILESCn1cc(-c2nccc(Nc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)n2)cn1
InChIInChI=1S/C22H17ClF3N7O/c1-33-12-13(11-28-33)20-27-9-8-19(32-20)29-14-2-4-15(5-3-14)30-21(34)31-16-6-7-18(23)17(10-16)22(24,25)26/h2-12H,1H3,(H,27,29,32)(H2,30,31,34)
InChIKeyWSUXGEZROACGMM-UHFFFAOYSA-N
XLogP5.94
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.87
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]phenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]phenyl]urea (CID 58917281) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]phenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]phenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]phenyl]urea is Cn1cc(-c2nccc(Nc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)n2)cn1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]phenyl]urea?
The InChIKey is WSUXGEZROACGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N7O/c1-33-12-13(11-28-33)20-27-9-8-19(32-20)29-14-2-4-15(5-3-14)30-21(34)31-16-6-7-18(23)17(10-16)22(24,25)26/h2-12H,1H3,(H,27,29,32)(H2,30,31,34).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]phenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]phenyl]urea has a molecular weight of 487.87 g/mol, XLogP of 5.94, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]phenyl]urea is sourced from PubChem (CID 58917281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).