1-[4-[(2-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-3-[6-(trifluoromethyl)pyrimidin-4-yl]urea

C17H10ClF4N5O2 — CID 23634342

IUPAC1-[4-[(2-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-3-[6-(trifluoromethyl)pyrimidin-4-yl]urea
SMILESO=C(Nc1ccc(Oc2ccnc(Cl)c2)c(F)c1)Nc1cc(C(F)(F)F)ncn1
InChIInChI=1S/C17H10ClF4N5O2/c18-14-6-10(3-4-23-14)29-12-2-1-9(5-11(12)19)26-16(28)27-15-7-13(17(20,21)22)24-8-25-15/h1-8H,(H2,24,25,26,27,28)
InChIKeyOAQQIWRABSMBPZ-UHFFFAOYSA-N
MW427.75 g/mol
LogP5.12
Rot. Bonds4

About 1-[4-[(2-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-3-[6-(trifluoromethyl)pyrimidin-4-yl]urea

1-[4-[(2-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-3-[6-(trifluoromethyl)pyrimidin-4-yl]urea (PubChem CID 23634342) has the molecular formula C17H10ClF4N5O2 and a molecular weight of 427.75 g/mol. Its IUPAC name is 1-[4-[(2-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-3-[6-(trifluoromethyl)pyrimidin-4-yl]urea.

Molecular Properties

Compound Name1-[4-[(2-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-3-[6-(trifluoromethyl)pyrimidin-4-yl]urea
PubChem CID23634342
Molecular FormulaC17H10ClF4N5O2
Molecular Weight427.75 g/mol
Exact Mass427.05
IUPAC Name1-[4-[(2-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-3-[6-(trifluoromethyl)pyrimidin-4-yl]urea
SMILESO=C(Nc1ccc(Oc2ccnc(Cl)c2)c(F)c1)Nc1cc(C(F)(F)F)ncn1
InChIInChI=1S/C17H10ClF4N5O2/c18-14-6-10(3-4-23-14)29-12-2-1-9(5-11(12)19)26-16(28)27-15-7-13(17(20,21)22)24-8-25-15/h1-8H,(H2,24,25,26,27,28)
InChIKeyOAQQIWRABSMBPZ-UHFFFAOYSA-N
XLogP5.12
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.75
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[4-[2-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 118233803
N-methyl-4-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 23634270
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[[2-(2-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]oxy]phenyl]urea
CID 127046650
N-[4-[2-fluoro-4-[[3-(trifluoromethoxy)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 118233904
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(4-cyclopropyl-1,2,4-triazol-3-yl)-4-pyridinyl]oxy]-3-fluorophenyl]urea
CID 127046168
1-(2-chloro-4-pyridinyl)-3-(3,4,5-trifluorophenyl)urea
CID 150183067
1-(4-methylphenyl)-3-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]urea
CID 58659455
N-[4-[(2-amino-4-pyridinyl)oxy]-3-fluorophenyl]-5-chloro-2-oxo-1H-pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 46851690
N-[4-[2-fluoro-4-[[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 118233810
N-[4-[2-fluoro-4-[[3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 118233969
ethyl 3-[3-[[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-fluorophenyl]carbamoylamino]-5-(trifluoromethyl)anilino]-2,2-dimethylpropanoate
CID 118233511
1-(4-chloro-3-fluorophenyl)-3-[4-[[2-(methylamino)-4-pyridinyl]oxy]phenyl]urea
CID 143782858

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-3-[6-(trifluoromethyl)pyrimidin-4-yl]urea?
The IUPAC name of 1-[4-[(2-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-3-[6-(trifluoromethyl)pyrimidin-4-yl]urea (CID 23634342) is 1-[4-[(2-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-3-[6-(trifluoromethyl)pyrimidin-4-yl]urea.
What is the SMILES notation for 1-[4-[(2-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-3-[6-(trifluoromethyl)pyrimidin-4-yl]urea?
The canonical SMILES for 1-[4-[(2-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-3-[6-(trifluoromethyl)pyrimidin-4-yl]urea is O=C(Nc1ccc(Oc2ccnc(Cl)c2)c(F)c1)Nc1cc(C(F)(F)F)ncn1.
What is the InChIKey of 1-[4-[(2-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-3-[6-(trifluoromethyl)pyrimidin-4-yl]urea?
The InChIKey is OAQQIWRABSMBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF4N5O2/c18-14-6-10(3-4-23-14)29-12-2-1-9(5-11(12)19)26-16(28)27-15-7-13(17(20,21)22)24-8-25-15/h1-8H,(H2,24,25,26,27,28).
What are the key properties of 1-[4-[(2-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-3-[6-(trifluoromethyl)pyrimidin-4-yl]urea?
1-[4-[(2-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-3-[6-(trifluoromethyl)pyrimidin-4-yl]urea has a molecular weight of 427.75 g/mol, XLogP of 5.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-3-[6-(trifluoromethyl)pyrimidin-4-yl]urea is sourced from PubChem (CID 23634342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).