1-[2-fluoro-5-[4-(1-methylpyrrol-3-yl)pyrimidin-2-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea

C23H17F4N5O2 — CID 174654389

IUPAC1-[2-fluoro-5-[4-(1-methylpyrrol-3-yl)pyrimidin-2-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCn1ccc(-c2ccnc(Oc3ccc(F)c(NC(=O)Nc4ccc(C(F)(F)F)cc4)c3)n2)c1
InChIInChI=1S/C23H17F4N5O2/c1-32-11-9-14(13-32)19-8-10-28-22(31-19)34-17-6-7-18(24)20(12-17)30-21(33)29-16-4-2-15(3-5-16)23(25,26)27/h2-13H,1H3,(H2,29,30,33)
InChIKeyRGOGKKDDOHOLAY-UHFFFAOYSA-N
MW471.41 g/mol
LogP6.08
Rot. Bonds5

About 1-[2-fluoro-5-[4-(1-methylpyrrol-3-yl)pyrimidin-2-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[2-fluoro-5-[4-(1-methylpyrrol-3-yl)pyrimidin-2-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 174654389) has the molecular formula C23H17F4N5O2 and a molecular weight of 471.41 g/mol. Its IUPAC name is 1-[2-fluoro-5-[4-(1-methylpyrrol-3-yl)pyrimidin-2-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-fluoro-5-[4-(1-methylpyrrol-3-yl)pyrimidin-2-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID174654389
Molecular FormulaC23H17F4N5O2
Molecular Weight471.41 g/mol
Exact Mass471.13
IUPAC Name1-[2-fluoro-5-[4-(1-methylpyrrol-3-yl)pyrimidin-2-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCn1ccc(-c2ccnc(Oc3ccc(F)c(NC(=O)Nc4ccc(C(F)(F)F)cc4)c3)n2)c1
InChIInChI=1S/C23H17F4N5O2/c1-32-11-9-14(13-32)19-8-10-28-22(31-19)34-17-6-7-18(24)20(12-17)30-21(33)29-16-4-2-15(3-5-16)23(25,26)27/h2-13H,1H3,(H2,29,30,33)
InChIKeyRGOGKKDDOHOLAY-UHFFFAOYSA-N
XLogP6.08
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.41
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[2-fluoro-5-[4-(1-methylpyrrol-3-yl)pyrimidin-2-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-fluoro-5-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]urea
CID 68734967
1-(2,5-difluorophenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 98000610
N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]-2-(1-methylimidazol-4-yl)acetamide
CID 10166715
1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]urea
CID 66728959
1-[2-fluoro-4-[2-(1-methylimidazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 143499629
1-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea
CID 58917179
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-(4-imidazo[1,2-b]pyridazin-3-ylphenoxy)pyrimidin-5-yl]urea
CID 118596806
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[2-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-3H-benzimidazol-5-yl]oxy]phenyl]urea
CID 58905753
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[1-(4-methoxyphenyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]urea
CID 162395682
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-(2-pyridin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea
CID 10187518
1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 166169667
1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 11690518

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-[4-(1-methylpyrrol-3-yl)pyrimidin-2-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-fluoro-5-[4-(1-methylpyrrol-3-yl)pyrimidin-2-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 174654389) is 1-[2-fluoro-5-[4-(1-methylpyrrol-3-yl)pyrimidin-2-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-fluoro-5-[4-(1-methylpyrrol-3-yl)pyrimidin-2-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-fluoro-5-[4-(1-methylpyrrol-3-yl)pyrimidin-2-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea is Cn1ccc(-c2ccnc(Oc3ccc(F)c(NC(=O)Nc4ccc(C(F)(F)F)cc4)c3)n2)c1.
What is the InChIKey of 1-[2-fluoro-5-[4-(1-methylpyrrol-3-yl)pyrimidin-2-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is RGOGKKDDOHOLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F4N5O2/c1-32-11-9-14(13-32)19-8-10-28-22(31-19)34-17-6-7-18(24)20(12-17)30-21(33)29-16-4-2-15(3-5-16)23(25,26)27/h2-13H,1H3,(H2,29,30,33).
What are the key properties of 1-[2-fluoro-5-[4-(1-methylpyrrol-3-yl)pyrimidin-2-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[2-fluoro-5-[4-(1-methylpyrrol-3-yl)pyrimidin-2-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 471.41 g/mol, XLogP of 6.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-[4-(1-methylpyrrol-3-yl)pyrimidin-2-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 174654389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).