1-[3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea

C22H17F3N6O2 — CID 138736111

IUPAC1-[3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cccc(Nc2nccc(-c3ccc[nH]3)n2)c1
InChIInChI=1S/C22H17F3N6O2/c23-22(24,25)33-17-8-6-14(7-9-17)29-21(32)30-16-4-1-3-15(13-16)28-20-27-12-10-19(31-20)18-5-2-11-26-18/h1-13,26H,(H,27,28,31)(H2,29,30,32)
InChIKeyBEQYEKGDBXQABB-UHFFFAOYSA-N
MW454.41 g/mol
LogP5.76
Rot. Bonds6

About 1-[3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 138736111) has the molecular formula C22H17F3N6O2 and a molecular weight of 454.41 g/mol. Its IUPAC name is 1-[3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID138736111
Molecular FormulaC22H17F3N6O2
Molecular Weight454.41 g/mol
Exact Mass454.14
IUPAC Name1-[3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cccc(Nc2nccc(-c3ccc[nH]3)n2)c1
InChIInChI=1S/C22H17F3N6O2/c23-22(24,25)33-17-8-6-14(7-9-17)29-21(32)30-16-4-1-3-15(13-16)28-20-27-12-10-19(31-20)18-5-2-11-26-18/h1-13,26H,(H,27,28,31)(H2,29,30,32)
InChIKeyBEQYEKGDBXQABB-UHFFFAOYSA-N
XLogP5.76
TPSA103.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.41
LogP ≤ 55.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 1-[3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]amino]phenyl]-3-[4-(trifluoromethoxy)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-[4-(2-amino-4-pyridinyl)phenyl]-3-[3-(trifluoromethoxy)phenyl]urea
CID 142716778
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(trifluoromethoxy)benzamide
CID 10298544
1-(3,5-difluorophenyl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 71568254
(2-hydroxyethylamino) 4-[2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrimidin-4-yl]pyridine-2-carboxylate
CID 139686417
4-naphthalen-1-yl-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine
CID 19966969
1-(3-chlorophenyl)-3-[4-(trifluoromethoxy)anilino]urea
CID 46672807
7-[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 141184006
1-(4-amino-6-methylpyrimidin-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea;methane
CID 157489209
1-[4-(hydroxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 155451100
1-[4-(hydroxyamino)-6-methylpyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 134284785
1-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 122317122
1-(1H-1,2,4-triazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 115565023

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 138736111) is 1-[3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea is O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cccc(Nc2nccc(-c3ccc[nH]3)n2)c1.
What is the InChIKey of 1-[3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is BEQYEKGDBXQABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N6O2/c23-22(24,25)33-17-8-6-14(7-9-17)29-21(32)30-16-4-1-3-15(13-16)28-20-27-12-10-19(31-20)18-5-2-11-26-18/h1-13,26H,(H,27,28,31)(H2,29,30,32).
What are the key properties of 1-[3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 454.41 g/mol, XLogP of 5.76, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 138736111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).