1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]urea

C21H14F4N4O — CID 141154356

IUPAC1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]urea
SMILESO=C(Nc1ccc(-c2c[nH]c3ncccc23)cc1)Nc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C21H14F4N4O/c22-17-8-5-13(21(23,24)25)10-18(17)29-20(30)28-14-6-3-12(4-7-14)16-11-27-19-15(16)2-1-9-26-19/h1-11H,(H,26,27)(H2,28,29,30)
InChIKeyZOZZVAYBYRRNKU-UHFFFAOYSA-N
MW414.36 g/mol
LogP6.03
Rot. Bonds3

About 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]urea

1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]urea (PubChem CID 141154356) has the molecular formula C21H14F4N4O and a molecular weight of 414.36 g/mol. Its IUPAC name is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]urea.

Molecular Properties

Compound Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]urea
PubChem CID141154356
Molecular FormulaC21H14F4N4O
Molecular Weight414.36 g/mol
Exact Mass414.11
IUPAC Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]urea
SMILESO=C(Nc1ccc(-c2c[nH]c3ncccc23)cc1)Nc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C21H14F4N4O/c22-17-8-5-13(21(23,24)25)10-18(17)29-20(30)28-14-6-3-12(4-7-14)16-11-27-19-15(16)2-1-9-26-19/h1-11H,(H,26,27)(H2,28,29,30)
InChIKeyZOZZVAYBYRRNKU-UHFFFAOYSA-N
XLogP6.03
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.36
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]urea
CID 72725029
3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 57445292
1-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 146642431
1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 11690518
N-[4-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrol-2-yl]-2,2-dimethylpropanamide
CID 141148204
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-pyridin-2-ylurea
CID 141145746
1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)phenyl]urea
CID 141145769
1-(2-fluorophenyl)-3-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)phenyl]urea
CID 141145750
1-(2,5-difluorophenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 98000610
1-[4-(4-amino-7-methylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 163619460
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-1-pyrrolidin-2-ylisoquinolin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 141417668

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]urea?
The IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]urea (CID 141154356) is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]urea.
What is the SMILES notation for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]urea?
The canonical SMILES for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]urea is O=C(Nc1ccc(-c2c[nH]c3ncccc23)cc1)Nc1cc(C(F)(F)F)ccc1F.
What is the InChIKey of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]urea?
The InChIKey is ZOZZVAYBYRRNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F4N4O/c22-17-8-5-13(21(23,24)25)10-18(17)29-20(30)28-14-6-3-12(4-7-14)16-11-27-19-15(16)2-1-9-26-19/h1-11H,(H,26,27)(H2,28,29,30).
What are the key properties of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]urea?
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]urea has a molecular weight of 414.36 g/mol, XLogP of 6.03, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]urea is sourced from PubChem (CID 141154356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).