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

C21H14F4N4O — CID 141145752

IUPAC1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)phenyl]urea
SMILESO=C(Nc1ccc(-c2c[nH]c3cccnc23)cc1)Nc1cccc(C(F)(F)F)c1F
InChIInChI=1S/C21H14F4N4O/c22-18-15(21(23,24)25)3-1-4-16(18)29-20(30)28-13-8-6-12(7-9-13)14-11-27-17-5-2-10-26-19(14)17/h1-11,27H,(H2,28,29,30)
InChIKeyBGESOAGJPDXTPI-UHFFFAOYSA-N
MW414.36 g/mol
LogP6.03
Rot. Bonds3

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

1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)phenyl]urea (PubChem CID 141145752) has the molecular formula C21H14F4N4O and a molecular weight of 414.36 g/mol. Its IUPAC name is 1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)phenyl]urea.

Molecular Properties

Compound Name1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)phenyl]urea
PubChem CID141145752
Molecular FormulaC21H14F4N4O
Molecular Weight414.36 g/mol
Exact Mass414.11
IUPAC Name1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)phenyl]urea
SMILESO=C(Nc1ccc(-c2c[nH]c3cccnc23)cc1)Nc1cccc(C(F)(F)F)c1F
InChIInChI=1S/C21H14F4N4O/c22-18-15(21(23,24)25)3-1-4-16(18)29-20(30)28-13-8-6-12(7-9-13)14-11-27-17-5-2-10-26-19(14)17/h1-11,27H,(H2,28,29,30)
InChIKeyBGESOAGJPDXTPI-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

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CID 7616033
3-1H-indol-4-yl-1-{[4-(trifluoromethyl)phenyl]methyl}urea
CID 10314759
1-{[3-fluoro-4-(trifluoromethyl)phenyl]methyl}-3-1H-indol-4-ylurea
CID 10338001
4-[7-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-6-yl]pyridine
CID 11098241
3-(4-Fluorophenyl)-2-(pyridin-4-yl)-1h-pyrrolo[3,2-b]pyridine
CID 11833097
3-ethyl-1-[5-(pyridin-3-yl)-1H-1,3-benzodiazol-2-yl]urea
CID 21365956
3-ethyl-1-[6-fluoro-5-(pyridin-3-yl)-1H-1,3-benzodiazol-2-yl]urea
CID 21365985
1-[4-[8-Amino-3-(1-methylcyclopropyl)imidazo[1,5-a]pyrazin-1-yl]-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 121596789
1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(1H-indol-5-yl)urea
CID 11328714
N-[4-(3-amino-1H-pyrazolo[3,4-c]pyridin-4-yl)phenyl]-N'-(2-fluoro-5-methylphenyl)urea
CID 11494558
1-[4-(3-amino-1H-pyrazolo[3,4-c]pyridin-4-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 11495686
1-[4-(3-amino-1H-pyrazolo[3,4-c]pyridin-4-yl)phenyl]-3-(4-fluoro-3-methylphenyl)urea
CID 11717763

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)phenyl]urea?
The IUPAC name of 1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)phenyl]urea (CID 141145752) is 1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)phenyl]urea.
What is the SMILES notation for 1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)phenyl]urea?
The canonical SMILES for 1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)phenyl]urea is O=C(Nc1ccc(-c2c[nH]c3cccnc23)cc1)Nc1cccc(C(F)(F)F)c1F.
What is the InChIKey of 1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)phenyl]urea?
The InChIKey is BGESOAGJPDXTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F4N4O/c22-18-15(21(23,24)25)3-1-4-16(18)29-20(30)28-13-8-6-12(7-9-13)14-11-27-17-5-2-10-26-19(14)17/h1-11,27H,(H2,28,29,30).
What are the key properties of 1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)phenyl]urea?
1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[3,2-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-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)phenyl]urea is sourced from PubChem (CID 141145752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).