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

C20H15FN4O — CID 141145740

IUPAC1-(4-fluorophenyl)-3-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)phenyl]urea
SMILESO=C(Nc1ccc(F)cc1)Nc1ccc(-c2c[nH]c3cccnc23)cc1
InChIInChI=1S/C20H15FN4O/c21-14-5-9-16(10-6-14)25-20(26)24-15-7-3-13(4-8-15)17-12-23-18-2-1-11-22-19(17)18/h1-12,23H,(H2,24,25,26)
InChIKeyYBPWEBGAEQBIPD-UHFFFAOYSA-N
MW346.37 g/mol
LogP5.01
Rot. Bonds3

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

1-(4-fluorophenyl)-3-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)phenyl]urea (PubChem CID 141145740) has the molecular formula C20H15FN4O and a molecular weight of 346.37 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)phenyl]urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)phenyl]urea
PubChem CID141145740
Molecular FormulaC20H15FN4O
Molecular Weight346.37 g/mol
Exact Mass346.12
IUPAC Name1-(4-fluorophenyl)-3-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)phenyl]urea
SMILESO=C(Nc1ccc(F)cc1)Nc1ccc(-c2c[nH]c3cccnc23)cc1
InChIInChI=1S/C20H15FN4O/c21-14-5-9-16(10-6-14)25-20(26)24-15-7-3-13(4-8-15)17-12-23-18-2-1-11-22-19(17)18/h1-12,23H,(H2,24,25,26)
InChIKeyYBPWEBGAEQBIPD-UHFFFAOYSA-N
XLogP5.01
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.37
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)phenyl]urea?
The IUPAC name of 1-(4-fluorophenyl)-3-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)phenyl]urea (CID 141145740) is 1-(4-fluorophenyl)-3-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)phenyl]urea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)phenyl]urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)phenyl]urea is O=C(Nc1ccc(F)cc1)Nc1ccc(-c2c[nH]c3cccnc23)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)phenyl]urea?
The InChIKey is YBPWEBGAEQBIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN4O/c21-14-5-9-16(10-6-14)25-20(26)24-15-7-3-13(4-8-15)17-12-23-18-2-1-11-22-19(17)18/h1-12,23H,(H2,24,25,26).
What are the key properties of 1-(4-fluorophenyl)-3-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)phenyl]urea?
1-(4-fluorophenyl)-3-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)phenyl]urea has a molecular weight of 346.37 g/mol, XLogP of 5.01, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)phenyl]urea is sourced from PubChem (CID 141145740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).