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

C21H16F2N4O2 — CID 121225767

IUPAC1-[(4-fluorophenyl)methyl]-3-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]urea
SMILESO=C(NCc1ccc(F)cc1)Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1
InChIInChI=1S/C21H16F2N4O2/c22-14-3-1-13(2-4-14)12-26-21(28)27-15-5-6-19(17(23)11-15)29-18-8-10-25-20-16(18)7-9-24-20/h1-11H,12H2,(H,24,25)(H2,26,27,28)
InChIKeyIDRYNPKIMNXUCO-UHFFFAOYSA-N
MW394.38 g/mol
LogP4.96
Rot. Bonds5

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

1-[(4-fluorophenyl)methyl]-3-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]urea (PubChem CID 121225767) has the molecular formula C21H16F2N4O2 and a molecular weight of 394.38 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]urea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]urea
PubChem CID121225767
Molecular FormulaC21H16F2N4O2
Molecular Weight394.38 g/mol
Exact Mass394.12
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]urea
SMILESO=C(NCc1ccc(F)cc1)Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1
InChIInChI=1S/C21H16F2N4O2/c22-14-3-1-13(2-4-14)12-26-21(28)27-15-5-6-19(17(23)11-15)29-18-8-10-25-20-16(18)7-9-24-20/h1-11H,12H2,(H,24,25)(H2,26,27,28)
InChIKeyIDRYNPKIMNXUCO-UHFFFAOYSA-N
XLogP4.96
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]urea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]urea (CID 121225767) is 1-[(4-fluorophenyl)methyl]-3-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]urea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]urea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]urea is O=C(NCc1ccc(F)cc1)Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]urea?
The InChIKey is IDRYNPKIMNXUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N4O2/c22-14-3-1-13(2-4-14)12-26-21(28)27-15-5-6-19(17(23)11-15)29-18-8-10-25-20-16(18)7-9-24-20/h1-11H,12H2,(H,24,25)(H2,26,27,28).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]urea?
1-[(4-fluorophenyl)methyl]-3-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]urea has a molecular weight of 394.38 g/mol, XLogP of 4.96, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]urea is sourced from PubChem (CID 121225767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).