1-(3-fluorophenyl)-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea

C26H18FN5O2 — CID 58086684

IUPAC1-(3-fluorophenyl)-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea
SMILESO=C(Nc1cccc(F)c1)Nc1cccc(C(=O)c2c[nH]c3ncc(-c4cccnc4)cc23)c1
InChIInChI=1S/C26H18FN5O2/c27-19-6-2-8-21(12-19)32-26(34)31-20-7-1-4-16(10-20)24(33)23-15-30-25-22(23)11-18(14-29-25)17-5-3-9-28-13-17/h1-15H,(H,29,30)(H2,31,32,34)
InChIKeyHHKFGLGJMABOAU-UHFFFAOYSA-N
MW451.46 g/mol
LogP5.64
Rot. Bonds5

About 1-(3-fluorophenyl)-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea

1-(3-fluorophenyl)-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea (PubChem CID 58086684) has the molecular formula C26H18FN5O2 and a molecular weight of 451.46 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea
PubChem CID58086684
Molecular FormulaC26H18FN5O2
Molecular Weight451.46 g/mol
Exact Mass451.14
IUPAC Name1-(3-fluorophenyl)-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea
SMILESO=C(Nc1cccc(F)c1)Nc1cccc(C(=O)c2c[nH]c3ncc(-c4cccnc4)cc23)c1
InChIInChI=1S/C26H18FN5O2/c27-19-6-2-8-21(12-19)32-26(34)31-20-7-1-4-16(10-20)24(33)23-15-30-25-22(23)11-18(14-29-25)17-5-3-9-28-13-17/h1-15H,(H,29,30)(H2,31,32,34)
InChIKeyHHKFGLGJMABOAU-UHFFFAOYSA-N
XLogP5.64
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.46
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea?
The IUPAC name of 1-(3-fluorophenyl)-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea (CID 58086684) is 1-(3-fluorophenyl)-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea.
What is the SMILES notation for 1-(3-fluorophenyl)-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea?
The canonical SMILES for 1-(3-fluorophenyl)-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea is O=C(Nc1cccc(F)c1)Nc1cccc(C(=O)c2c[nH]c3ncc(-c4cccnc4)cc23)c1.
What is the InChIKey of 1-(3-fluorophenyl)-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea?
The InChIKey is HHKFGLGJMABOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18FN5O2/c27-19-6-2-8-21(12-19)32-26(34)31-20-7-1-4-16(10-20)24(33)23-15-30-25-22(23)11-18(14-29-25)17-5-3-9-28-13-17/h1-15H,(H,29,30)(H2,31,32,34).
What are the key properties of 1-(3-fluorophenyl)-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea?
1-(3-fluorophenyl)-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea has a molecular weight of 451.46 g/mol, XLogP of 5.64, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea is sourced from PubChem (CID 58086684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).