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

C18H19FN4O — CID 146642504

IUPAC1-(4-butylphenyl)-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)urea
SMILESCCCCc1ccc(NC(=O)Nc2c[nH]c3ncc(F)cc23)cc1
InChIInChI=1S/C18H19FN4O/c1-2-3-4-12-5-7-14(8-6-12)22-18(24)23-16-11-21-17-15(16)9-13(19)10-20-17/h5-11H,2-4H2,1H3,(H,20,21)(H2,22,23,24)
InChIKeyIEQQEJVJHKVJDF-UHFFFAOYSA-N
MW326.38 g/mol
LogP4.69
Rot. Bonds5

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

1-(4-butylphenyl)-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)urea (PubChem CID 146642504) has the molecular formula C18H19FN4O and a molecular weight of 326.38 g/mol. Its IUPAC name is 1-(4-butylphenyl)-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)urea.

Molecular Properties

Compound Name1-(4-butylphenyl)-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)urea
PubChem CID146642504
Molecular FormulaC18H19FN4O
Molecular Weight326.38 g/mol
Exact Mass326.15
IUPAC Name1-(4-butylphenyl)-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)urea
SMILESCCCCc1ccc(NC(=O)Nc2c[nH]c3ncc(F)cc23)cc1
InChIInChI=1S/C18H19FN4O/c1-2-3-4-12-5-7-14(8-6-12)22-18(24)23-16-11-21-17-15(16)9-13(19)10-20-17/h5-11H,2-4H2,1H3,(H,20,21)(H2,22,23,24)
InChIKeyIEQQEJVJHKVJDF-UHFFFAOYSA-N
XLogP4.69
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)urea?
The IUPAC name of 1-(4-butylphenyl)-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)urea (CID 146642504) is 1-(4-butylphenyl)-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)urea.
What is the SMILES notation for 1-(4-butylphenyl)-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)urea?
The canonical SMILES for 1-(4-butylphenyl)-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)urea is CCCCc1ccc(NC(=O)Nc2c[nH]c3ncc(F)cc23)cc1.
What is the InChIKey of 1-(4-butylphenyl)-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)urea?
The InChIKey is IEQQEJVJHKVJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O/c1-2-3-4-12-5-7-14(8-6-12)22-18(24)23-16-11-21-17-15(16)9-13(19)10-20-17/h5-11H,2-4H2,1H3,(H,20,21)(H2,22,23,24).
What are the key properties of 1-(4-butylphenyl)-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)urea?
1-(4-butylphenyl)-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)urea has a molecular weight of 326.38 g/mol, XLogP of 4.69, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)urea is sourced from PubChem (CID 146642504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).