1-(4-bromo-2-fluorophenyl)-3-[[2-[1-(cyclopropanecarbonyl)azetidin-3-yl]acetyl]amino]urea

C16H18BrFN4O3 — CID 67354257

IUPAC1-(4-bromo-2-fluorophenyl)-3-[[2-[1-(cyclopropanecarbonyl)azetidin-3-yl]acetyl]amino]urea
SMILESO=C(CC1CN(C(=O)C2CC2)C1)NNC(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C16H18BrFN4O3/c17-11-3-4-13(12(18)6-11)19-16(25)21-20-14(23)5-9-7-22(8-9)15(24)10-1-2-10/h3-4,6,9-10H,1-2,5,7-8H2,(H,20,23)(H2,19,21,25)
InChIKeyVGUWWRCDCWKSCN-UHFFFAOYSA-N
MW413.25 g/mol
LogP2.00
Rot. Bonds4

About 1-(4-bromo-2-fluorophenyl)-3-[[2-[1-(cyclopropanecarbonyl)azetidin-3-yl]acetyl]amino]urea

1-(4-bromo-2-fluorophenyl)-3-[[2-[1-(cyclopropanecarbonyl)azetidin-3-yl]acetyl]amino]urea (PubChem CID 67354257) has the molecular formula C16H18BrFN4O3 and a molecular weight of 413.25 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-3-[[2-[1-(cyclopropanecarbonyl)azetidin-3-yl]acetyl]amino]urea.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-3-[[2-[1-(cyclopropanecarbonyl)azetidin-3-yl]acetyl]amino]urea
PubChem CID67354257
Molecular FormulaC16H18BrFN4O3
Molecular Weight413.25 g/mol
Exact Mass412.05
IUPAC Name1-(4-bromo-2-fluorophenyl)-3-[[2-[1-(cyclopropanecarbonyl)azetidin-3-yl]acetyl]amino]urea
SMILESO=C(CC1CN(C(=O)C2CC2)C1)NNC(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C16H18BrFN4O3/c17-11-3-4-13(12(18)6-11)19-16(25)21-20-14(23)5-9-7-22(8-9)15(24)10-1-2-10/h3-4,6,9-10H,1-2,5,7-8H2,(H,20,23)(H2,19,21,25)
InChIKeyVGUWWRCDCWKSCN-UHFFFAOYSA-N
XLogP2.00
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.25
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-[[2-[1-(cyclopropanecarbonyl)azetidin-3-yl]acetyl]amino]urea?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-[[2-[1-(cyclopropanecarbonyl)azetidin-3-yl]acetyl]amino]urea (CID 67354257) is 1-(4-bromo-2-fluorophenyl)-3-[[2-[1-(cyclopropanecarbonyl)azetidin-3-yl]acetyl]amino]urea.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-3-[[2-[1-(cyclopropanecarbonyl)azetidin-3-yl]acetyl]amino]urea?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-3-[[2-[1-(cyclopropanecarbonyl)azetidin-3-yl]acetyl]amino]urea is O=C(CC1CN(C(=O)C2CC2)C1)NNC(=O)Nc1ccc(Br)cc1F.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-3-[[2-[1-(cyclopropanecarbonyl)azetidin-3-yl]acetyl]amino]urea?
The InChIKey is VGUWWRCDCWKSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrFN4O3/c17-11-3-4-13(12(18)6-11)19-16(25)21-20-14(23)5-9-7-22(8-9)15(24)10-1-2-10/h3-4,6,9-10H,1-2,5,7-8H2,(H,20,23)(H2,19,21,25).
What are the key properties of 1-(4-bromo-2-fluorophenyl)-3-[[2-[1-(cyclopropanecarbonyl)azetidin-3-yl]acetyl]amino]urea?
1-(4-bromo-2-fluorophenyl)-3-[[2-[1-(cyclopropanecarbonyl)azetidin-3-yl]acetyl]amino]urea has a molecular weight of 413.25 g/mol, XLogP of 2.00, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluorophenyl)-3-[[2-[1-(cyclopropanecarbonyl)azetidin-3-yl]acetyl]amino]urea is sourced from PubChem (CID 67354257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).