1-[6-(3-fluoroazetidine-1-carbonyl)-3-pyridinyl]-3-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]urea

C23H24F2N4O3 — CID 166532072

About 1-[6-(3-fluoroazetidine-1-carbonyl)-3-pyridinyl]-3-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]urea

1-[6-(3-fluoroazetidine-1-carbonyl)-3-pyridinyl]-3-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]urea (PubChem CID 166532072) has the molecular formula C23H24F2N4O3 and a molecular weight of 442.47 g/mol. Its IUPAC name is 1-[6-(3-fluoroazetidine-1-carbonyl)-3-pyridinyl]-3-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]urea.

Molecular Properties

• Compound Name: 1-[6-(3-fluoroazetidine-1-carbonyl)-3-pyridinyl]-3-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]urea
• PubChem CID: 166532072
• Molecular Formula: C23H24F2N4O3
• Molecular Weight: 442.47 g/mol
• Exact Mass: 442.18
• IUPAC Name: 1-[6-(3-fluoroazetidine-1-carbonyl)-3-pyridinyl]-3-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]urea
• SMILES: Cc1c([C@@H](NC(=O)Nc2ccc(C(=O)N3CC(F)C3)nc2)C(C)C)oc2ccc(F)cc12
• InChI: InChI=1S/C23H24F2N4O3/c1-12(2)20(21-13(3)17-8-14(24)4-7-19(17)32-21)28-23(31)27-16-5-6-18(26-9-16)22(30)29-10-15(25)11-29/h4-9,12,15,20H,10-11H2,1-3H3,(H2,27,28,31)/t20-/m0/s1
• InChIKey: LFUPKKYSRRWFRU-FQEVSTJZSA-N
• XLogP: 4.59
• TPSA: 87.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.47
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[6-(3-fluoroazetidine-1-carbonyl)-3-pyridinyl]-3-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]urea?

The IUPAC name of 1-[6-(3-fluoroazetidine-1-carbonyl)-3-pyridinyl]-3-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]urea (CID 166532072) is 1-[6-(3-fluoroazetidine-1-carbonyl)-3-pyridinyl]-3-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]urea.

What is the SMILES notation for 1-[6-(3-fluoroazetidine-1-carbonyl)-3-pyridinyl]-3-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]urea?

The canonical SMILES for 1-[6-(3-fluoroazetidine-1-carbonyl)-3-pyridinyl]-3-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]urea is Cc1c([C@@H](NC(=O)Nc2ccc(C(=O)N3CC(F)C3)nc2)C(C)C)oc2ccc(F)cc12.

What is the InChIKey of 1-[6-(3-fluoroazetidine-1-carbonyl)-3-pyridinyl]-3-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]urea?

The InChIKey is LFUPKKYSRRWFRU-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H24F2N4O3/c1-12(2)20(21-13(3)17-8-14(24)4-7-19(17)32-21)28-23(31)27-16-5-6-18(26-9-16)22(30)29-10-15(25)11-29/h4-9,12,15,20H,10-11H2,1-3H3,(H2,27,28,31)/t20-/m0/s1.

What are the key properties of 1-[6-(3-fluoroazetidine-1-carbonyl)-3-pyridinyl]-3-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]urea?

1-[6-(3-fluoroazetidine-1-carbonyl)-3-pyridinyl]-3-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]urea has a molecular weight of 442.47 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(3-fluoroazetidine-1-carbonyl)-3-pyridinyl]-3-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]urea is sourced from PubChem (CID 166532072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).