3-[2-(4-chloro-3-fluorophenyl)cyclopropyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea

C20H23ClFN5O — CID 165119629

About 3-[2-(4-chloro-3-fluorophenyl)cyclopropyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea

3-[2-(4-chloro-3-fluorophenyl)cyclopropyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea (PubChem CID 165119629) has the molecular formula C20H23ClFN5O and a molecular weight of 403.89 g/mol. Its IUPAC name is 3-[2-(4-chloro-3-fluorophenyl)cyclopropyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea.

Molecular Properties

• Compound Name: 3-[2-(4-chloro-3-fluorophenyl)cyclopropyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea
• PubChem CID: 165119629
• Molecular Formula: C20H23ClFN5O
• Molecular Weight: 403.89 g/mol
• Exact Mass: 403.16
• IUPAC Name: 3-[2-(4-chloro-3-fluorophenyl)cyclopropyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea
• SMILES: CN(C(=O)NC1CC1c1ccc(Cl)c(F)c1)[C@@H]1CCCN(c2cccnn2)C1
• InChI: InChI=1S/C20H23ClFN5O/c1-26(14-4-3-9-27(12-14)19-5-2-8-23-25-19)20(28)24-18-11-15(18)13-6-7-16(21)17(22)10-13/h2,5-8,10,14-15,18H,3-4,9,11-12H2,1H3,(H,24,28)/t14-,15?,18?/m1/s1
• InChIKey: CACGJEBHHADULZ-KSTDHSDQSA-N
• XLogP: 3.44
• TPSA: 61.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.89
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chloro-3-fluorophenyl)cyclopropyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea?

The IUPAC name of 3-[2-(4-chloro-3-fluorophenyl)cyclopropyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea (CID 165119629) is 3-[2-(4-chloro-3-fluorophenyl)cyclopropyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea.

What is the SMILES notation for 3-[2-(4-chloro-3-fluorophenyl)cyclopropyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea?

The canonical SMILES for 3-[2-(4-chloro-3-fluorophenyl)cyclopropyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea is CN(C(=O)NC1CC1c1ccc(Cl)c(F)c1)[C@@H]1CCCN(c2cccnn2)C1.

What is the InChIKey of 3-[2-(4-chloro-3-fluorophenyl)cyclopropyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea?

The InChIKey is CACGJEBHHADULZ-KSTDHSDQSA-N. The full InChI is InChI=1S/C20H23ClFN5O/c1-26(14-4-3-9-27(12-14)19-5-2-8-23-25-19)20(28)24-18-11-15(18)13-6-7-16(21)17(22)10-13/h2,5-8,10,14-15,18H,3-4,9,11-12H2,1H3,(H,24,28)/t14-,15?,18?/m1/s1.

What are the key properties of 3-[2-(4-chloro-3-fluorophenyl)cyclopropyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea?

3-[2-(4-chloro-3-fluorophenyl)cyclopropyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea has a molecular weight of 403.89 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-chloro-3-fluorophenyl)cyclopropyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea is sourced from PubChem (CID 165119629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).