1-(1,3-dimethylisoquinolin-5-yl)-3-[1-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea

C23H24F3N5O — CID 10366119

About 1-(1,3-dimethylisoquinolin-5-yl)-3-[1-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea

1-(1,3-dimethylisoquinolin-5-yl)-3-[1-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea (PubChem CID 10366119) has the molecular formula C23H24F3N5O and a molecular weight of 443.47 g/mol. Its IUPAC name is 1-(1,3-dimethylisoquinolin-5-yl)-3-[1-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea.

Molecular Properties

• Compound Name: 1-(1,3-dimethylisoquinolin-5-yl)-3-[1-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea
• PubChem CID: 10366119
• Molecular Formula: C23H24F3N5O
• Molecular Weight: 443.47 g/mol
• Exact Mass: 443.19
• IUPAC Name: 1-(1,3-dimethylisoquinolin-5-yl)-3-[1-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea
• SMILES: Cc1cc2c(NC(=O)NC3CCN(c4ncc(C(F)(F)F)cc4C)C3)cccc2c(C)n1
• InChI: InChI=1S/C23H24F3N5O/c1-13-9-16(23(24,25)26)11-27-21(13)31-8-7-17(12-31)29-22(32)30-20-6-4-5-18-15(3)28-14(2)10-19(18)20/h4-6,9-11,17H,7-8,12H2,1-3H3,(H2,29,30,32)
• InChIKey: ZPZAYINIPDCKJC-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 70.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.47
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dimethylisoquinolin-5-yl)-3-[1-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea?

The IUPAC name of 1-(1,3-dimethylisoquinolin-5-yl)-3-[1-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea (CID 10366119) is 1-(1,3-dimethylisoquinolin-5-yl)-3-[1-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea.

What is the SMILES notation for 1-(1,3-dimethylisoquinolin-5-yl)-3-[1-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea?

The canonical SMILES for 1-(1,3-dimethylisoquinolin-5-yl)-3-[1-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea is Cc1cc2c(NC(=O)NC3CCN(c4ncc(C(F)(F)F)cc4C)C3)cccc2c(C)n1.

What is the InChIKey of 1-(1,3-dimethylisoquinolin-5-yl)-3-[1-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea?

The InChIKey is ZPZAYINIPDCKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O/c1-13-9-16(23(24,25)26)11-27-21(13)31-8-7-17(12-31)29-22(32)30-20-6-4-5-18-15(3)28-14(2)10-19(18)20/h4-6,9-11,17H,7-8,12H2,1-3H3,(H2,29,30,32).

What are the key properties of 1-(1,3-dimethylisoquinolin-5-yl)-3-[1-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea?

1-(1,3-dimethylisoquinolin-5-yl)-3-[1-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea has a molecular weight of 443.47 g/mol, XLogP of 4.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-dimethylisoquinolin-5-yl)-3-[1-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea is sourced from PubChem (CID 10366119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).