1-(2,3-difluoro-4-methoxyphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea

C28H26F2N4O3 — CID 174370055

About 1-(2,3-difluoro-4-methoxyphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea

1-(2,3-difluoro-4-methoxyphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea (PubChem CID 174370055) has the molecular formula C28H26F2N4O3 and a molecular weight of 504.54 g/mol. Its IUPAC name is 1-(2,3-difluoro-4-methoxyphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-(2,3-difluoro-4-methoxyphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
• PubChem CID: 174370055
• Molecular Formula: C28H26F2N4O3
• Molecular Weight: 504.54 g/mol
• Exact Mass: 504.20
• IUPAC Name: 1-(2,3-difluoro-4-methoxyphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
• SMILES: COc1ccc(NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)c(F)c1F
• InChI: InChI=1S/C28H26F2N4O3/c1-36-25-11-10-24(26(29)27(25)30)33-28(35)32-23-9-8-20(21-4-2-3-5-22(21)23)18-6-7-19(31-16-18)17-34-12-14-37-15-13-34/h2-11,16H,12-15,17H2,1H3,(H2,32,33,35)
• InChIKey: UWVBOGOOGFRMQE-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 75.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.54
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-difluoro-4-methoxyphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?

The IUPAC name of 1-(2,3-difluoro-4-methoxyphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea (CID 174370055) is 1-(2,3-difluoro-4-methoxyphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea.

What is the SMILES notation for 1-(2,3-difluoro-4-methoxyphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?

The canonical SMILES for 1-(2,3-difluoro-4-methoxyphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea is COc1ccc(NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)c(F)c1F.

What is the InChIKey of 1-(2,3-difluoro-4-methoxyphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?

The InChIKey is UWVBOGOOGFRMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N4O3/c1-36-25-11-10-24(26(29)27(25)30)33-28(35)32-23-9-8-20(21-4-2-3-5-22(21)23)18-6-7-19(31-16-18)17-34-12-14-37-15-13-34/h2-11,16H,12-15,17H2,1H3,(H2,32,33,35).

What are the key properties of 1-(2,3-difluoro-4-methoxyphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?

1-(2,3-difluoro-4-methoxyphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea has a molecular weight of 504.54 g/mol, XLogP of 5.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-difluoro-4-methoxyphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea is sourced from PubChem (CID 174370055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).