1-[6-[4-[(2,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-(2,6-dimethylphenyl)urea

C26H29F2N5O — CID 42857795

About 1-[6-[4-[(2,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-(2,6-dimethylphenyl)urea

1-[6-[4-[(2,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-(2,6-dimethylphenyl)urea (PubChem CID 42857795) has the molecular formula C26H29F2N5O and a molecular weight of 465.55 g/mol. Its IUPAC name is 1-[6-[4-[(2,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-(2,6-dimethylphenyl)urea.

Molecular Properties

• Compound Name: 1-[6-[4-[(2,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-(2,6-dimethylphenyl)urea
• PubChem CID: 42857795
• Molecular Formula: C26H29F2N5O
• Molecular Weight: 465.55 g/mol
• Exact Mass: 465.23
• IUPAC Name: 1-[6-[4-[(2,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-(2,6-dimethylphenyl)urea
• SMILES: Cc1cccc(C)c1NC(=O)Nc1ccc(N2CCCN(Cc3ccc(F)cc3F)CC2)nc1
• InChI: InChI=1S/C26H29F2N5O/c1-18-5-3-6-19(2)25(18)31-26(34)30-22-9-10-24(29-16-22)33-12-4-11-32(13-14-33)17-20-7-8-21(27)15-23(20)28/h3,5-10,15-16H,4,11-14,17H2,1-2H3,(H2,30,31,34)
• InChIKey: JEJSAUDQVDTVHB-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 60.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.55
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-[(2,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-(2,6-dimethylphenyl)urea?

The IUPAC name of 1-[6-[4-[(2,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-(2,6-dimethylphenyl)urea (CID 42857795) is 1-[6-[4-[(2,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-(2,6-dimethylphenyl)urea.

What is the SMILES notation for 1-[6-[4-[(2,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-(2,6-dimethylphenyl)urea?

The canonical SMILES for 1-[6-[4-[(2,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-(2,6-dimethylphenyl)urea is Cc1cccc(C)c1NC(=O)Nc1ccc(N2CCCN(Cc3ccc(F)cc3F)CC2)nc1.

What is the InChIKey of 1-[6-[4-[(2,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-(2,6-dimethylphenyl)urea?

The InChIKey is JEJSAUDQVDTVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N5O/c1-18-5-3-6-19(2)25(18)31-26(34)30-22-9-10-24(29-16-22)33-12-4-11-32(13-14-33)17-20-7-8-21(27)15-23(20)28/h3,5-10,15-16H,4,11-14,17H2,1-2H3,(H2,30,31,34).

What are the key properties of 1-[6-[4-[(2,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-(2,6-dimethylphenyl)urea?

1-[6-[4-[(2,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-(2,6-dimethylphenyl)urea has a molecular weight of 465.55 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[4-[(2,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-(2,6-dimethylphenyl)urea is sourced from PubChem (CID 42857795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).