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

C25H27F2N5O2 — CID 42857775

IUPAC1-(2,4-difluorophenyl)-3-[6-[4-[(2-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]urea
SMILESCOc1ccccc1CN1CCCN(c2ccc(NC(=O)Nc3ccc(F)cc3F)cn2)CC1
InChIInChI=1S/C25H27F2N5O2/c1-34-23-6-3-2-5-18(23)17-31-11-4-12-32(14-13-31)24-10-8-20(16-28-24)29-25(33)30-22-9-7-19(26)15-21(22)27/h2-3,5-10,15-16H,4,11-14,17H2,1H3,(H2,29,30,33)
InChIKeyOWHBADNXUUSYPM-UHFFFAOYSA-N
MW467.52 g/mol
LogP4.72
Rot. Bonds6

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

1-(2,4-difluorophenyl)-3-[6-[4-[(2-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]urea (PubChem CID 42857775) has the molecular formula C25H27F2N5O2 and a molecular weight of 467.52 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-[6-[4-[(2-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]urea.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-[6-[4-[(2-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]urea
PubChem CID42857775
Molecular FormulaC25H27F2N5O2
Molecular Weight467.52 g/mol
Exact Mass467.21
IUPAC Name1-(2,4-difluorophenyl)-3-[6-[4-[(2-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]urea
SMILESCOc1ccccc1CN1CCCN(c2ccc(NC(=O)Nc3ccc(F)cc3F)cn2)CC1
InChIInChI=1S/C25H27F2N5O2/c1-34-23-6-3-2-5-18(23)17-31-11-4-12-32(14-13-31)24-10-8-20(16-28-24)29-25(33)30-22-9-7-19(26)15-21(22)27/h2-3,5-10,15-16H,4,11-14,17H2,1H3,(H2,29,30,33)
InChIKeyOWHBADNXUUSYPM-UHFFFAOYSA-N
XLogP4.72
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(2,4-difluorophenyl)-3-[6-[4-[(2-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]urea with MolForge

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Related Compounds

1-(2,4-difluorophenyl)-3-[6-[4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]-3-pyridinyl]urea
CID 42857780
1-(2,4-difluorophenyl)-3-[6-[4-[(3,5-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]urea
CID 42857771
2-(4-fluorophenyl)-N-[6-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]acetamide
CID 42857339
1-[6-[4-[(2,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-(2,6-dimethylphenyl)urea
CID 42857795
N-[6-[4-[(2,3-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-fluorobenzamide
CID 42857566
1-(4-methoxyphenyl)-3-[6-[4-[(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]urea
CID 46054074
N-[6-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2,2-dimethylpropanamide
CID 46053907
1-(2-ethoxyphenyl)-3-[6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]urea
CID 42857738
N-[6-[4-[(2,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-(trifluoromethyl)benzamide
CID 42857690
N-[6-[4-[(2,3-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-methylbenzamide
CID 42857609
1-[6-[4-(2-chlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-3-(2,4-difluorophenyl)urea
CID 42850132
1-(4-methoxyphenyl)-3-[6-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea
CID 83285336

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-[6-[4-[(2-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]urea?
The IUPAC name of 1-(2,4-difluorophenyl)-3-[6-[4-[(2-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]urea (CID 42857775) is 1-(2,4-difluorophenyl)-3-[6-[4-[(2-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]urea.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-[6-[4-[(2-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]urea?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-[6-[4-[(2-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]urea is COc1ccccc1CN1CCCN(c2ccc(NC(=O)Nc3ccc(F)cc3F)cn2)CC1.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-[6-[4-[(2-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]urea?
The InChIKey is OWHBADNXUUSYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N5O2/c1-34-23-6-3-2-5-18(23)17-31-11-4-12-32(14-13-31)24-10-8-20(16-28-24)29-25(33)30-22-9-7-19(26)15-21(22)27/h2-3,5-10,15-16H,4,11-14,17H2,1H3,(H2,29,30,33).
What are the key properties of 1-(2,4-difluorophenyl)-3-[6-[4-[(2-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]urea?
1-(2,4-difluorophenyl)-3-[6-[4-[(2-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]urea has a molecular weight of 467.52 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-[6-[4-[(2-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]urea is sourced from PubChem (CID 42857775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).