2,4-difluoro-N-[6-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide

C22H26F2N4O2 — CID 46053345

IUPAC2,4-difluoro-N-[6-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide
SMILESCC(C)CC(=O)N1CCCN(c2ccc(NC(=O)c3ccc(F)cc3F)cn2)CC1
InChIInChI=1S/C22H26F2N4O2/c1-15(2)12-21(29)28-9-3-8-27(10-11-28)20-7-5-17(14-25-20)26-22(30)18-6-4-16(23)13-19(18)24/h4-7,13-15H,3,8-12H2,1-2H3,(H,26,30)
InChIKeyJZRPKXKJRZAONY-UHFFFAOYSA-N
MW416.47 g/mol
LogP3.70
Rot. Bonds5

About 2,4-difluoro-N-[6-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide

2,4-difluoro-N-[6-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide (PubChem CID 46053345) has the molecular formula C22H26F2N4O2 and a molecular weight of 416.47 g/mol. Its IUPAC name is 2,4-difluoro-N-[6-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide.

Molecular Properties

Compound Name2,4-difluoro-N-[6-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide
PubChem CID46053345
Molecular FormulaC22H26F2N4O2
Molecular Weight416.47 g/mol
Exact Mass416.20
IUPAC Name2,4-difluoro-N-[6-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide
SMILESCC(C)CC(=O)N1CCCN(c2ccc(NC(=O)c3ccc(F)cc3F)cn2)CC1
InChIInChI=1S/C22H26F2N4O2/c1-15(2)12-21(29)28-9-3-8-27(10-11-28)20-7-5-17(14-25-20)26-22(30)18-6-4-16(23)13-19(18)24/h4-7,13-15H,3,8-12H2,1-2H3,(H,26,30)
InChIKeyJZRPKXKJRZAONY-UHFFFAOYSA-N
XLogP3.70
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2,4-difluoro-N-[6-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide with MolForge

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Related Compounds

N-[6-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2,4-difluorobenzamide
CID 42857079
N-[6-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2,4-difluorobenzamide
CID 46053350
4-chloro-N-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-3-pyridinyl]benzamide
CID 42850042
2,4-difluoro-N-[6-[4-(4-methylbenzoyl)piperazin-1-yl]-3-pyridinyl]benzamide
CID 46041854
N-[6-[4-(2,4-difluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2,4-dimethoxybenzamide
CID 46053280
2,4-difluoro-N-[6-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-3-pyridinyl]benzamide
CID 42850153
1-(3-chloro-4-fluorophenyl)-3-[6-[4-(2,4-difluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea
CID 46053456
N-[6-(4-benzoyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-fluorobenzamide
CID 46053170
2-fluoro-N-[6-[4-(2-hydroxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide
CID 42857888
2-fluoro-N-[6-[4-(2-methylpropyl)piperazin-1-yl]-3-pyridinyl]benzamide
CID 42857382
2,4-difluoro-N-[6-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-3-pyridinyl]benzamide
CID 42857471
2,4-difluoro-N-[6-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]benzamide
CID 46053731

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[6-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide?
The IUPAC name of 2,4-difluoro-N-[6-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide (CID 46053345) is 2,4-difluoro-N-[6-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide.
What is the SMILES notation for 2,4-difluoro-N-[6-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide?
The canonical SMILES for 2,4-difluoro-N-[6-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide is CC(C)CC(=O)N1CCCN(c2ccc(NC(=O)c3ccc(F)cc3F)cn2)CC1.
What is the InChIKey of 2,4-difluoro-N-[6-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide?
The InChIKey is JZRPKXKJRZAONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N4O2/c1-15(2)12-21(29)28-9-3-8-27(10-11-28)20-7-5-17(14-25-20)26-22(30)18-6-4-16(23)13-19(18)24/h4-7,13-15H,3,8-12H2,1-2H3,(H,26,30).
What are the key properties of 2,4-difluoro-N-[6-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide?
2,4-difluoro-N-[6-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide has a molecular weight of 416.47 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[6-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 46053345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).