N-[6-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2,4-difluorobenzamide

C24H21BrF2N4O2 — CID 46053350

IUPACN-[6-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2,4-difluorobenzamide
SMILESO=C(Nc1ccc(N2CCCN(C(=O)c3ccc(Br)cc3)CC2)nc1)c1ccc(F)cc1F
InChIInChI=1S/C24H21BrF2N4O2/c25-17-4-2-16(3-5-17)24(33)31-11-1-10-30(12-13-31)22-9-7-19(15-28-22)29-23(32)20-8-6-18(26)14-21(20)27/h2-9,14-15H,1,10-13H2,(H,29,32)
InChIKeyRXQFRQOGXYRKAE-UHFFFAOYSA-N
MW515.36 g/mol
LogP4.73
Rot. Bonds4

About N-[6-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2,4-difluorobenzamide

N-[6-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2,4-difluorobenzamide (PubChem CID 46053350) has the molecular formula C24H21BrF2N4O2 and a molecular weight of 515.36 g/mol. Its IUPAC name is N-[6-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2,4-difluorobenzamide.

Molecular Properties

Compound NameN-[6-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2,4-difluorobenzamide
PubChem CID46053350
Molecular FormulaC24H21BrF2N4O2
Molecular Weight515.36 g/mol
Exact Mass514.08
IUPAC NameN-[6-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2,4-difluorobenzamide
SMILESO=C(Nc1ccc(N2CCCN(C(=O)c3ccc(Br)cc3)CC2)nc1)c1ccc(F)cc1F
InChIInChI=1S/C24H21BrF2N4O2/c25-17-4-2-16(3-5-17)24(33)31-11-1-10-30(12-13-31)22-9-7-19(15-28-22)29-23(32)20-8-6-18(26)14-21(20)27/h2-9,14-15H,1,10-13H2,(H,29,32)
InChIKeyRXQFRQOGXYRKAE-UHFFFAOYSA-N
XLogP4.73
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.36
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-difluoro-N-[6-[4-(4-methylbenzoyl)piperazin-1-yl]-3-pyridinyl]benzamide
CID 46041854
N-[6-(4-benzoyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-fluorobenzamide
CID 46053170
2,4-difluoro-N-[6-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide
CID 46053345
N-[6-[4-(2,4-difluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2,4-dimethoxybenzamide
CID 46053280
N-[6-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2,4-difluorobenzamide
CID 42857079
1-(3-chloro-4-fluorophenyl)-3-[6-[4-(2,4-difluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea
CID 46053456
1-[6-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(3-methylphenyl)urea
CID 46053438
N-[6-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-methylbenzamide
CID 42857024
1-[6-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 46053501
N-[6-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-4-tert-butylbenzamide
CID 42856918
[4-(2,4-difluorophenyl)piperazin-1-yl]-(6-pyrrolidin-1-yl-3-pyridinyl)methanone
CID 166339714
N-[6-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-pyridinyl]-2,2-dimethylpropanamide
CID 42856893

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2,4-difluorobenzamide?
The IUPAC name of N-[6-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2,4-difluorobenzamide (CID 46053350) is N-[6-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2,4-difluorobenzamide.
What is the SMILES notation for N-[6-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2,4-difluorobenzamide?
The canonical SMILES for N-[6-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2,4-difluorobenzamide is O=C(Nc1ccc(N2CCCN(C(=O)c3ccc(Br)cc3)CC2)nc1)c1ccc(F)cc1F.
What is the InChIKey of N-[6-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2,4-difluorobenzamide?
The InChIKey is RXQFRQOGXYRKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrF2N4O2/c25-17-4-2-16(3-5-17)24(33)31-11-1-10-30(12-13-31)22-9-7-19(15-28-22)29-23(32)20-8-6-18(26)14-21(20)27/h2-9,14-15H,1,10-13H2,(H,29,32).
What are the key properties of N-[6-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2,4-difluorobenzamide?
N-[6-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2,4-difluorobenzamide has a molecular weight of 515.36 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2,4-difluorobenzamide is sourced from PubChem (CID 46053350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).