N-(5-bromo-2-pyridinyl)-4,5-difluoro-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide

C25H22BrF2N5O2 — CID 18728060

IUPACN-(5-bromo-2-pyridinyl)-4,5-difluoro-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2cc(F)c(F)cc2C(=O)Nc2ccc(Br)cn2)cc1)N1CCCCC1
InChIInChI=1S/C25H22BrF2N5O2/c26-17-8-9-22(30-14-17)32-25(35)18-12-19(27)20(28)13-21(18)31-24(34)16-6-4-15(5-7-16)23(29)33-10-2-1-3-11-33/h4-9,12-14,29H,1-3,10-11H2,(H,31,34)(H,30,32,35)/b29-23-
InChIKeyHEVREYOKTPFEMQ-FAJYDZGRSA-N
MW542.38 g/mol
LogP5.44
Rot. Bonds5

About N-(5-bromo-2-pyridinyl)-4,5-difluoro-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide

N-(5-bromo-2-pyridinyl)-4,5-difluoro-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide (PubChem CID 18728060) has the molecular formula C25H22BrF2N5O2 and a molecular weight of 542.38 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-4,5-difluoro-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide.

Molecular Properties

Compound NameN-(5-bromo-2-pyridinyl)-4,5-difluoro-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide
PubChem CID18728060
Molecular FormulaC25H22BrF2N5O2
Molecular Weight542.38 g/mol
Exact Mass541.09
IUPAC NameN-(5-bromo-2-pyridinyl)-4,5-difluoro-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2cc(F)c(F)cc2C(=O)Nc2ccc(Br)cn2)cc1)N1CCCCC1
InChIInChI=1S/C25H22BrF2N5O2/c26-17-8-9-22(30-14-17)32-25(35)18-12-19(27)20(28)13-21(18)31-24(34)16-6-4-15(5-7-16)23(29)33-10-2-1-3-11-33/h4-9,12-14,29H,1-3,10-11H2,(H,31,34)(H,30,32,35)/b29-23-
InChIKeyHEVREYOKTPFEMQ-FAJYDZGRSA-N
XLogP5.44
TPSA98.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.38
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-pyridinyl)-4,5-difluoro-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide?
The IUPAC name of N-(5-bromo-2-pyridinyl)-4,5-difluoro-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide (CID 18728060) is N-(5-bromo-2-pyridinyl)-4,5-difluoro-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide.
What is the SMILES notation for N-(5-bromo-2-pyridinyl)-4,5-difluoro-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide?
The canonical SMILES for N-(5-bromo-2-pyridinyl)-4,5-difluoro-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide is [H]/N=C(/c1ccc(C(=O)Nc2cc(F)c(F)cc2C(=O)Nc2ccc(Br)cn2)cc1)N1CCCCC1.
What is the InChIKey of N-(5-bromo-2-pyridinyl)-4,5-difluoro-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide?
The InChIKey is HEVREYOKTPFEMQ-FAJYDZGRSA-N. The full InChI is InChI=1S/C25H22BrF2N5O2/c26-17-8-9-22(30-14-17)32-25(35)18-12-19(27)20(28)13-21(18)31-24(34)16-6-4-15(5-7-16)23(29)33-10-2-1-3-11-33/h4-9,12-14,29H,1-3,10-11H2,(H,31,34)(H,30,32,35)/b29-23-.
What are the key properties of N-(5-bromo-2-pyridinyl)-4,5-difluoro-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide?
N-(5-bromo-2-pyridinyl)-4,5-difluoro-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide has a molecular weight of 542.38 g/mol, XLogP of 5.44, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-pyridinyl)-4,5-difluoro-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide is sourced from PubChem (CID 18728060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).