N-(5-bromo-2-pyridinyl)-2-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]-5-methylbenzamide

C26H25BrFN5O2 — CID 18728040

IUPACN-(5-bromo-2-pyridinyl)-2-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]-5-methylbenzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(C)cc2C(=O)Nc2ccc(Br)cn2)c(F)c1)N1CCCCC1
InChIInChI=1S/C26H25BrFN5O2/c1-16-5-9-22(20(13-16)26(35)32-23-10-7-18(27)15-30-23)31-25(34)19-8-6-17(14-21(19)28)24(29)33-11-3-2-4-12-33/h5-10,13-15,29H,2-4,11-12H2,1H3,(H,31,34)(H,30,32,35)/b29-24-
InChIKeyPNSRYTDQXKGPCF-OLFWJLLRSA-N
MW538.42 g/mol
LogP5.61
Rot. Bonds5

About N-(5-bromo-2-pyridinyl)-2-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]-5-methylbenzamide

N-(5-bromo-2-pyridinyl)-2-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]-5-methylbenzamide (PubChem CID 18728040) has the molecular formula C26H25BrFN5O2 and a molecular weight of 538.42 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-2-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]-5-methylbenzamide.

Molecular Properties

Compound NameN-(5-bromo-2-pyridinyl)-2-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]-5-methylbenzamide
PubChem CID18728040
Molecular FormulaC26H25BrFN5O2
Molecular Weight538.42 g/mol
Exact Mass537.12
IUPAC NameN-(5-bromo-2-pyridinyl)-2-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]-5-methylbenzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(C)cc2C(=O)Nc2ccc(Br)cn2)c(F)c1)N1CCCCC1
InChIInChI=1S/C26H25BrFN5O2/c1-16-5-9-22(20(13-16)26(35)32-23-10-7-18(27)15-30-23)31-25(34)19-8-6-17(14-21(19)28)24(29)33-11-3-2-4-12-33/h5-10,13-15,29H,2-4,11-12H2,1H3,(H,31,34)(H,30,32,35)/b29-24-
InChIKeyPNSRYTDQXKGPCF-OLFWJLLRSA-N
XLogP5.61
TPSA98.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.42
LogP ≤ 55.61
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)-2-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]-5-methylbenzamide?
The IUPAC name of N-(5-bromo-2-pyridinyl)-2-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]-5-methylbenzamide (CID 18728040) is N-(5-bromo-2-pyridinyl)-2-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]-5-methylbenzamide.
What is the SMILES notation for N-(5-bromo-2-pyridinyl)-2-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]-5-methylbenzamide?
The canonical SMILES for N-(5-bromo-2-pyridinyl)-2-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]-5-methylbenzamide is [H]/N=C(/c1ccc(C(=O)Nc2ccc(C)cc2C(=O)Nc2ccc(Br)cn2)c(F)c1)N1CCCCC1.
What is the InChIKey of N-(5-bromo-2-pyridinyl)-2-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]-5-methylbenzamide?
The InChIKey is PNSRYTDQXKGPCF-OLFWJLLRSA-N. The full InChI is InChI=1S/C26H25BrFN5O2/c1-16-5-9-22(20(13-16)26(35)32-23-10-7-18(27)15-30-23)31-25(34)19-8-6-17(14-21(19)28)24(29)33-11-3-2-4-12-33/h5-10,13-15,29H,2-4,11-12H2,1H3,(H,31,34)(H,30,32,35)/b29-24-.
What are the key properties of N-(5-bromo-2-pyridinyl)-2-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]-5-methylbenzamide?
N-(5-bromo-2-pyridinyl)-2-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]-5-methylbenzamide has a molecular weight of 538.42 g/mol, XLogP of 5.61, 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)-2-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]-5-methylbenzamide is sourced from PubChem (CID 18728040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).