N-(5-bromo-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-fluorobenzamide

C22H19BrFN5O2 — CID 10299693

IUPACN-(5-bromo-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-fluorobenzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(F)cc2C(=O)Nc2ccc(Br)cn2)cc1)N(C)C
InChIInChI=1S/C22H19BrFN5O2/c1-29(2)20(25)13-3-5-14(6-4-13)21(30)27-18-9-8-16(24)11-17(18)22(31)28-19-10-7-15(23)12-26-19/h3-12,25H,1-2H3,(H,27,30)(H,26,28,31)/b25-20-
InChIKeyMBFUTRDXWAXWAG-QQTULTPQSA-N
MW484.33 g/mol
LogP4.37
Rot. Bonds5

About N-(5-bromo-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-fluorobenzamide

N-(5-bromo-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-fluorobenzamide (PubChem CID 10299693) has the molecular formula C22H19BrFN5O2 and a molecular weight of 484.33 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-fluorobenzamide.

Molecular Properties

Compound NameN-(5-bromo-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-fluorobenzamide
PubChem CID10299693
Molecular FormulaC22H19BrFN5O2
Molecular Weight484.33 g/mol
Exact Mass483.07
IUPAC NameN-(5-bromo-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-fluorobenzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(F)cc2C(=O)Nc2ccc(Br)cn2)cc1)N(C)C
InChIInChI=1S/C22H19BrFN5O2/c1-29(2)20(25)13-3-5-14(6-4-13)21(30)27-18-9-8-16(24)11-17(18)22(31)28-19-10-7-15(23)12-26-19/h3-12,25H,1-2H3,(H,27,30)(H,26,28,31)/b25-20-
InChIKeyMBFUTRDXWAXWAG-QQTULTPQSA-N
XLogP4.37
TPSA98.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.33
LogP ≤ 54.37
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-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-fluorobenzamide?
The IUPAC name of N-(5-bromo-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-fluorobenzamide (CID 10299693) is N-(5-bromo-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-fluorobenzamide.
What is the SMILES notation for N-(5-bromo-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-fluorobenzamide?
The canonical SMILES for N-(5-bromo-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-fluorobenzamide is [H]/N=C(/c1ccc(C(=O)Nc2ccc(F)cc2C(=O)Nc2ccc(Br)cn2)cc1)N(C)C.
What is the InChIKey of N-(5-bromo-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-fluorobenzamide?
The InChIKey is MBFUTRDXWAXWAG-QQTULTPQSA-N. The full InChI is InChI=1S/C22H19BrFN5O2/c1-29(2)20(25)13-3-5-14(6-4-13)21(30)27-18-9-8-16(24)11-17(18)22(31)28-19-10-7-15(23)12-26-19/h3-12,25H,1-2H3,(H,27,30)(H,26,28,31)/b25-20-.
What are the key properties of N-(5-bromo-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-fluorobenzamide?
N-(5-bromo-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-fluorobenzamide has a molecular weight of 484.33 g/mol, XLogP of 4.37, 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-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-fluorobenzamide is sourced from PubChem (CID 10299693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).