N-(5-bromo-2-pyridinyl)-2-[(4-carbamimidoylbenzoyl)amino]-4,5-difluorobenzamide

C20H14BrF2N5O2 — CID 18727596

IUPACN-(5-bromo-2-pyridinyl)-2-[(4-carbamimidoylbenzoyl)amino]-4,5-difluorobenzamide
SMILES[H]/N=C(\N)c1ccc(C(=O)Nc2cc(F)c(F)cc2C(=O)Nc2ccc(Br)cn2)cc1
InChIInChI=1S/C20H14BrF2N5O2/c21-12-5-6-17(26-9-12)28-20(30)13-7-14(22)15(23)8-16(13)27-19(29)11-3-1-10(2-4-11)18(24)25/h1-9H,(H3,24,25)(H,27,29)(H,26,28,30)
InChIKeyWJEXBEZUIYCZQG-UHFFFAOYSA-N
MW474.27 g/mol
LogP3.91
Rot. Bonds5

About N-(5-bromo-2-pyridinyl)-2-[(4-carbamimidoylbenzoyl)amino]-4,5-difluorobenzamide

N-(5-bromo-2-pyridinyl)-2-[(4-carbamimidoylbenzoyl)amino]-4,5-difluorobenzamide (PubChem CID 18727596) has the molecular formula C20H14BrF2N5O2 and a molecular weight of 474.27 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-2-[(4-carbamimidoylbenzoyl)amino]-4,5-difluorobenzamide.

Molecular Properties

Compound NameN-(5-bromo-2-pyridinyl)-2-[(4-carbamimidoylbenzoyl)amino]-4,5-difluorobenzamide
PubChem CID18727596
Molecular FormulaC20H14BrF2N5O2
Molecular Weight474.27 g/mol
Exact Mass473.03
IUPAC NameN-(5-bromo-2-pyridinyl)-2-[(4-carbamimidoylbenzoyl)amino]-4,5-difluorobenzamide
SMILES[H]/N=C(\N)c1ccc(C(=O)Nc2cc(F)c(F)cc2C(=O)Nc2ccc(Br)cn2)cc1
InChIInChI=1S/C20H14BrF2N5O2/c21-12-5-6-17(26-9-12)28-20(30)13-7-14(22)15(23)8-16(13)27-19(29)11-3-1-10(2-4-11)18(24)25/h1-9H,(H3,24,25)(H,27,29)(H,26,28,30)
InChIKeyWJEXBEZUIYCZQG-UHFFFAOYSA-N
XLogP3.91
TPSA120.96 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.27
LogP ≤ 53.91
H-Bond Donors ≤ 54
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-carbamimidoylbenzoyl)amino]-4,5-difluorobenzamide?
The IUPAC name of N-(5-bromo-2-pyridinyl)-2-[(4-carbamimidoylbenzoyl)amino]-4,5-difluorobenzamide (CID 18727596) is N-(5-bromo-2-pyridinyl)-2-[(4-carbamimidoylbenzoyl)amino]-4,5-difluorobenzamide.
What is the SMILES notation for N-(5-bromo-2-pyridinyl)-2-[(4-carbamimidoylbenzoyl)amino]-4,5-difluorobenzamide?
The canonical SMILES for N-(5-bromo-2-pyridinyl)-2-[(4-carbamimidoylbenzoyl)amino]-4,5-difluorobenzamide is [H]/N=C(\N)c1ccc(C(=O)Nc2cc(F)c(F)cc2C(=O)Nc2ccc(Br)cn2)cc1.
What is the InChIKey of N-(5-bromo-2-pyridinyl)-2-[(4-carbamimidoylbenzoyl)amino]-4,5-difluorobenzamide?
The InChIKey is WJEXBEZUIYCZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrF2N5O2/c21-12-5-6-17(26-9-12)28-20(30)13-7-14(22)15(23)8-16(13)27-19(29)11-3-1-10(2-4-11)18(24)25/h1-9H,(H3,24,25)(H,27,29)(H,26,28,30).
What are the key properties of N-(5-bromo-2-pyridinyl)-2-[(4-carbamimidoylbenzoyl)amino]-4,5-difluorobenzamide?
N-(5-bromo-2-pyridinyl)-2-[(4-carbamimidoylbenzoyl)amino]-4,5-difluorobenzamide has a molecular weight of 474.27 g/mol, XLogP of 3.91, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-pyridinyl)-2-[(4-carbamimidoylbenzoyl)amino]-4,5-difluorobenzamide is sourced from PubChem (CID 18727596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).