N-[2-[(5-bromo-2-pyridinyl)carbamoyl]-4-fluorophenyl]-4-carbamimidoyl-2-fluorobenzamide

C20H14BrF2N5O2 — CID 18727726

IUPACN-[2-[(5-bromo-2-pyridinyl)carbamoyl]-4-fluorophenyl]-4-carbamimidoyl-2-fluorobenzamide
SMILES[H]/N=C(\N)c1ccc(C(=O)Nc2ccc(F)cc2C(=O)Nc2ccc(Br)cn2)c(F)c1
InChIInChI=1S/C20H14BrF2N5O2/c21-11-2-6-17(26-9-11)28-20(30)14-8-12(22)3-5-16(14)27-19(29)13-4-1-10(18(24)25)7-15(13)23/h1-9H,(H3,24,25)(H,27,29)(H,26,28,30)
InChIKeyONUXHMJLPWVBMC-UHFFFAOYSA-N
MW474.27 g/mol
LogP3.91
Rot. Bonds5

About N-[2-[(5-bromo-2-pyridinyl)carbamoyl]-4-fluorophenyl]-4-carbamimidoyl-2-fluorobenzamide

N-[2-[(5-bromo-2-pyridinyl)carbamoyl]-4-fluorophenyl]-4-carbamimidoyl-2-fluorobenzamide (PubChem CID 18727726) has the molecular formula C20H14BrF2N5O2 and a molecular weight of 474.27 g/mol. Its IUPAC name is N-[2-[(5-bromo-2-pyridinyl)carbamoyl]-4-fluorophenyl]-4-carbamimidoyl-2-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[(5-bromo-2-pyridinyl)carbamoyl]-4-fluorophenyl]-4-carbamimidoyl-2-fluorobenzamide
PubChem CID18727726
Molecular FormulaC20H14BrF2N5O2
Molecular Weight474.27 g/mol
Exact Mass473.03
IUPAC NameN-[2-[(5-bromo-2-pyridinyl)carbamoyl]-4-fluorophenyl]-4-carbamimidoyl-2-fluorobenzamide
SMILES[H]/N=C(\N)c1ccc(C(=O)Nc2ccc(F)cc2C(=O)Nc2ccc(Br)cn2)c(F)c1
InChIInChI=1S/C20H14BrF2N5O2/c21-11-2-6-17(26-9-11)28-20(30)14-8-12(22)3-5-16(14)27-19(29)13-4-1-10(18(24)25)7-15(13)23/h1-9H,(H3,24,25)(H,27,29)(H,26,28,30)
InChIKeyONUXHMJLPWVBMC-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-[2-[(5-bromo-2-pyridinyl)carbamoyl]-4-fluorophenyl]-4-carbamimidoyl-2-fluorobenzamide?
The IUPAC name of N-[2-[(5-bromo-2-pyridinyl)carbamoyl]-4-fluorophenyl]-4-carbamimidoyl-2-fluorobenzamide (CID 18727726) is N-[2-[(5-bromo-2-pyridinyl)carbamoyl]-4-fluorophenyl]-4-carbamimidoyl-2-fluorobenzamide.
What is the SMILES notation for N-[2-[(5-bromo-2-pyridinyl)carbamoyl]-4-fluorophenyl]-4-carbamimidoyl-2-fluorobenzamide?
The canonical SMILES for N-[2-[(5-bromo-2-pyridinyl)carbamoyl]-4-fluorophenyl]-4-carbamimidoyl-2-fluorobenzamide is [H]/N=C(\N)c1ccc(C(=O)Nc2ccc(F)cc2C(=O)Nc2ccc(Br)cn2)c(F)c1.
What is the InChIKey of N-[2-[(5-bromo-2-pyridinyl)carbamoyl]-4-fluorophenyl]-4-carbamimidoyl-2-fluorobenzamide?
The InChIKey is ONUXHMJLPWVBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrF2N5O2/c21-11-2-6-17(26-9-11)28-20(30)14-8-12(22)3-5-16(14)27-19(29)13-4-1-10(18(24)25)7-15(13)23/h1-9H,(H3,24,25)(H,27,29)(H,26,28,30).
What are the key properties of N-[2-[(5-bromo-2-pyridinyl)carbamoyl]-4-fluorophenyl]-4-carbamimidoyl-2-fluorobenzamide?
N-[2-[(5-bromo-2-pyridinyl)carbamoyl]-4-fluorophenyl]-4-carbamimidoyl-2-fluorobenzamide 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-[2-[(5-bromo-2-pyridinyl)carbamoyl]-4-fluorophenyl]-4-carbamimidoyl-2-fluorobenzamide is sourced from PubChem (CID 18727726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).