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

C22H18BrF2N5O2 — CID 10300703

IUPACN-[2-[(5-bromo-2-pyridinyl)carbamoyl]-4-fluorophenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(F)cc2C(=O)Nc2ccc(Br)cn2)c(F)c1)N(C)C
InChIInChI=1S/C22H18BrF2N5O2/c1-30(2)20(26)12-3-6-15(17(25)9-12)21(31)28-18-7-5-14(24)10-16(18)22(32)29-19-8-4-13(23)11-27-19/h3-11,26H,1-2H3,(H,28,31)(H,27,29,32)/b26-20-
InChIKeyOHBDDNIBNKBYNM-QOMWVZHYSA-N
MW502.32 g/mol
LogP4.51
Rot. Bonds5

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

N-[2-[(5-bromo-2-pyridinyl)carbamoyl]-4-fluorophenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide (PubChem CID 10300703) has the molecular formula C22H18BrF2N5O2 and a molecular weight of 502.32 g/mol. Its IUPAC name is N-[2-[(5-bromo-2-pyridinyl)carbamoyl]-4-fluorophenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[(5-bromo-2-pyridinyl)carbamoyl]-4-fluorophenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide
PubChem CID10300703
Molecular FormulaC22H18BrF2N5O2
Molecular Weight502.32 g/mol
Exact Mass501.06
IUPAC NameN-[2-[(5-bromo-2-pyridinyl)carbamoyl]-4-fluorophenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(F)cc2C(=O)Nc2ccc(Br)cn2)c(F)c1)N(C)C
InChIInChI=1S/C22H18BrF2N5O2/c1-30(2)20(26)12-3-6-15(17(25)9-12)21(31)28-18-7-5-14(24)10-16(18)22(32)29-19-8-4-13(23)11-27-19/h3-11,26H,1-2H3,(H,28,31)(H,27,29,32)/b26-20-
InChIKeyOHBDDNIBNKBYNM-QOMWVZHYSA-N
XLogP4.51
TPSA98.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.32
LogP ≤ 54.51
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-[2-[(5-bromo-2-pyridinyl)carbamoyl]-4-fluorophenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide?
The IUPAC name of N-[2-[(5-bromo-2-pyridinyl)carbamoyl]-4-fluorophenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide (CID 10300703) is N-[2-[(5-bromo-2-pyridinyl)carbamoyl]-4-fluorophenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide.
What is the SMILES notation for N-[2-[(5-bromo-2-pyridinyl)carbamoyl]-4-fluorophenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide?
The canonical SMILES for N-[2-[(5-bromo-2-pyridinyl)carbamoyl]-4-fluorophenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide is [H]/N=C(/c1ccc(C(=O)Nc2ccc(F)cc2C(=O)Nc2ccc(Br)cn2)c(F)c1)N(C)C.
What is the InChIKey of N-[2-[(5-bromo-2-pyridinyl)carbamoyl]-4-fluorophenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide?
The InChIKey is OHBDDNIBNKBYNM-QOMWVZHYSA-N. The full InChI is InChI=1S/C22H18BrF2N5O2/c1-30(2)20(26)12-3-6-15(17(25)9-12)21(31)28-18-7-5-14(24)10-16(18)22(32)29-19-8-4-13(23)11-27-19/h3-11,26H,1-2H3,(H,28,31)(H,27,29,32)/b26-20-.
What are the key properties of N-[2-[(5-bromo-2-pyridinyl)carbamoyl]-4-fluorophenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide?
N-[2-[(5-bromo-2-pyridinyl)carbamoyl]-4-fluorophenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide has a molecular weight of 502.32 g/mol, XLogP of 4.51, 5 rotatable bonds, 3 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-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide is sourced from PubChem (CID 10300703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).