N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide

C22H19ClFN5O2 — CID 10160425

IUPACN-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N(C)C
InChIInChI=1S/C22H19ClFN5O2/c1-29(2)20(25)13-7-9-15(17(24)11-13)21(30)27-18-6-4-3-5-16(18)22(31)28-19-10-8-14(23)12-26-19/h3-12,25H,1-2H3,(H,27,30)(H,26,28,31)/b25-20-
InChIKeyIWTIZIRKIBQDFS-QQTULTPQSA-N
MW439.88 g/mol
LogP4.27
Rot. Bonds5

About N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide

N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide (PubChem CID 10160425) has the molecular formula C22H19ClFN5O2 and a molecular weight of 439.88 g/mol. Its IUPAC name is N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide
PubChem CID10160425
Molecular FormulaC22H19ClFN5O2
Molecular Weight439.88 g/mol
Exact Mass439.12
IUPAC NameN-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N(C)C
InChIInChI=1S/C22H19ClFN5O2/c1-29(2)20(25)13-7-9-15(17(24)11-13)21(30)27-18-6-4-3-5-16(18)22(31)28-19-10-8-14(23)12-26-19/h3-12,25H,1-2H3,(H,27,30)(H,26,28,31)/b25-20-
InChIKeyIWTIZIRKIBQDFS-QQTULTPQSA-N
XLogP4.27
TPSA98.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.88
LogP ≤ 54.27
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-chloro-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide?
The IUPAC name of N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide (CID 10160425) is N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide.
What is the SMILES notation for N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide?
The canonical SMILES for N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide is [H]/N=C(/c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N(C)C.
What is the InChIKey of N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide?
The InChIKey is IWTIZIRKIBQDFS-QQTULTPQSA-N. The full InChI is InChI=1S/C22H19ClFN5O2/c1-29(2)20(25)13-7-9-15(17(24)11-13)21(30)27-18-6-4-3-5-16(18)22(31)28-19-10-8-14(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-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide?
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide has a molecular weight of 439.88 g/mol, XLogP of 4.27, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide is sourced from PubChem (CID 10160425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).