2-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methylbenzamide

C21H16Cl2FN5O2 — CID 59089738

IUPAC2-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methylbenzamide
SMILES[H]/N=C(\N)c1ccc(C(=O)Nc2c(C)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1
InChIInChI=1S/C21H16Cl2FN5O2/c1-10-6-13(23)8-15(21(31)28-17-5-3-12(22)9-27-17)18(10)29-20(30)14-4-2-11(19(25)26)7-16(14)24/h2-9H,1H3,(H3,25,26)(H,29,30)(H,27,28,31)
InChIKeyKCECJDKZJXRVKK-UHFFFAOYSA-N
MW460.30 g/mol
LogP4.62
Rot. Bonds5

About 2-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methylbenzamide

2-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methylbenzamide (PubChem CID 59089738) has the molecular formula C21H16Cl2FN5O2 and a molecular weight of 460.30 g/mol. Its IUPAC name is 2-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methylbenzamide.

Molecular Properties

Compound Name2-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methylbenzamide
PubChem CID59089738
Molecular FormulaC21H16Cl2FN5O2
Molecular Weight460.30 g/mol
Exact Mass459.07
IUPAC Name2-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methylbenzamide
SMILES[H]/N=C(\N)c1ccc(C(=O)Nc2c(C)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1
InChIInChI=1S/C21H16Cl2FN5O2/c1-10-6-13(23)8-15(21(31)28-17-5-3-12(22)9-27-17)18(10)29-20(30)14-4-2-11(19(25)26)7-16(14)24/h2-9H,1H3,(H3,25,26)(H,29,30)(H,27,28,31)
InChIKeyKCECJDKZJXRVKK-UHFFFAOYSA-N
XLogP4.62
TPSA120.96 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.30
LogP ≤ 54.62
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 2-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methylbenzamide?
The IUPAC name of 2-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methylbenzamide (CID 59089738) is 2-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methylbenzamide.
What is the SMILES notation for 2-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methylbenzamide?
The canonical SMILES for 2-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methylbenzamide is [H]/N=C(\N)c1ccc(C(=O)Nc2c(C)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1.
What is the InChIKey of 2-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methylbenzamide?
The InChIKey is KCECJDKZJXRVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2FN5O2/c1-10-6-13(23)8-15(21(31)28-17-5-3-12(22)9-27-17)18(10)29-20(30)14-4-2-11(19(25)26)7-16(14)24/h2-9H,1H3,(H3,25,26)(H,29,30)(H,27,28,31).
What are the key properties of 2-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methylbenzamide?
2-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methylbenzamide has a molecular weight of 460.30 g/mol, XLogP of 4.62, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methylbenzamide is sourced from PubChem (CID 59089738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).