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

C21H16Cl2FN5O3 — CID 18727586

IUPAC2-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxybenzamide
SMILES[H]/N=C(\N)c1ccc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1
InChIInChI=1S/C21H16Cl2FN5O3/c1-32-16-8-12(23)7-14(21(31)28-17-5-3-11(22)9-27-17)18(16)29-20(30)13-4-2-10(19(25)26)6-15(13)24/h2-9H,1H3,(H3,25,26)(H,29,30)(H,27,28,31)
InChIKeySZZVIRYPZDXGCF-UHFFFAOYSA-N
MW476.30 g/mol
LogP4.32
Rot. Bonds6

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

2-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxybenzamide (PubChem CID 18727586) has the molecular formula C21H16Cl2FN5O3 and a molecular weight of 476.30 g/mol. Its IUPAC name is 2-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxybenzamide.

Molecular Properties

Compound Name2-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxybenzamide
PubChem CID18727586
Molecular FormulaC21H16Cl2FN5O3
Molecular Weight476.30 g/mol
Exact Mass475.06
IUPAC Name2-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxybenzamide
SMILES[H]/N=C(\N)c1ccc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1
InChIInChI=1S/C21H16Cl2FN5O3/c1-32-16-8-12(23)7-14(21(31)28-17-5-3-11(22)9-27-17)18(16)29-20(30)13-4-2-10(19(25)26)6-15(13)24/h2-9H,1H3,(H3,25,26)(H,29,30)(H,27,28,31)
InChIKeySZZVIRYPZDXGCF-UHFFFAOYSA-N
XLogP4.32
TPSA130.19 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.30
LogP ≤ 54.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-methoxybenzamide?
The IUPAC name of 2-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxybenzamide (CID 18727586) is 2-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxybenzamide.
What is the SMILES notation for 2-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxybenzamide?
The canonical SMILES for 2-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxybenzamide is [H]/N=C(\N)c1ccc(C(=O)Nc2c(OC)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-methoxybenzamide?
The InChIKey is SZZVIRYPZDXGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2FN5O3/c1-32-16-8-12(23)7-14(21(31)28-17-5-3-11(22)9-27-17)18(16)29-20(30)13-4-2-10(19(25)26)6-15(13)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-methoxybenzamide?
2-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxybenzamide has a molecular weight of 476.30 g/mol, XLogP of 4.32, 6 rotatable bonds, 4 hydrogen bond donors, and 5 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-methoxybenzamide is sourced from PubChem (CID 18727586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).