5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(N'-methylcarbamimidoyl)benzoyl]amino]-3-methoxybenzamide

C22H18Cl2FN5O3 — CID 18727820

IUPAC5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(N'-methylcarbamimidoyl)benzoyl]amino]-3-methoxybenzamide
SMILESC/N=C(\N)c1ccc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1
InChIInChI=1S/C22H18Cl2FN5O3/c1-27-20(26)11-3-5-14(16(25)7-11)21(31)30-19-15(8-13(24)9-17(19)33-2)22(32)29-18-6-4-12(23)10-28-18/h3-10H,1-2H3,(H2,26,27)(H,30,31)(H,28,29,32)
InChIKeyRYALLAXHHUEMGT-UHFFFAOYSA-N
MW490.32 g/mol
LogP4.38
Rot. Bonds6

About 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(N'-methylcarbamimidoyl)benzoyl]amino]-3-methoxybenzamide

5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(N'-methylcarbamimidoyl)benzoyl]amino]-3-methoxybenzamide (PubChem CID 18727820) has the molecular formula C22H18Cl2FN5O3 and a molecular weight of 490.32 g/mol. Its IUPAC name is 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(N'-methylcarbamimidoyl)benzoyl]amino]-3-methoxybenzamide.

Molecular Properties

Compound Name5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(N'-methylcarbamimidoyl)benzoyl]amino]-3-methoxybenzamide
PubChem CID18727820
Molecular FormulaC22H18Cl2FN5O3
Molecular Weight490.32 g/mol
Exact Mass489.08
IUPAC Name5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(N'-methylcarbamimidoyl)benzoyl]amino]-3-methoxybenzamide
SMILESC/N=C(\N)c1ccc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1
InChIInChI=1S/C22H18Cl2FN5O3/c1-27-20(26)11-3-5-14(16(25)7-11)21(31)30-19-15(8-13(24)9-17(19)33-2)22(32)29-18-6-4-12(23)10-28-18/h3-10H,1-2H3,(H2,26,27)(H,30,31)(H,28,29,32)
InChIKeyRYALLAXHHUEMGT-UHFFFAOYSA-N
XLogP4.38
TPSA118.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.32
LogP ≤ 54.38
H-Bond Donors ≤ 53
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 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(N'-methylcarbamimidoyl)benzoyl]amino]-3-methoxybenzamide?
The IUPAC name of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(N'-methylcarbamimidoyl)benzoyl]amino]-3-methoxybenzamide (CID 18727820) is 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(N'-methylcarbamimidoyl)benzoyl]amino]-3-methoxybenzamide.
What is the SMILES notation for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(N'-methylcarbamimidoyl)benzoyl]amino]-3-methoxybenzamide?
The canonical SMILES for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(N'-methylcarbamimidoyl)benzoyl]amino]-3-methoxybenzamide is C/N=C(\N)c1ccc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1.
What is the InChIKey of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(N'-methylcarbamimidoyl)benzoyl]amino]-3-methoxybenzamide?
The InChIKey is RYALLAXHHUEMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2FN5O3/c1-27-20(26)11-3-5-14(16(25)7-11)21(31)30-19-15(8-13(24)9-17(19)33-2)22(32)29-18-6-4-12(23)10-28-18/h3-10H,1-2H3,(H2,26,27)(H,30,31)(H,28,29,32).
What are the key properties of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(N'-methylcarbamimidoyl)benzoyl]amino]-3-methoxybenzamide?
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(N'-methylcarbamimidoyl)benzoyl]amino]-3-methoxybenzamide has a molecular weight of 490.32 g/mol, XLogP of 4.38, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(N'-methylcarbamimidoyl)benzoyl]amino]-3-methoxybenzamide is sourced from PubChem (CID 18727820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).